Grand Master is running on host XXXXXX rank # 1 is running on host XXXXXX rank # 2 is running on host XXXXXX ****************************************************** * Firefly version 8.2.0, build number 10203 * * Compiled on Monday, 19-09-2016, 15:30:23 * *Code development and Intel/AMD specific optimization* * Copyright (c) 1994, 2016 by Alex A. Granovsky, * * Firefly Project, Moscow, Russia. * * Some parts of this program include code due to * * work of Jim Kress, Peter Burger, and Robert Ponec. * ****************************************************** * Firefly Project homepage: * * http://classic.chem.msu.su/gran/firefly/index.html * * e-mail: * * gran@classic.chem.msu.su * *This program is not a free software and is provided * *exclusively to its registered users under the terms * * of Firefly package license agreement * * Unauthorized use of Firefly is strongly prohibited * * This program may not be redistributed without * * the specific, written permission of its developers.* ****************************************************** ****************************************************** * PARTIALLY BASED ON US GAMESS VERSION 6 JUN 1999, * * US GAMESS VERSIONS 6 SEP 2001 AND 12 DEC 2003 * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, * * M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ****************************************************** Core i7 / Win32 Firefly version running under Windows NT Running on Intel CPU: Brand ID 0, Family 6, Model 42, Stepping 7 CPU Brand String : Intel(R) Core(TM) i5-2500 CPU @ 3.30GHz CPU Features : x87 FPU, CMOV, MMX, SSE, SSE2, SSE3, SSSE3, SSE4.1, SSE4.2, AVX, HTT, MWAIT, EM64T Data cache size : L1 32 KB, L2 256 KB, L3 6144 KB max # of cores/package : 8 max # of threads/package : 16 max cache sharing level : 16 actual # of cores/package : 4 actual # of threads/package : 4 actual # of threads/core : 1 Operating System successfully passed SSE support test. Operating System supports AVX/FMA. PARALLEL VERSION (UNIFIED) RUNNING USING 3 PROCESSES (RANKS) EXECUTION OF FIREFLY BEGUN 9:30:22 13-OCT-2017 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL COORD=ZMTMPC RUNTYP=RSURFACE SCFTYP=RHF $END INPUT CARD> $CONTRL UNITS=ANGS MAXIT=100 NZVAR=18 MULT=1 $END INPUT CARD> $SCF DAMP=.TRUE. $End INPUT CARD> $BASIS GBASIS=STO NGAUSS=3 $END INPUT CARD> $SURF VECT1(15)=1 ORIG1=-60.006747 DISP1=3.061224 NDISP1=50 $END INPUT CARD> $STATPT METHOD=GDIIS IFREEZ(1)=15, $End INPUT CARD> $SYSTEM TIMLIM=3000 MWORDS=250 $END INPUT CARD> $DATA INPUT CARD>Ethane INPUT CARD>C1 INPUT CARD>C 0.000000 0 0.000000 0 0.000000 0 0 0 0 INPUT CARD>C 1.531639 1 0.000000 0 0.000000 0 1 0 0 INPUT CARD>H 1.114387 1 110.985499 1 0.000000 0 1 2 0 INPUT CARD>H 1.114415 1 110.986945 1 119.993253 1 1 2 3 INPUT CARD>H 1.114360 1 110.994812 1 239.993806 1 1 2 3 INPUT CARD>H 1.114387 1 110.985499 1 179.974377 1 2 1 3 INPUT CARD>H 1.114415 1 110.986945 1 60.006747 -1 2 1 3 INPUT CARD>H 1.114360 1 110.994812 1 300.006194 1 2 1 3 INPUT CARD> $End 250000000 WORDS OF MEMORY AVAILABLE This job is executing on 1 unique host(s) Minimum number of processes per host is: 3 Maximum number of processes per host is: 3 On master's host, detected 4 CPU core(s) in aggregate Creating thread pool to serve up to 128 threads. Activating Call64 option. Using 64-bit DGEMM by default. Loading P2P interface library... loaded successfully (version 2.4). Initializing global P2P interface... topology done. BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE NDFUNC= 0 NFFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE --------- Ethane THE POINT GROUP OF THE MOLECULE IS C1 THE ORDER OF THE PRINCIPAL AXIS IS 0 YOUR FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 239.9938060 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 60.0067470 0 H 2 1.1143600 1 110.9948120 3 300.0061940 0 THE MOMENTS OF INERTIA ARE (AMU-ANGSTROM**2) IXX= 6.546 IYY= 25.555 IZZ= 25.556 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z C 6.0 -1.4471891165 -0.0000161489 0.0000291835 C 6.0 1.4471891139 0.0000555284 -0.0000730997 H 1.0 -2.2013635067 1.4638358581 1.3127039699 H 1.0 -2.2015202397 0.4050492882 -1.9239994572 H 1.0 -2.2016070704 -1.8686610795 0.6112260300 H 1.0 2.2013635419 -1.4643833559 -1.3120931036 H 1.0 2.2015202371 -0.4050099086 1.9239555410 H 1.0 2.2016070679 1.8687004590 -0.6112699462 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5316390 * 1.1143870 * 1.1144150 * 2 C 1.5316390 * 0.0000000 2.1932447 * 2.1932843 * 3 H 1.1143870 * 2.1932447 * 0.0000000 1.8021012 * 4 H 1.1144150 * 2.1932843 * 1.8021012 * 0.0000000 5 H 1.1143600 * 2.1933423 * 1.8021267 * 1.8020894 * 6 H 2.1932447 * 1.1143870 * 3.1238507 2.5518521 * 7 H 2.1932843 * 1.1144150 * 2.5516878 * 3.1239263 8 H 2.1933423 * 1.1143600 * 2.5516956 * 2.5517682 * H H H H 1 C 1.1143600 * 2.1932447 * 2.1932843 * 2.1933423 * 2 C 2.1933423 * 1.1143870 * 1.1144150 * 1.1143600 * 3 H 1.8021267 * 3.1238507 2.5516878 * 2.5516956 * 4 H 1.8020894 * 2.5518521 * 3.1239263 2.5517682 * 5 H 0.0000000 2.5515314 * 2.5517682 * 3.1239685 6 H 2.5515314 * 0.0000000 1.8018684 * 1.8023593 * 7 H 2.5517682 * 1.8018684 * 0.0000000 1.8020894 * 8 H 3.1239685 1.8023593 * 1.8020894 * 0.0000000 * ... LESS THAN 3.000 ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY SHELL TYPE PRIM EXPONENT CONTRACTION COEFFICIENTS C 1 S 1 71.616837 2.707814 ( 0.154329) 1 S 2 13.045096 2.618880 ( 0.535328) 1 S 3 3.530512 0.816191 ( 0.444635) 2 L 4 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 2 L 5 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 2 L 6 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) C 3 S 7 71.616837 2.707814 ( 0.154329) 3 S 8 13.045096 2.618880 ( 0.535328) 3 S 9 3.530512 0.816191 ( 0.444635) 4 L 10 2.941249 -0.160017 ( -0.099967) 0.856045 ( 0.155916) 4 L 11 0.683483 0.214036 ( 0.399513) 0.538304 ( 0.607684) 4 L 12 0.222290 0.161536 ( 0.700115) 0.085276 ( 0.391957) H 5 S 13 3.425251 0.276934 ( 0.154329) 5 S 14 0.623914 0.267839 ( 0.535328) 5 S 15 0.168855 0.083474 ( 0.444635) H 6 S 16 3.425251 0.276934 ( 0.154329) 6 S 17 0.623914 0.267839 ( 0.535328) 6 S 18 0.168855 0.083474 ( 0.444635) H 7 S 19 3.425251 0.276934 ( 0.154329) 7 S 20 0.623914 0.267839 ( 0.535328) 7 S 21 0.168855 0.083474 ( 0.444635) H 8 S 22 3.425251 0.276934 ( 0.154329) 8 S 23 0.623914 0.267839 ( 0.535328) 8 S 24 0.168855 0.083474 ( 0.444635) H 9 S 25 3.425251 0.276934 ( 0.154329) 9 S 26 0.623914 0.267839 ( 0.535328) 9 S 27 0.168855 0.083474 ( 0.444635) H 10 S 28 3.425251 0.276934 ( 0.154329) 10 S 29 0.623914 0.267839 ( 0.535328) 10 S 30 0.168855 0.083474 ( 0.444635) TOTAL NUMBER OF SHELLS = 10 TOTAL NUMBER OF BASIS FUNCTIONS = 16 NUMBER OF ELECTRONS = 18 CHARGE OF MOLECULE = 0 STATE MULTIPLICITY = 1 NUMBER OF OCCUPIED ORBITALS (ALPHA) = 9 NUMBER OF OCCUPIED ORBITALS (BETA ) = 9 TOTAL NUMBER OF ATOMS = 8 THE NUCLEAR REPULSION ENERGY IS 41.7329276807 $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=SURFACE EXETYP=RUN MPLEVL= 0 LOCAL =NONE UNITS =ANGS MULT = 1 ICHARG= 0 MAXIT = 100 NPRINT= 7 IREST = 0 COORD =ZMTMPC ECP =NONE NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 NZVAR = 18 NOSYM = 0 INTTYP=POPLE GEOM =INPUT PLTORB= F MOLPLT= F RPAC = F AIMPAC= 0 FRIEND= CITYP =NONE DFTTYP=NONE $SYSTEM OPTIONS --------------- KDIAG = 0 MEMORY=250000000 TIMLIM= 180000.0 SEC. COREFL= F PTIME = F XDR = F BALTYP=NXTVAL CBASE = 00401000 FBASE = 5E8610C0 ---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT DAMPING IN EFFECT SOSCF IN EFFECT ---------------------- INTEGRAL INPUT OPTIONS ---------------------- NOPK = 1 NORDER= 0 SCHWRZ= T ATTENTION! AO INTEGRALS WILL BE PACKED. THRESHOLD FOR PACKING PKTHR = 0.10000000D-01 ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTTRF = 1.0E-09 MPTRAN = 0 DIRTRF = F AOINTS =DUP IREST = 0 --- ENCODED Z MATRIX --- COORD TYPE I J K L M N 1 1 2 1 2 1 3 1 3 2 3 1 2 4 1 4 1 5 2 4 1 2 6 3 4 1 2 3 7 1 5 1 8 2 5 1 2 9 3 5 1 2 3 10 1 6 2 11 2 6 2 1 12 3 6 2 1 3 13 1 7 2 14 2 7 2 1 15 3 7 2 1 3 16 1 8 2 17 2 8 2 1 18 3 8 2 1 3 THE DETERMINANT OF THE G MATRIX IS 10**( -7) -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.0473153 60.0067470 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ------------------------------------------ THE POINT GROUP IS C1 , NAXIS= 0, ORDER= 1 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A = 16 ..... DONE SETTING UP THE RUN ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.05 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 58.29%, TOTAL = 145.72% ----------------------------------- RELAXED POTENTIAL SURFACE MAP INPUT ----------------------------------- COORD 1 IS VECTOR WITH COMPONENTS: 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0092358847 0.0000000000 0.0000000000 0.0000000000 IT HAS ORIGIN= -60.007, DISPLACEMENT= 3.061 AND 50 STEPS. TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.13520556 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.04858009 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00092888 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000283 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.0000000 0.0000000 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7666116319 0.0016270646 -0.0008705461 C 6.0 0.7632789825 -0.0707491101 0.0098263562 H 1.0 -1.1411636575 0.6518701403 0.8229941930 H 1.0 -1.1396809304 0.4198535922 -0.9641081400 H 1.0 -1.2151010721 -1.0100624619 0.1300482592 H 1.0 1.1378115695 -0.7213613089 -0.8137557549 H 1.0 1.1860469541 0.5417840799 0.8392786608 H 1.0 1.2117684227 0.9409404164 -0.1210924491 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.0000000 0.0000000 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 0.0000000 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 100.56% ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F SYMDEN= F TOLZ = 0.0E+00 TOLE = 0.0E+00 INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 7648 WORDS. LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04895580E+00 SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 9 ORBITALS ARE OCCUPIED ( 2 CORE ORBITALS). 3=A 4=A 5=A 6=A 7=A 8=A 9=A 10=A 11=A 12=A 13=A 14=A 15=A 16=A ...... END OF INITIAL ORBITAL SELECTION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.44% TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9101 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.64% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING 1 0 0 -78.049854141 -78.049854141 0.285120544 0.000000000 0.000000000 1.000000000 ---------------START SECOND ORDER SCF--------------- 2 1 0 -78.147221157 -0.097367016 0.075544111 0.016133307 0.000000000 1.000000000 3 2 0 -78.150887754 -0.003666597 0.025779440 0.005209598 0.000000000 1.000000000 4 3 0 -78.151215444 -0.000327690 0.002146003 0.000768762 0.000000000 1.000000000 5 4 0 -78.151221822 -0.000006378 0.000786231 0.000229541 0.000000000 1.000000000 6 5 0 -78.151222423 -0.000000600 0.000086651 0.000035968 0.000000000 1.000000000 7 6 0 -78.151222438 -0.000000015 0.000028583 0.000009525 0.000000000 1.000000000 8 7 0 -78.151222438 -0.000000001 0.000006097 0.000001908 0.000000000 1.000000000 9 8 0 -78.151222438 0.000000000 0.000001190 0.000000466 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1512224383 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.06 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 24.03%, TOTAL = 61.60% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 60.16% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 55.16% NSERCH= 0 ENERGY= -78.1512224 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0204976 -0.0072263 -0.0001046 2 C 6.0 -0.0068021 -0.0854157 0.0120722 3 H 1.0 -0.0065053 0.0141853 0.0178483 4 H 1.0 -0.0036509 0.0098740 -0.0192180 5 H 1.0 -0.0097947 -0.0210520 0.0019813 6 H 1.0 -0.0180230 -0.0054479 -0.0515827 7 H 1.0 -0.0095839 0.1242997 -0.0908343 8 H 1.0 0.0338623 -0.0292171 0.1298378 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0007490 2 STRETCH 3 1 1.1143870 0.0236588 3 BEND 3 1 2 110.9854990 -0.0032240 4 STRETCH 4 1 1.1144150 0.0215388 5 BEND 4 1 2 110.9869450 -0.0078193 6 TORSION 4 1 2 3 119.9932530 -0.0030791 7 STRETCH 5 1 1.1143600 0.0232872 8 BEND 5 1 2 110.9948120 0.0009732 9 TORSION 5 1 2 3 -120.0061940 -0.0014478 10 STRETCH 6 2 1.1143870 0.0352452 11 BEND 6 2 1 110.9854990 -0.0693060 12 TORSION 6 2 1 3 179.9743770 0.0516460 13 STRETCH 7 2 1.1144150 -0.0029224 14 BEND 7 2 1 110.9869450 -0.0339109 15 TORSION 7 2 1 3 0.0000000 -0.3015805 16 STRETCH 8 2 1.1143600 -0.0281506 17 BEND 8 2 1 110.9948120 0.1042008 18 TORSION 8 2 1 3 -59.9938060 0.2456932 MAXIMUM GRADIENT = 0.2456932 RMS GRADIENT = 0.0681246 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.175883 TRIM/QA LAMBDA FOR NON-TS MODES = -0.71612994 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01182770 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006725 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 7 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 8 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 54.25% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665501145 0.0065207172 -0.0012752281 C 6.0 0.7631866296 -0.0738035854 0.0209416063 H 1.0 -1.1461737255 0.6074064765 0.8414340971 H 1.0 -1.1331722370 0.4679365789 -0.9342525307 H 1.0 -1.2149279734 -0.9980564464 0.0727115964 H 1.0 1.2094397668 -0.7012875585 -0.7598111060 H 1.0 1.2176837537 0.4826129071 0.8747857733 H 1.0 1.1071988555 0.9425137305 -0.3290319638 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8950703 1.5320053 2 STRETCH 3 1 2.0832778 1.1024231 3 BEND 3 1 2 1.9404971 111.1822922 4 STRETCH 4 1 2.0853563 1.1035230 5 BEND 4 1 2 1.9454179 111.4642331 6 TORSION 4 1 2 3 2.0974644 120.1758574 7 STRETCH 5 1 2.0835823 1.1025843 8 BEND 5 1 2 1.9361881 110.9354079 9 TORSION 5 1 2 3 -2.0930046 -119.9203322 10 STRETCH 6 2 2.0722058 1.0965641 11 BEND 6 2 1 2.0108967 115.2158959 12 TORSION 6 2 1 3 3.0876889 176.9115435 13 STRETCH 7 2 2.1087318 1.1158928 14 BEND 7 2 1 1.9732143 113.0568493 15 TORSION 7 2 1 3 0.0000000 0.0000000 16 STRETCH 8 2 2.1327356 1.1285951 17 BEND 8 2 1 1.8262160 104.6344696 18 TORSION 8 2 1 3 -1.3013960 -74.5645000 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5320053 H 1 1.1024231 2 111.1822922 H 1 1.1035230 2 111.4642331 3 120.1758574 0 H 1 1.1025843 2 110.9354079 3 -119.9203322 0 H 2 1.0965641 1 115.2158959 3 176.9115435 0 H 2 1.1158928 1 113.0568493 3 0.0000000 0 H 2 1.1285951 1 104.6344696 3 -74.5645000 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5320053 * 1.1024231 * 1.1035230 * 2 C 1.5320053 * 0.0000000 2.1869870 * 2.1913592 * 3 H 1.1024231 * 2.1869870 * 0.0000000 1.7812029 * 4 H 1.1035230 * 2.1913592 * 1.7812029 * 0.0000000 5 H 1.1025843 * 2.1840011 * 1.7813401 * 1.7803922 * 6 H 2.2317942 * 1.0965641 * 3.1345783 2.6239943 * 7 H 2.2206600 * 1.1158928 * 2.3673842 * 2.9663713 * 8 H 2.1200100 * 1.1285951 * 2.5612449 * 2.3687081 * H H H H 1 C 1.1025843 * 2.2317942 * 2.2206600 * 2.1200100 * 2 C 2.1840011 * 1.0965641 * 1.1158928 * 1.1285951 * 3 H 1.7813401 * 3.1345783 2.3673842 * 2.5612449 * 4 H 1.7803922 * 2.6239943 * 2.9663713 * 2.3687081 * 5 H 0.0000000 2.5804505 * 2.9585984 * 3.0527829 6 H 2.5804505 * 0.0000000 2.0183149 * 1.7023826 * 7 H 2.9585984 * 2.0183149 * 0.0000000 1.2934036 * 8 H 3.0527829 1.7023826 * 1.2934036 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 1532.09%, TOTAL = 62.92% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05924922E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9101 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 61.11% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.212758264 -78.212758264 0.062541098 0.016727881 0.000000000 1.000000000 2 1 0 -78.217800705 -0.005042440 0.033711328 0.006075560 0.000000000 1.000000000 3 2 0 -78.218478700 -0.000677995 0.000998964 0.000447487 0.000000000 1.000000000 4 3 0 -78.218481015 -0.000002315 0.000359593 0.000141563 0.000000000 1.000000000 5 4 0 -78.218481232 -0.000000217 0.000058127 0.000017828 0.000000000 1.000000000 6 5 0 -78.218481235 -0.000000003 0.000008205 0.000002661 0.000000000 1.000000000 7 6 0 -78.218481235 0.000000000 0.000001731 0.000000447 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2184812350 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 59.01% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 58.45% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 229.90%, TOTAL = 64.46% NSERCH= 1 ENERGY= -78.2184812 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0193210 0.0119108 -0.0044490 2 C 6.0 -0.0251875 -0.1407982 0.0259100 3 H 1.0 -0.0057243 0.0077114 0.0108569 4 H 1.0 -0.0049175 0.0075512 -0.0113558 5 H 1.0 -0.0036544 -0.0127666 -0.0002847 6 H 1.0 -0.0082912 0.0154685 -0.0397865 7 H 1.0 -0.0027718 0.0969375 -0.0401182 8 H 1.0 0.0312258 0.0139854 0.0592274 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5320053 -0.0041860 2 STRETCH 3 1 1.1024231 0.0144735 3 BEND 3 1 2 111.1822922 0.0016375 4 STRETCH 4 1 1.1035230 0.0143920 5 BEND 4 1 2 111.4642331 0.0004583 6 TORSION 4 1 2 3 120.1758574 -0.0033509 7 STRETCH 5 1 1.1025843 0.0130988 8 BEND 5 1 2 110.9354079 -0.0037849 9 TORSION 5 1 2 3 -119.9203322 -0.0024177 10 STRETCH 6 2 1.0965641 0.0161023 11 BEND 6 2 1 115.2158959 -0.0378545 12 TORSION 6 2 1 3 176.9115435 0.0675426 13 STRETCH 7 2 1.1158928 0.0165097 14 BEND 7 2 1 113.0568493 -0.0341433 15 TORSION 7 2 1 3 0.0000000 -0.1986234 16 STRETCH 8 2 1.1285951 0.0037459 17 BEND 8 2 1 104.6344696 0.0669183 18 TORSION 8 2 1 3 -74.5645000 0.1251807 MAXIMUM GRADIENT = 0.1251807 RMS GRADIENT = 0.0397876 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0672587967 PREDICTED ENERGY CHANGE WAS -0.0755710124 RATIO= 0.890 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.722206 TRIM/QA LAMBDA FOR NON-TS MODES = -0.14669576 TRIM/QA STEP HAS LENGTH = 0.424264 RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01657731 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006140 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 64.12% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7701393146 0.0107962378 -0.0036510833 C 6.0 0.7675323567 -0.0610184793 0.0265609563 H 1.0 -1.1424814823 0.5286119168 0.8746377770 H 1.0 -1.1114051803 0.5312275106 -0.8931056190 H 1.0 -1.2262340438 -0.9772003202 -0.0108912612 H 1.0 1.2872778487 -0.7663604227 -0.6091031781 H 1.0 1.3097847290 0.3747663899 0.8532420630 H 1.0 0.9140987315 0.9069426483 -0.4875636538 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9095059 1.5396442 2 STRETCH 3 1 2.0511696 1.0854322 3 BEND 3 1 2 1.9272684 110.4243436 4 STRETCH 4 1 2.0514111 1.0855600 5 BEND 4 1 2 1.9309363 110.6345013 6 TORSION 4 1 2 3 2.1088202 120.8264981 7 STRETCH 5 1 2.0564284 1.0882151 8 BEND 5 1 2 1.9566686 112.1088501 9 TORSION 5 1 2 3 -2.0837379 -119.3893860 10 STRETCH 6 2 2.0455458 1.0824562 11 BEND 6 2 1 2.0925589 119.8947941 12 TORSION 6 2 1 3 2.8443413 162.9687499 13 STRETCH 7 2 2.0417332 1.0804387 14 BEND 7 2 1 2.0914409 119.8307371 15 TORSION 7 2 1 3 0.0000000 0.0000000 16 STRETCH 8 2 2.0896258 1.1057823 17 BEND 8 2 1 1.6533119 94.7277948 18 TORSION 8 2 1 3 -1.5443650 -88.4855938 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5396442 H 1 1.0854322 2 110.4243436 H 1 1.0855600 2 110.6345013 3 120.8264981 0 H 1 1.0882151 2 112.1088501 3 -119.3893860 0 H 2 1.0824562 1 119.8947941 3 162.9687499 0 H 2 1.0804387 1 119.8307371 3 0.0000000 0 H 2 1.1057823 1 94.7277948 3 -88.4855938 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5396442 * 1.0854322 * 1.0855600 * 2 C 1.5396442 * 0.0000000 2.1714169 * 2.1741546 * 3 H 1.0854322 * 2.1714169 * 0.0000000 1.7680185 * 4 H 1.0855600 * 2.1741546 * 1.7680185 * 0.0000000 5 H 1.0882151 * 2.1945150 * 1.7488987 * 1.7512402 * 6 H 2.2811204 * 1.0824562 * 3.1276462 2.7419103 * 7 H 2.2787769 * 1.0804387 * 2.4571805 * 2.9893763 * 8 H 1.9682245 * 1.1057823 * 2.4956460 * 2.0995934 * H H H H 1 C 1.0882151 * 2.2811204 * 2.2787769 * 1.9682245 * 2 C 2.1945150 * 1.0824562 * 1.0804387 * 1.1057823 * 3 H 1.7488987 * 3.1276462 2.4571805 * 2.4956460 * 4 H 1.7512402 * 2.7419103 * 2.9893763 * 2.0995934 * 5 H 0.0000000 2.5923065 * 3.0009884 2.8910613 * 6 H 2.5923065 * 0.0000000 1.8550285 * 1.7187140 * 7 H 3.0009884 1.8550285 * 0.0000000 1.4958405 * 8 H 2.8910613 * 1.7187140 * 1.4958405 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 63.91% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08200293E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9098 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 62.27% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.256425306 -78.256425306 0.040080931 0.020059498 0.000000000 1.000000000 2 1 0 -78.261764753 -0.005339448 0.015944440 0.006087486 0.000000000 1.000000000 3 2 0 -78.262290122 -0.000525369 0.000575466 0.000372603 0.000000000 1.000000000 4 3 0 -78.262291775 -0.000001653 0.000222022 0.000118239 0.000000000 1.000000000 5 4 0 -78.262291918 -0.000000143 0.000050467 0.000016825 0.000000000 1.000000000 6 5 0 -78.262291921 -0.000000003 0.000006438 0.000003170 0.000000000 1.000000000 7 6 0 -78.262291921 0.000000000 0.000001502 0.000000468 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2622919206 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 280.32%, TOTAL = 68.16% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 67.60% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 65.66% NSERCH= 2 ENERGY= -78.2622919 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0083480 0.0356525 -0.0202080 2 C 6.0 -0.0075927 -0.1122533 0.0502822 3 H 1.0 0.0004356 -0.0029230 0.0013106 4 H 1.0 -0.0010243 0.0002598 -0.0009266 5 H 1.0 0.0013502 -0.0007261 -0.0014520 6 H 1.0 0.0040517 0.0142143 -0.0160115 7 H 1.0 0.0052540 0.0485733 -0.0369964 8 H 1.0 -0.0108225 0.0172025 0.0240017 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5396442 -0.0071755 2 STRETCH 3 1 1.0854322 -0.0004834 3 BEND 3 1 2 110.4243436 -0.0009377 4 STRETCH 4 1 1.0855600 0.0012058 5 BEND 4 1 2 110.6345013 0.0013773 6 TORSION 4 1 2 3 120.8264981 0.0005098 7 STRETCH 5 1 1.0882151 0.0001030 8 BEND 5 1 2 112.1088501 -0.0030911 9 TORSION 5 1 2 3 -119.3893860 -0.0028186 10 STRETCH 6 2 1.0824562 0.0020859 11 BEND 6 2 1 119.8947941 0.0047890 12 TORSION 6 2 1 3 162.9687499 0.0382407 13 STRETCH 7 2 1.0804387 -0.0060787 14 BEND 7 2 1 119.8307371 0.0124257 15 TORSION 7 2 1 3 0.0000000 -0.1074713 16 STRETCH 8 2 1.1057823 0.0024646 17 BEND 8 2 1 94.7277948 -0.0237840 18 TORSION 8 2 1 3 -88.4855938 0.0608406 MAXIMUM GRADIENT = 0.0608406 RMS GRADIENT = 0.0183000 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0438106856 PREDICTED ENERGY CHANGE WAS -0.0475937568 RATIO= 0.921 NR STEP HAS LENGTH = 0.479692 RADIUS OF STEP TAKEN= 0.47969 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01639048 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006369 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 60.12% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7810128030 0.0049676813 0.0006052351 C 6.0 0.7764552196 -0.0303602493 0.0193129300 H 1.0 -1.1571930132 0.4082064788 0.9307363762 H 1.0 -1.1158372602 0.6122005602 -0.8232386667 H 1.0 -1.2404714501 -0.9721879456 -0.0976301087 H 1.0 1.2741778710 -0.8443799866 -0.4793502252 H 1.0 1.2762143953 0.3272386130 0.8989405354 H 1.0 1.0173758235 0.7712673248 -0.6666200290 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9441573 1.5579810 2 STRETCH 3 1 2.0434022 1.0813219 3 BEND 3 1 2 1.9239962 110.2368606 4 STRETCH 4 1 2.0349095 1.0768277 5 BEND 4 1 2 1.9100752 109.4392451 6 TORSION 4 1 2 3 2.1106024 120.9286107 7 STRETCH 5 1 2.0489246 1.0842442 8 BEND 5 1 2 1.9869790 113.8455103 9 TORSION 5 1 2 3 -2.0641690 -118.2681692 10 STRETCH 6 2 2.0344382 1.0765783 11 BEND 6 2 1 2.0643407 118.2780115 12 TORSION 6 2 1 3 2.5317765 145.0601088 13 STRETCH 7 2 2.0277218 1.0730242 14 BEND 7 2 1 2.0576885 117.8968688 15 TORSION 7 2 1 3 0.0000000 0.0000000 16 STRETCH 8 2 2.0450587 1.0821985 17 BEND 8 2 1 1.7702570 101.4282535 18 TORSION 8 2 1 3 -1.8777566 -107.5875276 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5579810 H 1 1.0813219 2 110.2368606 H 1 1.0768277 2 109.4392451 3 120.9286107 0 H 1 1.0842442 2 113.8455103 3 -118.2681692 0 H 2 1.0765783 1 118.2780115 3 145.0601088 0 H 2 1.0730242 1 117.8968688 3 0.0000000 0 H 2 1.0821985 1 101.4282535 3 -107.5875276 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5579810 * 1.0813219 * 1.0768277 * 2 C 1.5579810 * 0.0000000 2.1822074 * 2.1687666 * 3 H 1.0813219 * 2.1822074 * 0.0000000 1.7662821 * 4 H 1.0768277 * 2.1687666 * 1.7662821 * 0.0000000 5 H 1.0842442 * 2.2290600 * 1.7233577 * 1.7470914 * 6 H 2.2749851 * 1.0765783 * 3.0771548 2.8199394 * 7 H 2.2678291 * 1.0730242 * 2.4349617 * 2.9612524 * 8 H 2.0655765 * 1.0821985 * 2.7225191 * 2.1448612 * H H H H 1 C 1.0842442 * 2.2749851 * 2.2678291 * 2.0655765 * 2 C 2.2290600 * 1.0765783 * 1.0730242 * 1.0821985 * 3 H 1.7233577 * 3.0771548 2.4349617 * 2.7225191 * 4 H 1.7470914 * 2.8199394 * 2.9612524 * 2.1448612 * 5 H 0.0000000 2.5466657 * 3.0025606 2.9088245 * 6 H 2.5466657 * 0.0000000 1.8089720 * 1.6466127 * 7 H 3.0025606 1.8089720 * 0.0000000 1.6477678 * 8 H 2.9088245 * 1.6466127 * 1.6477678 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 59.96% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08381249E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 261.62%, TOTAL = 64.96% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.279438289 -78.279438289 0.051820372 0.023348137 0.000000000 1.000000000 2 1 0 -78.286514548 -0.007076259 0.022119495 0.007112747 0.000000000 1.000000000 3 2 0 -78.287227095 -0.000712546 0.001112029 0.000313937 0.000000000 1.000000000 4 3 0 -78.287228635 -0.000001540 0.000430133 0.000092683 0.000000000 1.000000000 5 4 0 -78.287228753 -0.000000118 0.000022636 0.000008329 0.000000000 1.000000000 6 5 0 -78.287228754 -0.000000001 0.000003412 0.000001658 0.000000000 1.000000000 7 6 0 -78.287228754 0.000000000 0.000000951 0.000000363 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2872287540 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 63.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 62.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 249.05%, TOTAL = 67.53% NSERCH= 3 ENERGY= -78.2872288 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0109581 0.0223327 -0.0196421 2 C 6.0 0.0057597 -0.0489202 0.0487880 3 H 1.0 0.0018154 -0.0074595 -0.0012267 4 H 1.0 0.0043392 -0.0046062 0.0033023 5 H 1.0 -0.0038419 0.0042762 0.0025913 6 H 1.0 0.0053891 0.0225204 -0.0158751 7 H 1.0 0.0036980 0.0192452 -0.0223822 8 H 1.0 -0.0062014 -0.0073886 0.0044444 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5579810 0.0091521 2 STRETCH 3 1 1.0813219 -0.0044685 3 BEND 3 1 2 110.2368606 -0.0009225 4 STRETCH 4 1 1.0768277 -0.0064732 5 BEND 4 1 2 109.4392451 -0.0050227 6 TORSION 4 1 2 3 120.9286107 0.0032996 7 STRETCH 5 1 1.0842442 -0.0024605 8 BEND 5 1 2 113.8455103 0.0109795 9 TORSION 5 1 2 3 -118.2681692 0.0041869 10 STRETCH 6 2 1.0765783 -0.0071834 11 BEND 6 2 1 118.2780115 0.0186870 12 TORSION 6 2 1 3 145.0601088 0.0457575 13 STRETCH 7 2 1.0730242 -0.0102120 14 BEND 7 2 1 117.8968688 0.0178264 15 TORSION 7 2 1 3 0.0000000 -0.0475305 16 STRETCH 8 2 1.0821985 -0.0096706 17 BEND 8 2 1 101.4282535 -0.0084757 18 TORSION 8 2 1 3 -107.5875276 -0.0029076 MAXIMUM GRADIENT = 0.0457575 RMS GRADIENT = 0.0137783 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0249368334 PREDICTED ENERGY CHANGE WAS -0.0180296828 RATIO= 1.383 NR STEP HAS LENGTH = 0.689185 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.02063516 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00033237 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000023 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 66.63% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7755897169 0.0032076124 0.0052236514 C 6.0 0.7772439721 -0.0051245790 -0.0018290640 H 1.0 -1.1474387133 0.2999629280 0.9788077741 H 1.0 -1.1515983337 0.6952867090 -0.7345747134 H 1.0 -1.1789289715 -0.9807602798 -0.2002959081 H 1.0 1.1959306994 -0.9702030173 -0.2555289275 H 1.0 1.1981804732 0.2836804368 0.9559665404 H 1.0 1.0641579125 0.6948582948 -0.7847934678 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9345029 1.5528721 2 STRETCH 3 1 2.0477181 1.0836058 3 BEND 3 1 2 1.9269805 110.4078513 4 STRETCH 4 1 2.0420041 1.0805821 5 BEND 4 1 2 1.9265395 110.3825846 6 TORSION 4 1 2 3 2.0976606 120.1871011 7 STRETCH 5 1 2.0467694 1.0831037 8 BEND 5 1 2 1.9461983 111.5089490 9 TORSION 5 1 2 3 -2.0724897 -118.7449146 10 STRETCH 6 2 2.0449584 1.0821454 11 BEND 6 2 1 1.9744106 113.1253936 12 TORSION 6 2 1 3 2.1210319 121.5261777 13 STRETCH 7 2 2.0510000 1.0853425 14 BEND 7 2 1 1.9631801 112.4819359 15 TORSION 7 2 1 3 0.0000000 0.0000000 16 STRETCH 8 2 2.0573979 1.0887281 17 BEND 8 2 1 1.8372804 105.2684109 18 TORSION 8 2 1 3 -2.1157190 -121.2217671 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5528721 H 1 1.0836058 2 110.4078513 H 1 1.0805821 2 110.3825846 3 120.1871011 0 H 1 1.0831037 2 111.5089490 3 -118.7449146 0 H 2 1.0821454 1 113.1253936 3 121.5261777 0 H 2 1.0853425 1 112.4819359 3 0.0000000 0 H 2 1.0887281 1 105.2684109 3 -121.2217671 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5528721 * 1.0836058 * 1.0805821 * 2 C 1.5528721 * 0.0000000 2.1815431 * 2.1789733 * 3 H 1.0836058 * 2.1815431 * 0.0000000 1.7584020 * 4 H 1.0805821 * 2.1789733 * 1.7584020 * 0.0000000 5 H 1.0831037 * 2.1949639 * 1.7411287 * 1.7593562 * 6 H 2.2141393 * 1.0821454 * 2.9373949 * 2.9179159 * 7 H 2.2086978 * 1.0853425 * 2.3457869 * 2.9238348 * 8 H 2.1182963 * 1.0887281 * 2.8561147 * 2.2163253 * H H H H 1 C 1.0831037 * 2.2141393 * 2.2086978 * 2.1182963 * 2 C 2.1949639 * 1.0821454 * 1.0853425 * 1.0887281 * 3 H 1.7411287 * 2.9373949 * 2.3457869 * 2.8561147 * 4 H 1.7593562 * 2.9179159 * 2.9238348 * 2.2163253 * 5 H 0.0000000 2.3755253 * 2.9302564 * 2.8602052 * 6 H 2.3755253 * 0.0000000 1.7435453 * 1.7521171 * 7 H 2.9302564 * 1.7435453 * 0.0000000 1.7936763 * 8 H 2.8602052 * 1.7521171 * 1.7936763 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 66.46% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08003358E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 64.80% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.290907878 -78.290907878 0.059543581 0.026627957 0.000000000 1.000000000 2 1 0 -78.298872096 -0.007964218 0.026120406 0.008800554 0.000000000 1.000000000 3 2 0 -78.299736346 -0.000864250 0.001158479 0.000531157 0.000000000 1.000000000 4 3 0 -78.299738420 -0.000002075 0.000433066 0.000097506 0.000000000 1.000000000 5 4 0 -78.299738554 -0.000000134 0.000018902 0.000008641 0.000000000 1.000000000 6 5 0 -78.299738555 -0.000000001 0.000006056 0.000002579 0.000000000 1.000000000 7 6 0 -78.299738556 0.000000000 0.000000981 0.000000362 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2997385556 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 307.22%, TOTAL = 69.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 68.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 67.41% NSERCH= 4 ENERGY= -78.2997386 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0067525 0.0092319 -0.0123958 2 C 6.0 0.0092218 -0.0069436 0.0130829 3 H 1.0 0.0023563 -0.0025859 -0.0004821 4 H 1.0 0.0029803 -0.0014992 0.0019126 5 H 1.0 0.0010130 0.0015821 0.0028283 6 H 1.0 0.0028716 0.0044490 0.0014048 7 H 1.0 0.0009711 -0.0050594 0.0020320 8 H 1.0 -0.0126615 0.0008251 -0.0083826 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5528721 0.0004022 2 STRETCH 3 1 1.0836058 -0.0019498 3 BEND 3 1 2 110.4078513 -0.0036976 4 STRETCH 4 1 1.0805821 -0.0033066 5 BEND 4 1 2 110.3825846 -0.0039819 6 TORSION 4 1 2 3 120.1871011 -0.0004333 7 STRETCH 5 1 1.0831037 -0.0023512 8 BEND 5 1 2 111.5089490 -0.0002850 9 TORSION 5 1 2 3 -118.7449146 0.0046569 10 STRETCH 6 2 1.0821454 -0.0031860 11 BEND 6 2 1 113.1253936 0.0091003 12 TORSION 6 2 1 3 121.5261777 -0.0004554 13 STRETCH 7 2 1.0853425 0.0008236 14 BEND 7 2 1 112.4819359 0.0014963 15 TORSION 7 2 1 3 0.0000000 0.0102860 16 STRETCH 8 2 1.0887281 0.0032222 17 BEND 8 2 1 105.2684109 -0.0287400 18 TORSION 8 2 1 3 -121.2217671 -0.0100704 MAXIMUM GRADIENT = 0.0287400 RMS GRADIENT = 0.0078379 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0125098016 PREDICTED ENERGY CHANGE WAS -0.0148019054 RATIO= 0.845 GDIIS STEP HAS LENGTH = 0.109112 RADIUS OF STEP TAKEN= 0.10911 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00171640 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000027 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 67.17% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7751598631 0.0016372652 0.0089002751 C 6.0 0.7748148488 0.0005574918 -0.0068204114 H 1.0 -1.1610808796 0.2893050429 0.9809878106 H 1.0 -1.1836008917 0.6917145703 -0.7215819426 H 1.0 -1.1700089279 -0.9818328894 -0.2220060769 H 1.0 1.1710939122 -0.9837610250 -0.2340749814 H 1.0 1.2015437537 0.2851900501 0.9487070659 H 1.0 1.1461610600 0.6732517325 -0.7767963874 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9291791 1.5500548 2 STRETCH 3 1 2.0498450 1.0847313 3 BEND 3 1 2 1.9444623 111.4094820 4 STRETCH 4 1 2.0498390 1.0847281 5 BEND 4 1 2 1.9499469 111.7237293 6 TORSION 4 1 2 3 2.0990601 120.2672828 7 STRETCH 5 1 2.0496666 1.0846368 8 BEND 5 1 2 1.9403813 111.1756603 9 TORSION 5 1 2 3 -2.0937569 -119.9634351 10 STRETCH 6 2 2.0506486 1.0851565 11 BEND 6 2 1 1.9475658 111.5872987 12 TORSION 6 2 1 3 2.0824340 119.3146806 13 STRETCH 7 2 2.0494130 1.0845027 14 BEND 7 2 1 1.9652890 112.6027641 15 TORSION 7 2 1 3 0.0000000 0.0000000 16 STRETCH 8 2 2.0556178 1.0877861 17 BEND 8 2 1 1.9263489 110.3716634 18 TORSION 8 2 1 3 -2.1323052 -122.1720880 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5500548 H 1 1.0847313 2 111.4094820 H 1 1.0847281 2 111.7237293 3 120.2672828 0 H 1 1.0846368 2 111.1756603 3 -119.9634351 0 H 2 1.0851565 1 111.5872987 3 119.3146806 0 H 2 1.0845027 1 112.6027641 3 0.0000000 0 H 2 1.0877861 1 110.3716634 3 -122.1720880 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5500548 * 1.0847313 * 1.0847281 * 2 C 1.5500548 * 0.0000000 2.1924490 * 2.1963548 * 3 H 1.0847313 * 2.1924490 * 0.0000000 1.7496241 * 4 H 1.0847281 * 2.1963548 * 1.7496241 * 0.0000000 5 H 1.0846368 * 2.1894600 * 1.7501616 * 1.7465743 * 6 H 2.1949830 * 1.0851565 * 2.9216629 * 2.9307796 * 7 H 2.2070333 * 1.0845027 * 2.3628487 * 2.9400753 * 8 H 2.1817102 * 1.0877861 * 2.9258479 * 2.3304893 * H H H H 1 C 1.0846368 * 2.1949830 * 2.2070333 * 2.1817102 * 2 C 2.1894600 * 1.0851565 * 1.0845027 * 1.0877861 * 3 H 1.7501616 * 2.9216629 * 2.3628487 * 2.9258479 * 4 H 1.7465743 * 2.9307796 * 2.9400753 * 2.3304893 * 5 H 0.0000000 2.3411347 * 2.9326061 * 2.9003001 * 6 H 2.3411347 * 0.0000000 1.7349748 * 1.7438060 * 7 H 2.9326061 * 1.7349748 * 0.0000000 1.7694692 * 8 H 2.9003001 * 1.7438060 * 1.7694692 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 67.01% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07672608E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 285.44%, TOTAL = 71.20% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.300803206 -78.300803206 0.015697160 0.006430174 0.000000000 1.000000000 2 1 0 -78.301250496 -0.000447290 0.007322466 0.002208694 0.000000000 1.000000000 3 2 0 -78.301301955 -0.000051459 0.000163886 0.000103811 0.000000000 1.000000000 4 3 0 -78.301302079 -0.000000124 0.000066966 0.000027693 0.000000000 1.000000000 5 4 0 -78.301302088 -0.000000008 0.000004710 0.000002263 0.000000000 1.000000000 6 5 0 -78.301302088 0.000000000 0.000000834 0.000000416 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3013020877 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 70.08% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 69.68% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 68.24% NSERCH= 5 ENERGY= -78.3013021 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0004905 0.0016519 -0.0023944 2 C 6.0 -0.0011539 0.0022674 0.0066287 3 H 1.0 -0.0004301 -0.0002089 -0.0010550 4 H 1.0 -0.0017572 -0.0013327 0.0006826 5 H 1.0 -0.0003682 0.0012382 -0.0001706 6 H 1.0 0.0026526 0.0018974 0.0010630 7 H 1.0 0.0024716 -0.0046439 -0.0005642 8 H 1.0 -0.0009244 -0.0008694 -0.0041901 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5500548 0.0030169 2 STRETCH 3 1 1.0847313 -0.0008479 3 BEND 3 1 2 111.4094820 0.0016046 4 STRETCH 4 1 1.0847281 -0.0006459 5 BEND 4 1 2 111.7237293 0.0044178 6 TORSION 4 1 2 3 120.2672828 0.0009851 7 STRETCH 5 1 1.0846368 -0.0009524 8 BEND 5 1 2 111.1756603 0.0015635 9 TORSION 5 1 2 3 -119.9634351 -0.0008735 10 STRETCH 6 2 1.0851565 -0.0009750 11 BEND 6 2 1 111.5872987 0.0066140 12 TORSION 6 2 1 3 119.3146806 -0.0012255 13 STRETCH 7 2 1.0845027 -0.0007434 14 BEND 7 2 1 112.6027641 0.0061406 15 TORSION 7 2 1 3 0.0000000 0.0081295 16 STRETCH 8 2 1.0877861 0.0021127 17 BEND 8 2 1 110.3716634 -0.0035450 18 TORSION 8 2 1 3 -122.1720880 -0.0065998 MAXIMUM GRADIENT = 0.0066140 RMS GRADIENT = 0.0031838 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0015635321 PREDICTED ENERGY CHANGE WAS -0.0014681888 RATIO= 1.065 GDIIS STEP HAS LENGTH = 0.049286 RADIUS OF STEP TAKEN= 0.04929 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00021462 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 843.89%, TOTAL = 73.04% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7724354738 0.0003277583 0.0100574499 C 6.0 0.7721849983 0.0011973453 -0.0083476180 H 1.0 -1.1528370999 0.2947993449 0.9832116051 H 1.0 -1.1665711377 0.6924084545 -0.7280142069 H 1.0 -1.1594235523 -0.9891396380 -0.2143301340 H 1.0 1.1450908274 -0.9897579055 -0.2498992282 H 1.0 1.1804786080 0.2954719798 0.9533019168 H 1.0 1.1562447235 0.6780586940 -0.7646285598 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9191173 1.5447304 2 STRETCH 3 1 2.0514175 1.0855634 3 BEND 3 1 2 1.9400526 111.1568277 4 STRETCH 4 1 2.0519575 1.0858492 5 BEND 4 1 2 1.9331663 110.7622713 6 TORSION 4 1 2 3 2.0959533 120.0892780 7 STRETCH 5 1 2.0520331 1.0858892 8 BEND 5 1 2 1.9330735 110.7569535 9 TORSION 5 1 2 3 -2.0936218 -119.9556922 10 STRETCH 6 2 2.0522445 1.0860010 11 BEND 6 2 1 1.9235543 110.2115404 12 TORSION 6 2 1 3 2.1009497 120.3755485 13 STRETCH 7 2 2.0510895 1.0853898 14 BEND 7 2 1 1.9452260 111.4532407 15 TORSION 7 2 1 3 0.0000000 0.0000000 16 STRETCH 8 2 2.0506829 1.0851746 17 BEND 8 2 1 1.9417932 111.2565578 18 TORSION 8 2 1 3 -2.1133037 -121.0833833 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5447304 H 1 1.0855634 2 111.1568277 H 1 1.0858492 2 110.7622713 3 120.0892780 0 H 1 1.0858892 2 110.7569535 3 -119.9556922 0 H 2 1.0860010 1 110.2115404 3 120.3755485 0 H 2 1.0853898 1 111.4532407 3 0.0000000 0 H 2 1.0851746 1 111.2565578 3 -121.0833833 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5447304 * 1.0855634 * 1.0858492 * 2 C 1.5447304 * 0.0000000 2.1852007 * 2.1804743 * 3 H 1.0855634 * 2.1852007 * 0.0000000 1.7568652 * 4 H 1.0858492 * 2.1804743 * 1.7568652 * 0.0000000 5 H 1.0858892 * 2.1804375 * 1.7557474 * 1.7582737 * 6 H 2.1736500 * 1.0860010 * 2.9070814 * 2.8986305 * 7 H 2.1887653 * 1.0853898 * 2.3335075 * 2.9142795 * 8 H 2.1861530 * 1.0851746 * 2.9212483 * 2.3231487 * H H H H 1 C 1.0858892 * 2.1736500 * 2.1887653 * 2.1861530 * 2 C 2.1804375 * 1.0860010 * 1.0853898 * 1.0851746 * 3 H 1.7557474 * 2.9070814 * 2.3335075 * 2.9212483 * 4 H 1.7582737 * 2.8986305 * 2.9142795 * 2.3231487 * 5 H 0.0000000 2.3047889 * 2.9135432 * 2.9059763 * 6 H 2.3047889 * 0.0000000 1.7608978 * 1.7454750 * 7 H 2.9135432 * 1.7608978 * 0.0000000 1.7601832 * 8 H 2.9059763 * 1.7454750 * 1.7601832 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 72.88% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07991690E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 71.66% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301457223 -78.301457223 0.002911933 0.001612929 0.000000000 1.000000000 2 1 0 -78.301496084 -0.000038861 0.001437875 0.000509677 0.000000000 1.000000000 3 2 0 -78.301500107 -0.000004023 0.000062003 0.000040928 0.000000000 1.000000000 4 3 0 -78.301500120 -0.000000013 0.000023172 0.000009744 0.000000000 1.000000000 5 4 0 -78.301500121 -0.000000001 0.000002016 0.000001707 0.000000000 1.000000000 6 5 0 -78.301500121 0.000000000 0.000000550 0.000000212 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3015001205 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 70.65% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 70.27% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 253.98%, TOTAL = 73.83% NSERCH= 6 ENERGY= -78.3015001 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0011180 -0.0010876 0.0000824 2 C 6.0 -0.0015720 0.0035318 0.0029207 3 H 1.0 0.0004341 -0.0000561 0.0003892 4 H 1.0 0.0011745 0.0007000 -0.0006540 5 H 1.0 0.0008504 -0.0009996 0.0000418 6 H 1.0 -0.0015823 -0.0004802 -0.0021844 7 H 1.0 -0.0004956 0.0001202 0.0005664 8 H 1.0 0.0000729 -0.0017287 -0.0011622 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5447304 -0.0035776 2 STRETCH 3 1 1.0855634 0.0001816 3 BEND 3 1 2 111.1568277 -0.0010888 4 STRETCH 4 1 1.0858492 0.0004644 5 BEND 4 1 2 110.7622713 -0.0029564 6 TORSION 4 1 2 3 120.0892780 -0.0001443 7 STRETCH 5 1 1.0858892 0.0005991 8 BEND 5 1 2 110.7569535 -0.0023297 9 TORSION 5 1 2 3 -119.9556922 0.0005298 10 STRETCH 6 2 1.0860010 0.0003807 11 BEND 6 2 1 110.2115404 -0.0036913 12 TORSION 6 2 1 3 120.3755485 0.0039117 13 STRETCH 7 2 1.0853898 0.0003480 14 BEND 7 2 1 111.4532407 -0.0013873 15 TORSION 7 2 1 3 0.0000000 0.0000914 16 STRETCH 8 2 1.0851746 -0.0002425 17 BEND 8 2 1 111.2565578 0.0003822 18 TORSION 8 2 1 3 -121.0833833 -0.0039403 MAXIMUM GRADIENT = 0.0039403 RMS GRADIENT = 0.0020536 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001980328 PREDICTED ENERGY CHANGE WAS -0.0003146050 RATIO= 0.629 GDIIS STEP HAS LENGTH = 0.019382 RADIUS OF STEP TAKEN= 0.01938 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003842 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000010 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 73.66% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7738363108 0.0005624674 0.0098873866 C 6.0 0.7740252031 0.0000663163 -0.0091229052 H 1.0 -1.1558734100 0.2961072833 0.9818939876 H 1.0 -1.1734955987 0.6903481566 -0.7264160513 H 1.0 -1.1686097977 -0.9855380838 -0.2126600429 H 1.0 1.1563517516 -0.9879788194 -0.2444248605 H 1.0 1.1828086314 0.2951529527 0.9525008907 H 1.0 1.1565693148 0.6844217686 -0.7599964038 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9252551 1.5479783 2 STRETCH 3 1 2.0511111 1.0854013 3 BEND 3 1 2 1.9423207 111.2867762 4 STRETCH 4 1 2.0507443 1.0852072 5 BEND 4 1 2 1.9391959 111.1077397 6 TORSION 4 1 2 3 2.0957441 120.0772895 7 STRETCH 5 1 2.0508255 1.0852501 8 BEND 5 1 2 1.9400566 111.1570541 9 TORSION 5 1 2 3 -2.0938164 -119.9668429 10 STRETCH 6 2 2.0508307 1.0852529 11 BEND 6 2 1 1.9339463 110.8069585 12 TORSION 6 2 1 3 2.0965244 120.1220026 13 STRETCH 7 2 2.0518113 1.0857718 14 BEND 7 2 1 1.9449652 111.4382992 15 TORSION 7 2 1 3 0.0000000 0.0000000 16 STRETCH 8 2 2.0514571 1.0855844 17 BEND 8 2 1 1.9397622 111.1401862 18 TORSION 8 2 1 3 -2.1028280 -120.4831715 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5479783 H 1 1.0854013 2 111.2867762 H 1 1.0852072 2 111.1077397 3 120.0772895 0 H 1 1.0852501 2 111.1570541 3 -119.9668429 0 H 2 1.0852529 1 110.8069585 3 120.1220026 0 H 2 1.0857718 1 111.4382992 3 0.0000000 0 H 2 1.0855844 1 111.1401862 3 -120.4831715 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5479783 * 1.0854013 * 1.0852072 * 2 C 1.5479783 * 0.0000000 2.1895806 * 2.1871982 * 3 H 1.0854013 * 2.1895806 * 0.0000000 1.7532996 * 4 H 1.0852072 * 2.1871982 * 1.7532996 * 0.0000000 5 H 1.0852501 * 2.1878469 * 1.7520663 * 1.7528730 * 6 H 2.1834639 * 1.0852529 * 2.9153251 * 2.9115779 * 7 H 2.1917489 * 1.0857718 * 2.3388669 * 2.9201217 * 8 H 2.1878872 * 1.0855844 * 2.9210206 * 2.3303144 * H H H H 1 C 1.0852501 * 2.1834639 * 2.1917489 * 2.1878872 * 2 C 2.1878469 * 1.0852529 * 1.0857718 * 1.0855844 * 3 H 1.7520663 * 2.9153251 * 2.3388669 * 2.9210206 * 4 H 1.7528730 * 2.9115779 * 2.9201217 * 2.3303144 * 5 H 0.0000000 2.3251798 * 2.9200921 * 2.9145842 * 6 H 2.3251798 * 0.0000000 1.7549240 * 1.7500679 * 7 H 2.9200921 * 1.7549240 * 0.0000000 1.7563786 * 8 H 2.9145842 * 1.7500679 * 1.7563786 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 73.51% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07825064E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 72.38% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301582864 -78.301582864 0.001886587 0.000810664 0.000000000 1.000000000 2 1 0 -78.301591194 -0.000008330 0.000887606 0.000245120 0.000000000 1.000000000 3 2 0 -78.301592044 -0.000000850 0.000035321 0.000022157 0.000000000 1.000000000 4 3 0 -78.301592048 -0.000000004 0.000014619 0.000004134 0.000000000 1.000000000 5 4 0 -78.301592049 0.000000000 0.000001206 0.000000747 0.000000000 1.000000000 6 5 0 -78.301592049 0.000000000 0.000000137 0.000000069 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3015920487 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 71.40% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 956.71%, TOTAL = 75.78% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.40% NSERCH= 7 ENERGY= -78.3015920 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002841 -0.0004237 -0.0004289 2 C 6.0 -0.0000081 0.0010159 0.0011710 3 H 1.0 -0.0002655 -0.0002155 -0.0001233 4 H 1.0 0.0001149 -0.0001876 0.0000856 5 H 1.0 -0.0001491 0.0002112 0.0001591 6 H 1.0 -0.0005180 0.0002462 -0.0006003 7 H 1.0 0.0004083 -0.0000880 0.0003384 8 H 1.0 0.0001335 -0.0005585 -0.0006016 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5479783 0.0000117 2 STRETCH 3 1 1.0854013 -0.0000756 3 BEND 3 1 2 111.2867762 0.0006414 4 STRETCH 4 1 1.0852072 -0.0002197 5 BEND 4 1 2 111.1077397 -0.0000764 6 TORSION 4 1 2 3 120.0772895 0.0001493 7 STRETCH 5 1 1.0852501 -0.0001703 8 BEND 5 1 2 111.1570541 0.0004674 9 TORSION 5 1 2 3 -119.9668429 0.0002024 10 STRETCH 6 2 1.0852529 -0.0002765 11 BEND 6 2 1 110.8069585 -0.0009049 12 TORSION 6 2 1 3 120.1220026 0.0012397 13 STRETCH 7 2 1.0857718 0.0004295 14 BEND 7 2 1 111.4382992 0.0005449 15 TORSION 7 2 1 3 0.0000000 0.0003520 16 STRETCH 8 2 1.0855844 0.0001111 17 BEND 8 2 1 111.1401862 0.0002221 18 TORSION 8 2 1 3 -120.4831715 -0.0015634 MAXIMUM GRADIENT = 0.0015634 RMS GRADIENT = 0.0005870 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000919281 PREDICTED ENERGY CHANGE WAS -0.0000791366 RATIO= 1.162 GDIIS STEP HAS LENGTH = 0.010936 RADIUS OF STEP TAKEN= 0.01094 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001342 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000004 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.23% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7742270733 0.0008045188 0.0099328231 C 6.0 0.7739610003 -0.0006245012 -0.0097967308 H 1.0 -1.1524491315 0.2977496252 0.9830955821 H 1.0 -1.1744436496 0.6908497044 -0.7262642686 H 1.0 -1.1682884411 -0.9858300032 -0.2127334608 H 1.0 1.1622622517 -0.9875383554 -0.2410627566 H 1.0 1.1793392696 0.2952835957 0.9523558404 H 1.0 1.1567477867 0.6873420718 -0.7570112959 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9258902 1.5483144 2 STRETCH 3 1 2.0512662 1.0854833 3 BEND 3 1 2 1.9391549 111.1053943 4 STRETCH 4 1 2.0513078 1.0855053 5 BEND 4 1 2 1.9397138 111.1374166 6 TORSION 4 1 2 3 2.0949753 120.0332422 7 STRETCH 5 1 2.0512995 1.0855010 8 BEND 5 1 2 1.9385714 111.0719615 9 TORSION 5 1 2 3 -2.0947318 -120.0192910 10 STRETCH 6 2 2.0512547 1.0854772 11 BEND 6 2 1 1.9404031 111.1769102 12 TORSION 6 2 1 3 2.0935109 119.9493417 13 STRETCH 7 2 2.0507061 1.0851869 14 BEND 7 2 1 1.9411832 111.2216053 15 TORSION 7 2 1 3 0.0000000 0.0000000 16 STRETCH 8 2 2.0511611 1.0854277 17 BEND 8 2 1 1.9399413 111.1504511 18 TORSION 8 2 1 3 -2.0966551 -120.1294860 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5483144 H 1 1.0854833 2 111.1053943 H 1 1.0855053 2 111.1374166 3 120.0332422 0 H 1 1.0855010 2 111.0719615 3 -120.0192910 0 H 2 1.0854772 1 111.1769102 3 119.9493417 0 H 2 1.0851869 1 111.2216053 3 0.0000000 0 H 2 1.0854277 1 111.1504511 3 -120.1294860 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5483144 * 1.0854833 * 1.0855053 * 2 C 1.5483144 * 0.0000000 2.1876742 * 2.1880912 * 3 H 1.0854833 * 2.1876742 * 0.0000000 1.7541159 * 4 H 1.0855053 * 2.1880912 * 1.7541159 * 0.0000000 5 H 1.0855010 * 2.1872691 * 1.7543759 * 1.7535697 * 6 H 2.1885638 * 1.0854772 * 2.9169192 * 2.9176363 * 7 H 2.1889040 * 1.0851869 * 2.3319923 * 2.9179671 * 8 H 2.1881958 * 1.0854277 * 2.9175580 * 2.3313968 * H H H H 1 C 1.0855010 * 2.1885638 * 2.1889040 * 2.1881958 * 2 C 2.1872691 * 1.0854772 * 1.0851869 * 1.0854277 * 3 H 1.7543759 * 2.9169192 * 2.3319923 * 2.9175580 * 4 H 1.7535697 * 2.9176363 * 2.9179671 * 2.3313968 * 5 H 0.0000000 2.3307235 * 2.9171975 * 2.9157395 * 6 H 2.3307235 * 0.0000000 1.7521906 * 1.7525575 * 7 H 2.9171975 * 1.7521906 * 0.0000000 1.7538974 * 8 H 2.9157395 * 1.7525575 * 1.7538974 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.09% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07812182E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 73.02% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301599799 -78.301599799 0.001253010 0.000574418 0.000000000 1.000000000 2 1 0 -78.301603553 -0.000003754 0.000587634 0.000198687 0.000000000 1.000000000 3 2 0 -78.301603968 -0.000000415 0.000025351 0.000011407 0.000000000 1.000000000 4 3 0 -78.301603969 -0.000000002 0.000010826 0.000002635 0.000000000 1.000000000 5 4 0 -78.301603969 0.000000000 0.000000560 0.000000320 0.000000000 1.000000000 6 5 0 -78.301603969 0.000000000 0.000000093 0.000000044 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016039694 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 336.22%, TOTAL = 76.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 76.17% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.85% NSERCH= 8 ENERGY= -78.3016040 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0004125 0.0001235 0.0000315 2 C 6.0 -0.0001561 0.0003027 0.0003965 3 H 1.0 0.0001031 0.0000616 0.0000860 4 H 1.0 -0.0000318 -0.0000175 -0.0001001 5 H 1.0 0.0001145 -0.0000815 -0.0001275 6 H 1.0 0.0002320 0.0000925 0.0000374 7 H 1.0 0.0001092 -0.0003076 -0.0002108 8 H 1.0 0.0000416 -0.0001736 -0.0001131 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5483144 0.0002254 2 STRETCH 3 1 1.0854833 0.0000581 3 BEND 3 1 2 111.1053943 -0.0002700 4 STRETCH 4 1 1.0855053 0.0000685 5 BEND 4 1 2 111.1374166 0.0000128 6 TORSION 4 1 2 3 120.0332422 0.0001555 7 STRETCH 5 1 1.0855010 0.0000587 8 BEND 5 1 2 111.0719615 -0.0003019 9 TORSION 5 1 2 3 -120.0192910 -0.0002001 10 STRETCH 6 2 1.0854772 -0.0000091 11 BEND 6 2 1 111.1769102 0.0005164 12 TORSION 6 2 1 3 119.9493417 -0.0000357 13 STRETCH 7 2 1.0851869 -0.0002300 14 BEND 7 2 1 111.2216053 0.0004299 15 TORSION 7 2 1 3 0.0000000 0.0004449 16 STRETCH 8 2 1.0854277 -0.0000175 17 BEND 8 2 1 111.1504511 0.0001090 18 TORSION 8 2 1 3 -120.1294860 -0.0003898 MAXIMUM GRADIENT = 0.0005164 RMS GRADIENT = 0.0002310 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000119207 PREDICTED ENERGY CHANGE WAS -0.0000128221 RATIO= 0.930 GDIIS STEP HAS LENGTH = 0.003444 RADIUS OF STEP TAKEN= 0.00344 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000113 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.68% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739631523 0.0007413495 0.0099345517 C 6.0 0.7740103383 -0.0007284316 -0.0099485955 H 1.0 -1.1528121310 0.2980835515 0.9826318817 H 1.0 -1.1743703675 0.6907627681 -0.7260887075 H 1.0 -1.1691712854 -0.9856204110 -0.2116229984 H 1.0 1.1615310938 -0.9878778648 -0.2415171411 H 1.0 1.1778061496 0.2959247437 0.9528722063 H 1.0 1.1564547039 0.6885734795 -0.7561079537 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9254886 1.5481019 2 STRETCH 3 1 2.0510964 1.0853935 3 BEND 3 1 2 1.9399049 111.1483607 4 STRETCH 4 1 2.0511893 1.0854426 5 BEND 4 1 2 1.9398707 111.1464061 6 TORSION 4 1 2 3 2.0943982 120.0001796 7 STRETCH 5 1 2.0511902 1.0854431 8 BEND 5 1 2 1.9396902 111.1360596 9 TORSION 5 1 2 3 -2.0942880 -119.9938655 10 STRETCH 6 2 2.0512543 1.0854770 11 BEND 6 2 1 1.9396847 111.1357461 12 TORSION 6 2 1 3 2.0942369 119.9909379 13 STRETCH 7 2 2.0510956 1.0853930 14 BEND 7 2 1 1.9394327 111.1213099 15 TORSION 7 2 1 3 0.0000000 0.0000000 16 STRETCH 8 2 2.0511622 1.0854283 17 BEND 8 2 1 1.9396443 111.1334334 18 TORSION 8 2 1 3 -2.0944353 -120.0023029 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5481019 H 1 1.0853935 2 111.1483607 H 1 1.0854426 2 111.1464061 3 120.0001796 0 H 1 1.0854431 2 111.1360596 3 -119.9938655 0 H 2 1.0854770 1 111.1357461 3 119.9909379 0 H 2 1.0853930 1 111.1213099 3 0.0000000 0 H 2 1.0854283 1 111.1334334 3 -120.0023029 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5481019 * 1.0853935 * 1.0854426 * 2 C 1.5481019 * 0.0000000 2.1879555 * 2.1879680 * 3 H 1.0853935 * 2.1879555 * 0.0000000 1.7533932 * 4 H 1.0854426 * 2.1879680 * 1.7533932 * 0.0000000 5 H 1.0854431 * 2.1878390 * 1.7533990 * 1.7535571 * 6 H 2.1878606 * 1.0854770 * 2.9169200 * 2.9170327 * 7 H 2.1876170 * 1.0853930 * 2.3308093 * 2.9167690 * 8 H 2.1877951 * 1.0854283 * 2.9169182 * 2.3310194 * H H H H 1 C 1.0854431 * 2.1878606 * 2.1876170 * 2.1877951 * 2 C 2.1878390 * 1.0854770 * 1.0853930 * 1.0854283 * 3 H 1.7533990 * 2.9169200 * 2.3308093 * 2.9169182 * 4 H 1.7535571 * 2.9170327 * 2.9167690 * 2.3310194 * 5 H 0.0000000 2.3308952 * 2.9166265 * 2.9168348 * 6 H 2.3308952 * 0.0000000 1.7535621 * 1.7536586 * 7 H 2.9166265 * 1.7535621 * 0.0000000 1.7536368 * 8 H 2.9168348 * 1.7536586 * 1.7536368 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.54% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07822729E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 311.69%, TOTAL = 77.83% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301605051 -78.301605051 0.000282761 0.000124269 0.000000000 1.000000000 2 1 0 -78.301605322 -0.000000271 0.000119083 0.000039261 0.000000000 1.000000000 3 2 0 -78.301605347 -0.000000025 0.000005253 0.000005255 0.000000000 1.000000000 4 3 0 -78.301605347 0.000000000 0.000002374 0.000000926 0.000000000 1.000000000 5 4 0 -78.301605347 0.000000000 0.000000143 0.000000092 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016053473 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 76.24% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 75.87% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 247.79%, TOTAL = 78.75% NSERCH= 9 ENERGY= -78.3016053 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000371 0.0000369 0.0000448 2 C 6.0 0.0000775 0.0000364 -0.0000024 3 H 1.0 -0.0000270 -0.0000168 -0.0000550 4 H 1.0 -0.0000284 0.0000063 0.0000179 5 H 1.0 -0.0000084 -0.0000018 0.0000168 6 H 1.0 0.0000130 -0.0000369 0.0000017 7 H 1.0 -0.0000469 -0.0000217 -0.0000204 8 H 1.0 -0.0000169 -0.0000025 -0.0000033 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5481019 0.0000270 2 STRETCH 3 1 1.0853935 -0.0000445 3 BEND 3 1 2 111.1483607 0.0000931 4 STRETCH 4 1 1.0854426 0.0000023 5 BEND 4 1 2 111.1464061 0.0000610 6 TORSION 4 1 2 3 120.0001796 -0.0000317 7 STRETCH 5 1 1.0854431 0.0000012 8 BEND 5 1 2 111.1360596 0.0000180 9 TORSION 5 1 2 3 -119.9938655 0.0000319 10 STRETCH 6 2 1.0854770 0.0000379 11 BEND 6 2 1 111.1357461 -0.0000014 12 TORSION 6 2 1 3 119.9909379 -0.0000193 13 STRETCH 7 2 1.0853930 -0.0000415 14 BEND 7 2 1 111.1213099 -0.0000696 15 TORSION 7 2 1 3 0.0000000 0.0000279 16 STRETCH 8 2 1.0854283 -0.0000053 17 BEND 8 2 1 111.1334334 -0.0000329 18 TORSION 8 2 1 3 -120.0023029 -0.0000080 MAXIMUM GRADIENT = 0.0000931 RMS GRADIENT = 0.0000387 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000013779 PREDICTED ENERGY CHANGE WAS -0.0000015929 RATIO= 0.865 GDIIS STEP HAS LENGTH = 0.000500 RADIUS OF STEP TAKEN= 0.00050 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 78.49% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739731721 0.0007287493 0.0099274595 C 6.0 0.7739715325 -0.0007269333 -0.0099286178 H 1.0 -1.1526010523 0.2981500054 0.9827427742 H 1.0 -1.1741977546 0.6906897931 -0.7262412046 H 1.0 -1.1691566146 -0.9856255652 -0.2116751977 H 1.0 1.1614679338 -0.9878063407 -0.2416083520 H 1.0 1.1780286348 0.2959575074 0.9528443282 H 1.0 1.1564783756 0.6886130544 -0.7560484874 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9254335 1.5480727 2 STRETCH 3 1 2.0511914 1.0854437 3 BEND 3 1 2 1.9396510 111.1338153 4 STRETCH 4 1 2.0511759 1.0854355 5 BEND 4 1 2 1.9396974 111.1364761 6 TORSION 4 1 2 3 2.0944897 120.0054181 7 STRETCH 5 1 2.0511778 1.0854366 8 BEND 5 1 2 1.9396803 111.1354924 9 TORSION 5 1 2 3 -2.0943683 -119.9984661 10 STRETCH 6 2 2.0511623 1.0854284 11 BEND 6 2 1 1.9396666 111.1347089 12 TORSION 6 2 1 3 2.0944067 120.0006642 13 STRETCH 7 2 2.0512153 1.0854564 14 BEND 7 2 1 1.9396880 111.1359340 15 TORSION 7 2 1 3 0.0000000 0.0000000 16 STRETCH 8 2 2.0511982 1.0854474 17 BEND 8 2 1 1.9396923 111.1361808 18 TORSION 8 2 1 3 -2.0943465 -119.9972146 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5480727 H 1 1.0854437 2 111.1338153 H 1 1.0854355 2 111.1364761 3 120.0054181 0 H 1 1.0854366 2 111.1354924 3 -119.9984661 0 H 2 1.0854284 1 111.1347089 3 120.0006642 0 H 2 1.0854564 1 111.1359340 3 0.0000000 0 H 2 1.0854474 1 111.1361808 3 -119.9972146 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5480727 * 1.0854437 * 1.0854355 * 2 C 1.5480727 * 0.0000000 2.1877856 * 2.1878127 * 3 H 1.0854437 * 2.1877856 * 0.0000000 1.7536192 * 4 H 1.0854355 * 2.1878127 * 1.7536192 * 0.0000000 5 H 1.0854366 * 2.1878012 * 1.7535644 * 1.7535212 * 6 H 2.1877852 * 1.0854284 * 2.9167850 * 2.9167709 * 7 H 2.1878216 * 1.0854564 * 2.3308225 * 2.9168666 * 8 H 2.1878179 * 1.0854474 * 2.9167969 * 2.3308677 * H H H H 1 C 1.0854366 * 2.1877852 * 2.1878216 * 2.1878179 * 2 C 2.1878012 * 1.0854284 * 1.0854564 * 1.0854474 * 3 H 1.7535644 * 2.9167850 * 2.3308225 * 2.9167969 * 4 H 1.7535212 * 2.9167709 * 2.9168666 * 2.3308677 * 5 H 0.0000000 2.3308178 * 2.9168201 * 2.9168468 * 6 H 2.3308178 * 0.0000000 1.7535795 * 1.7535836 * 7 H 2.9168201 * 1.7535795 * 0.0000000 1.7535557 * 8 H 2.9168468 * 1.7535836 * 1.7535557 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 78.35% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07822851E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 77.29% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301605375 -78.301605375 0.000037947 0.000019794 0.000000000 1.000000000 2 1 0 -78.301605380 -0.000000004 0.000015274 0.000004945 0.000000000 1.000000000 3 2 0 -78.301605380 0.000000000 0.000000624 0.000000582 0.000000000 1.000000000 4 3 0 -78.301605380 0.000000000 0.000000226 0.000000141 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016053799 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 76.50% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 76.18% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 245.01%, TOTAL = 78.90% NSERCH= 10 ENERGY= -78.3016054 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000020 0.0000085 -0.0000031 2 C 6.0 -0.0000062 -0.0000222 -0.0000106 3 H 1.0 0.0000054 -0.0000047 0.0000105 4 H 1.0 0.0000008 -0.0000099 -0.0000068 5 H 1.0 -0.0000017 0.0000044 -0.0000041 6 H 1.0 -0.0000076 0.0000056 0.0000031 7 H 1.0 0.0000077 0.0000090 0.0000124 8 H 1.0 0.0000036 0.0000093 -0.0000013 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5480727 -0.0000026 2 STRETCH 3 1 1.0854437 0.0000062 3 BEND 3 1 2 111.1338153 -0.0000164 4 STRETCH 4 1 1.0854355 -0.0000020 5 BEND 4 1 2 111.1364761 -0.0000004 6 TORSION 4 1 2 3 120.0054181 0.0000228 7 STRETCH 5 1 1.0854366 -0.0000025 8 BEND 5 1 2 111.1354924 0.0000056 9 TORSION 5 1 2 3 -119.9984661 -0.0000095 10 STRETCH 6 2 1.0854284 -0.0000085 11 BEND 6 2 1 111.1347089 -0.0000100 12 TORSION 6 2 1 3 120.0006642 -0.0000031 13 STRETCH 7 2 1.0854564 0.0000163 14 BEND 7 2 1 111.1359340 0.0000037 15 TORSION 7 2 1 3 0.0000000 -0.0000094 16 STRETCH 8 2 1.0854474 0.0000080 17 BEND 8 2 1 111.1361808 0.0000015 18 TORSION 8 2 1 3 -119.9972146 0.0000114 MAXIMUM GRADIENT = 0.0000228 RMS GRADIENT = 0.0000095 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739731721 0.0007287493 0.0099274595 C 6.0 0.7739715325 -0.0007269333 -0.0099286178 H 1.0 -1.1526010523 0.2981500054 0.9827427742 H 1.0 -1.1741977546 0.6906897931 -0.7262412046 H 1.0 -1.1691566146 -0.9856255652 -0.2116751977 H 1.0 1.1614679338 -0.9878063407 -0.2416083520 H 1.0 1.1780286348 0.2959575074 0.9528443282 H 1.0 1.1564783756 0.6886130544 -0.7560484874 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9254335 1.5480727 2 STRETCH 3 1 2.0511914 1.0854437 3 BEND 3 1 2 1.9396510 111.1338153 4 STRETCH 4 1 2.0511759 1.0854355 5 BEND 4 1 2 1.9396974 111.1364761 6 TORSION 4 1 2 3 2.0944897 120.0054181 7 STRETCH 5 1 2.0511778 1.0854366 8 BEND 5 1 2 1.9396803 111.1354924 9 TORSION 5 1 2 3 -2.0943683 -119.9984661 10 STRETCH 6 2 2.0511623 1.0854284 11 BEND 6 2 1 1.9396666 111.1347089 12 TORSION 6 2 1 3 2.0944067 120.0006642 13 STRETCH 7 2 2.0512153 1.0854564 14 BEND 7 2 1 1.9396880 111.1359340 15 TORSION 7 2 1 3 0.0000000 0.0000000 16 STRETCH 8 2 2.0511982 1.0854474 17 BEND 8 2 1 1.9396923 111.1361808 18 TORSION 8 2 1 3 -2.0943465 -119.9972146 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5480727 H 1 1.0854437 2 111.1338153 H 1 1.0854355 2 111.1364761 3 120.0054181 0 H 1 1.0854366 2 111.1354924 3 -119.9984661 0 H 2 1.0854284 1 111.1347089 3 120.0006642 0 H 2 1.0854564 1 111.1359340 3 0.0000000 0 H 2 1.0854474 1 111.1361808 3 -119.9972146 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5480727 * 1.0854437 * 1.0854355 * 2 C 1.5480727 * 0.0000000 2.1877856 * 2.1878127 * 3 H 1.0854437 * 2.1877856 * 0.0000000 1.7536192 * 4 H 1.0854355 * 2.1878127 * 1.7536192 * 0.0000000 5 H 1.0854366 * 2.1878012 * 1.7535644 * 1.7535212 * 6 H 2.1877852 * 1.0854284 * 2.9167850 * 2.9167709 * 7 H 2.1878216 * 1.0854564 * 2.3308225 * 2.9168666 * 8 H 2.1878179 * 1.0854474 * 2.9167969 * 2.3308677 * H H H H 1 C 1.0854366 * 2.1877852 * 2.1878216 * 2.1878179 * 2 C 2.1878012 * 1.0854284 * 1.0854564 * 1.0854474 * 3 H 1.7535644 * 2.9167850 * 2.3308225 * 2.9167969 * 4 H 1.7535212 * 2.9167709 * 2.9168666 * 2.3308677 * 5 H 0.0000000 2.3308178 * 2.9168201 * 2.9168468 * 6 H 2.3308178 * 0.0000000 1.7535795 * 1.7535836 * 7 H 2.9168201 * 1.7535795 * 0.0000000 1.7535557 * 8 H 2.9168468 * 1.7535836 * 1.7535557 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1444833694 ELECTRONIC ENERGY = -120.4460887492 TOTAL ENERGY = -78.3016053799 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0342 -11.0339 -0.9777 -0.8138 -0.5705 A A A A A 1 C 1 S -0.701245 0.701593 0.165277 0.145606 0.000004 2 C 1 S -0.030645 0.022747 -0.455152 -0.436729 -0.000015 3 C 1 X -0.002500 -0.003367 -0.055012 0.147973 -0.004517 4 C 1 Y 0.000003 0.000003 0.000056 -0.000132 -0.216853 5 C 1 Z 0.000032 0.000043 0.000708 -0.001892 -0.335098 6 C 2 S 0.700864 0.701973 0.165275 -0.145608 -0.000001 7 C 2 S 0.030632 0.022763 -0.455145 0.436737 0.000000 8 C 2 X -0.002502 0.003366 0.055013 0.147972 -0.004487 9 C 2 Y 0.000002 -0.000003 -0.000049 -0.000141 -0.216885 10 C 2 Z 0.000032 -0.000043 -0.000705 -0.001899 -0.335047 11 H 3 S 0.005055 -0.004891 -0.112667 -0.168762 -0.302844 12 H 4 S 0.005055 -0.004891 -0.112668 -0.168770 0.077005 13 H 5 S 0.005055 -0.004891 -0.112669 -0.168771 0.225842 14 H 6 S -0.005052 -0.004894 -0.112669 0.168773 0.225876 15 H 7 S -0.005052 -0.004893 -0.112663 0.168766 -0.302799 16 H 8 S -0.005052 -0.004893 -0.112664 0.168769 0.076934 6 7 8 9 10 -0.5705 -0.4709 -0.4586 -0.4586 0.6339 A A A A A 1 C 1 S -0.000002 -0.022703 -0.000004 0.000004 0.000001 2 C 1 S 0.000007 0.096642 0.000019 -0.000019 -0.000002 3 C 1 X -0.002475 0.539676 -0.004934 0.001295 0.008701 4 C 1 Y 0.335088 -0.000418 0.083681 0.401496 -0.155528 5 C 1 Z -0.216878 -0.006816 -0.401399 0.083669 0.699158 6 C 2 S 0.000000 -0.022704 -0.000007 0.000006 -0.000019 7 C 2 S 0.000002 0.096644 0.000031 -0.000030 0.000112 8 C 2 X -0.002460 -0.539676 0.004932 -0.001302 0.008740 9 C 2 Y 0.335120 0.000419 -0.083682 -0.401441 -0.155546 10 C 2 Z -0.216833 0.006786 0.401475 -0.083676 0.699315 11 H 3 S -0.085975 -0.143325 -0.340514 0.187535 -0.614777 12 H 4 S 0.305237 -0.143478 0.332563 0.201197 0.609820 13 H 5 S -0.219259 -0.143555 0.007834 -0.388612 0.004838 14 H 6 S -0.219284 -0.143341 -0.007945 0.388648 0.004916 15 H 7 S -0.085943 -0.143599 0.340511 -0.187430 -0.614905 16 H 8 S 0.305234 -0.143420 -0.332669 -0.201108 0.609922 11 12 13 14 15 0.6339 0.6788 0.7360 0.7895 0.8122 A A A A A 1 C 1 S 0.000005 0.106811 -0.149332 -0.172867 -0.000058 2 C 1 S -0.000038 -0.614632 0.967953 1.106353 0.000380 3 C 1 X -0.002519 -0.963786 -0.445120 -0.265444 -0.011127 4 C 1 Y -0.699349 0.000837 0.000397 0.000587 -0.006098 5 C 1 Z -0.155505 0.012306 0.005704 0.003643 -0.854488 6 C 2 S 0.000019 -0.106822 -0.149340 0.172853 0.000038 7 C 2 S -0.000106 0.614699 0.968003 -1.106256 -0.000251 8 C 2 X -0.002599 -0.963756 0.445211 -0.265414 0.010877 9 C 2 Y -0.699232 0.000876 -0.000513 -0.000127 0.006110 10 C 2 Z -0.155533 0.012238 -0.005822 0.003141 0.854308 11 H 3 S 0.349369 -0.032110 -0.521047 -0.549600 0.673354 12 H 4 S 0.357876 -0.032203 -0.521067 -0.549381 -0.511492 13 H 5 S -0.707089 -0.032272 -0.521073 -0.549000 -0.162475 14 H 6 S -0.707015 0.032097 -0.521228 0.548935 0.162417 15 H 7 S 0.349297 0.032282 -0.520979 0.549569 -0.673281 16 H 8 S 0.357801 0.032100 -0.521127 0.549326 0.511262 16 0.8122 A 1 C 1 S 0.000084 2 C 1 S -0.000540 3 C 1 X 0.000840 4 C 1 Y 0.854403 5 C 1 Z -0.006139 6 C 2 S -0.000068 7 C 2 S 0.000445 8 C 2 X -0.000661 9 C 2 Y -0.854533 10 C 2 Z 0.006090 11 H 3 S -0.201173 12 H 4 S -0.482229 13 H 5 S 0.684199 14 H 6 S -0.684253 15 H 7 S 0.201267 16 H 8 S 0.482361 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1147682869 TWO ELECTRON ENERGY = 67.6686795376 NUCLEAR REPULSION ENERGY = 42.1444833694 ------------------ TOTAL ENERGY = -78.3016053799 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6686795376 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.7920537776 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1444833694 ------------------ TOTAL POTENTIAL ENERGY = -155.9788908706 TOTAL KINETIC ENERGY = 77.6772854908 VIRIAL RATIO (V/T) = 2.0080373546 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.001937 1.001043 0.718452 0.577561 0.555905 2 1.000850 1.002130 0.718436 0.577577 0.555838 3 -0.000465 -0.000529 0.093853 0.140800 0.274042 4 -0.000465 -0.000529 0.093854 0.140812 0.017719 5 -0.000465 -0.000529 0.093856 0.140814 0.152401 6 -0.000464 -0.000529 0.093856 0.140816 0.152445 7 -0.000464 -0.000529 0.093846 0.140808 0.273964 8 -0.000464 -0.000529 0.093848 0.140812 0.017685 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.555869 0.837207 0.464561 0.464715 2 0.555878 0.837206 0.464739 0.464590 3 0.022087 0.054171 0.273883 0.083074 4 0.278388 0.054282 0.261237 0.095618 5 0.143645 0.054339 0.000145 0.356711 6 0.143678 0.054183 0.000149 0.356782 7 0.022070 0.054371 0.273876 0.082979 8 0.278385 0.054241 0.261409 0.095531 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18259 1.01238 3 C 1 X 0.96160 0.99724 4 C 1 Y 1.02053 1.04580 5 C 1 Z 1.02051 1.04577 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18259 1.01238 8 C 2 X 0.96160 0.99724 9 C 2 Y 1.02052 1.04579 10 C 2 Z 1.02051 1.04578 11 H 3 S 0.94092 0.97117 12 H 4 S 0.94092 0.97117 13 H 5 S 0.94092 0.97117 14 H 6 S 0.94092 0.97117 15 H 7 S 0.94092 0.97117 16 H 8 S 0.94092 0.97117 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7230252 2 0.3584326 4.7230250 3 0.3853199 -0.0200571 0.6239821 4 0.3853204 -0.0200551 -0.0223117 0.6239813 5 0.3853183 -0.0200552 -0.0223151 -0.0223181 0.6239903 6 -0.0200569 0.3853220 0.0013387 0.0013385 -0.0063790 7 -0.0200548 0.3853157 -0.0063790 0.0013385 0.0013383 8 -0.0200549 0.3853169 0.0013384 -0.0063783 0.0013385 6 7 8 6 0.6239804 7 -0.0223145 0.6239933 8 -0.0223140 -0.0223164 0.6239890 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.177250 -0.177250 6.086499 -0.086499 2 C 6.177245 -0.177245 6.086495 -0.086495 3 H 0.940916 0.059084 0.971166 0.028834 4 H 0.940916 0.059084 0.971166 0.028834 5 H 0.940918 0.059082 0.971168 0.028832 6 H 0.940915 0.059085 0.971166 0.028834 7 H 0.940921 0.059079 0.971170 0.028830 8 H 0.940919 0.059081 0.971169 0.028831 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.548 1.003 1 3 1.085 0.986 1 4 1.085 0.986 1 5 1.085 0.986 2 6 1.085 0.986 2 7 1.085 0.986 2 8 1.085 0.986 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000004 -0.000013 -0.000005 0.000014 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 75.13% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 72.11% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3016053799 -1.972050516E-06 8.535634673E-06-3.149870301E-06-6.246773850E-06-2.215858306E-05 -1.063364897E-05 5.360037507E-06-4.684112631E-06 1.048421140E-05 8.240587742E-07 -9.942394977E-06-6.810649971E-06-1.692452441E-06 4.366490027E-06-4.062004955E-06 -7.562379041E-06 5.626554169E-06 3.060770505E-06 7.715887890E-06 8.987044052E-06 1.239025645E-05 3.573671625E-06 9.269367761E-06-1.279064161E-06 -3.604236710E-06-1.263581622E-05-5.256445229E-06 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 71.93% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -60.00675 COORD 2= 0.00000 HAS ENERGY VALUE -78.3016053799 C -0.7739731721 0.0007287493 0.0099274595 C 0.7739715325 -0.0007269333 -0.0099286178 H -1.1526010523 0.2981500054 0.9827427742 H -1.1741977546 0.6906897931 -0.7262412046 H -1.1691566146 -0.9856255652 -0.2116751977 H 1.1614679338 -0.9878063407 -0.2416083520 H 1.1780286348 0.2959575074 0.9528443282 H 1.1564783756 0.6886130544 -0.7560484874 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.12731674 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.04312004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00074375 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000182 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.0534284 3.0612240 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665395284 0.0015698676 -0.0007838649 C 6.0 0.7635098411 -0.0676035016 0.0082714228 H 1.0 -1.1411265999 0.6598883537 0.8166264864 H 1.0 -1.1419601817 0.4086497468 -0.9678754310 H 1.0 -1.2127672240 -1.0095534532 0.1417246734 H 1.0 1.1380786651 -0.7262880853 -0.8088523139 H 1.0 1.1841117736 0.5100348894 0.8634606977 H 1.0 1.2097375366 0.9435198191 -0.1342371155 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.0534284 3.0612240 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 3.0612240 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 71.62% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04837442E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9101 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 296.09%, TOTAL = 74.30% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.086697426 -78.086697426 0.135884782 0.088010224 0.000000000 1.000000000 2 1 0 -78.154291931 -0.067594505 0.086797918 0.036218812 0.000000000 1.000000000 3 2 0 -78.166496796 -0.012204864 0.010591348 0.004458721 0.000000000 1.000000000 4 3 0 -78.166804925 -0.000308130 0.007837792 0.002010042 0.000000000 1.000000000 5 4 0 -78.166880585 -0.000075660 0.001288125 0.000299299 0.000000000 1.000000000 6 5 0 -78.166882491 -0.000001906 0.000564633 0.000102256 0.000000000 1.000000000 7 6 0 -78.166882767 -0.000000276 0.000069197 0.000024269 0.000000000 1.000000000 8 7 0 -78.166882776 -0.000000009 0.000024839 0.000007405 0.000000000 1.000000000 9 8 0 -78.166882777 -0.000000001 0.000002795 0.000000969 0.000000000 1.000000000 10 9 0 -78.166882777 0.000000000 0.000001012 0.000000432 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1668827767 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 73.03% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 72.73% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 250.34%, TOTAL = 75.15% NSERCH= 0 ENERGY= -78.1668828 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0216136 -0.0060577 -0.0002754 2 C 6.0 -0.0114848 -0.0935557 0.0095927 3 H 1.0 -0.0067078 0.0143192 0.0177586 4 H 1.0 -0.0042909 0.0097096 -0.0193694 5 H 1.0 -0.0095118 -0.0210561 0.0022470 6 H 1.0 -0.0169718 -0.0043502 -0.0512306 7 H 1.0 -0.0069940 0.1226302 -0.0780015 8 H 1.0 0.0343474 -0.0216393 0.1192785 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0012434 2 STRETCH 3 1 1.1143870 0.0237398 3 BEND 3 1 2 110.9854990 -0.0028406 4 STRETCH 4 1 1.1144150 0.0218011 5 BEND 4 1 2 110.9869450 -0.0066962 6 TORSION 4 1 2 3 119.9932530 -0.0030867 7 STRETCH 5 1 1.1143600 0.0232016 8 BEND 5 1 2 110.9948120 0.0005074 9 TORSION 5 1 2 3 -120.0061940 -0.0014032 10 STRETCH 6 2 1.1143870 0.0344315 11 BEND 6 2 1 110.9854990 -0.0662924 12 TORSION 6 2 1 3 179.9743770 0.0540274 13 STRETCH 7 2 1.1144150 0.0010662 14 BEND 7 2 1 110.9869450 -0.0301526 15 TORSION 7 2 1 3 3.0612240 -0.2846982 16 STRETCH 8 2 1.1143600 -0.0211345 17 BEND 8 2 1 110.9948120 0.0982673 18 TORSION 8 2 1 3 -59.9938060 0.2263174 MAXIMUM GRADIENT = 0.2263174 RMS GRADIENT = 0.0634103 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.094984 TRIM/QA LAMBDA FOR NON-TS MODES = -0.64957252 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01164226 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006287 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 75.00% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665397435 0.0066221588 -0.0011233798 C 6.0 0.7636858366 -0.0702593542 0.0189276070 H 1.0 -1.1453446207 0.6146739471 0.8356736826 H 1.0 -1.1349746662 0.4573841053 -0.9375462350 H 1.0 -1.2127869415 -0.9972140398 0.0837714451 H 1.0 1.2113269100 -0.7087506680 -0.7509479981 H 1.0 1.2135329097 0.4494083158 0.8954097331 H 1.0 1.1022273897 0.9422156252 -0.3383524474 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8956026 1.5322869 2 STRETCH 3 1 2.0816596 1.1015668 3 BEND 3 1 2 1.9403196 111.1721212 4 STRETCH 4 1 2.0836905 1.1026416 5 BEND 4 1 2 1.9447657 111.4268686 6 TORSION 4 1 2 3 2.0977087 120.1898549 7 STRETCH 5 1 2.0821582 1.1018307 8 BEND 5 1 2 1.9366432 110.9614796 9 TORSION 5 1 2 3 -2.0929434 -119.9168224 10 STRETCH 6 2 2.0707485 1.0957929 11 BEND 6 2 1 2.0130761 115.3407639 12 TORSION 6 2 1 3 3.0810865 176.5332509 13 STRETCH 7 2 2.1048511 1.1138392 14 BEND 7 2 1 1.9716619 112.9679060 15 TORSION 7 2 1 3 0.0534284 3.0612240 16 STRETCH 8 2 2.1274028 1.1257731 17 BEND 8 2 1 1.8245477 104.5388800 18 TORSION 8 2 1 3 -1.2986727 -74.4084658 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5322869 H 1 1.1015668 2 111.1721212 H 1 1.1026416 2 111.4268686 3 120.1898549 0 H 1 1.1018307 2 110.9614796 3 -119.9168224 0 H 2 1.0957929 1 115.3407639 3 176.5332509 0 H 2 1.1138392 1 112.9679060 3 3.0612240 0 H 2 1.1257731 1 104.5388800 3 -74.4084658 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5322869 * 1.1015668 * 1.1026416 * 2 C 1.5322869 * 0.0000000 2.1864595 * 2.1904706 * 3 H 1.1015668 * 2.1864595 * 0.0000000 1.7802125 * 4 H 1.1026416 * 2.1904706 * 1.7802125 * 0.0000000 5 H 1.1018307 * 2.1840088 * 1.7799124 * 1.7790448 * 6 H 2.2329245 * 1.0957929 * 3.1341222 2.6267509 * 7 H 2.2182243 * 1.1138392 * 2.3654142 * 2.9791407 * 8 H 2.1169197 * 1.1257731 * 2.5567950 * 2.3662561 * H H H H 1 C 1.1018307 * 2.2329245 * 2.2182243 * 2.1169197 * 2 C 2.1840088 * 1.0957929 * 1.1138392 * 1.1257731 * 3 H 1.7799124 * 3.1341222 2.3654142 * 2.5567950 * 4 H 1.7790448 * 2.6267509 * 2.9791407 * 2.3662561 * 5 H 0.0000000 2.5799798 * 2.9391327 * 3.0494044 6 H 2.5799798 * 0.0000000 2.0129160 * 1.7052353 * 7 H 2.9391327 * 2.0129160 * 0.0000000 1.3331981 * 8 H 3.0494044 1.7052353 * 1.3331981 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.88% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06041000E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9101 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.05% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.224281314 -78.224281314 0.055452240 0.015064655 0.000000000 1.000000000 2 1 0 -78.228636339 -0.004355025 0.028440952 0.005253933 0.000000000 1.000000000 3 2 0 -78.229187950 -0.000551611 0.000762912 0.000400096 0.000000000 1.000000000 4 3 0 -78.229189733 -0.000001784 0.000277916 0.000129961 0.000000000 1.000000000 5 4 0 -78.229189898 -0.000000164 0.000041160 0.000013619 0.000000000 1.000000000 6 5 0 -78.229189899 -0.000000002 0.000007940 0.000002358 0.000000000 1.000000000 7 6 0 -78.229189899 0.000000000 0.000001247 0.000000372 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2291898994 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 73.19% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 715.05%, TOTAL = 76.16% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 75.10% NSERCH= 1 ENERGY= -78.2291899 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0190233 0.0130392 -0.0043479 2 C 6.0 -0.0245188 -0.1385185 0.0240556 3 H 1.0 -0.0056572 0.0073039 0.0103289 4 H 1.0 -0.0050064 0.0070894 -0.0108844 5 H 1.0 -0.0032525 -0.0121977 -0.0001824 6 H 1.0 -0.0073061 0.0154856 -0.0385076 7 H 1.0 -0.0016293 0.0925562 -0.0331847 8 H 1.0 0.0283470 0.0152418 0.0527226 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5322869 -0.0042694 2 STRETCH 3 1 1.1015668 0.0138233 3 BEND 3 1 2 111.1721212 0.0019830 4 STRETCH 4 1 1.1026416 0.0138146 5 BEND 4 1 2 111.4268686 0.0010100 6 TORSION 4 1 2 3 120.1898549 -0.0031963 7 STRETCH 5 1 1.1018307 0.0124161 8 BEND 5 1 2 110.9614796 -0.0040206 9 TORSION 5 1 2 3 -119.9168224 -0.0023876 10 STRETCH 6 2 1.0957929 0.0150467 11 BEND 6 2 1 115.3407639 -0.0344076 12 TORSION 6 2 1 3 176.5332509 0.0667872 13 STRETCH 7 2 1.1138392 0.0164115 14 BEND 7 2 1 112.9679060 -0.0299690 15 TORSION 7 2 1 3 3.0612240 -0.1858697 16 STRETCH 8 2 1.1257731 0.0055001 17 BEND 8 2 1 104.5388800 0.0590178 18 TORSION 8 2 1 3 -74.4084658 0.1130859 MAXIMUM GRADIENT = 0.1130859 RMS GRADIENT = 0.0364626 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0623071228 PREDICTED ENERGY CHANGE WAS -0.0695748878 RATIO= 0.896 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.667505 TRIM/QA LAMBDA FOR NON-TS MODES = -0.11954403 TRIM/QA STEP HAS LENGTH = 0.424264 RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01567520 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006209 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.86% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7706793638 0.0102706576 -0.0033950160 C 6.0 0.7679872596 -0.0564742158 0.0235086959 H 1.0 -1.1396310023 0.5339438393 0.8715633645 H 1.0 -1.1126988111 0.5217172254 -0.8963726975 H 1.0 -1.2259980534 -0.9772557436 -0.0006560827 H 1.0 1.2857157629 -0.7788191806 -0.5933768792 H 1.0 1.3016081239 0.3448878618 0.8704510575 H 1.0 0.9230584041 0.9056639455 -0.4910988413 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9108369 1.5403486 2 STRETCH 3 1 2.0492083 1.0843943 3 BEND 3 1 2 1.9248455 110.2855222 4 STRETCH 4 1 2.0492545 1.0844188 5 BEND 4 1 2 1.9282273 110.4792873 6 TORSION 4 1 2 3 2.1093154 120.8548701 7 STRETCH 5 1 2.0549683 1.0874424 8 BEND 5 1 2 1.9593552 112.2627859 9 TORSION 5 1 2 3 -2.0829598 -119.3448039 10 STRETCH 6 2 2.0443770 1.0818377 11 BEND 6 2 1 2.0909507 119.8026510 12 TORSION 6 2 1 3 2.8233252 161.7646171 13 STRETCH 7 2 2.0380625 1.0784962 14 BEND 7 2 1 2.0849894 119.4610953 15 TORSION 7 2 1 3 0.0534284 3.0612240 16 STRETCH 8 2 2.0826272 1.1020789 17 BEND 8 2 1 1.6655076 95.4265537 18 TORSION 8 2 1 3 -1.5389294 -88.1741589 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5403486 H 1 1.0843943 2 110.2855222 H 1 1.0844188 2 110.4792873 3 120.8548701 0 H 1 1.0874424 2 112.2627859 3 -119.3448039 0 H 2 1.0818377 1 119.8026510 3 161.7646171 0 H 2 1.0784962 1 119.4610953 3 3.0612240 0 H 2 1.1020789 1 95.4265537 3 -88.1741589 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5403486 * 1.0843943 * 1.0844188 * 2 C 1.5403486 * 0.0000000 2.1695155 * 2.1719731 * 3 H 1.0843943 * 2.1695155 * 0.0000000 1.7681835 * 4 H 1.0844188 * 2.1719731 * 1.7681835 * 0.0000000 5 H 1.0874424 * 2.1964517 * 1.7469832 * 1.7498757 * 6 H 2.2802417 * 1.0818377 * 3.1227718 2.7451036 * 7 H 2.2737526 * 1.0784962 * 2.4485489 * 2.9969673 * 8 H 1.9769501 * 1.1020789 * 2.4999423 * 2.1109167 * H H H H 1 C 1.0874424 * 2.2802417 * 2.2737526 * 1.9769501 * 2 C 2.1964517 * 1.0818377 * 1.0784962 * 1.1020789 * 3 H 1.7469832 * 3.1227718 2.4485489 * 2.4999423 * 4 H 1.7498757 * 2.7451036 * 2.9969673 * 2.1109167 * 5 H 0.0000000 2.5883202 * 2.9825634 * 2.8990282 * 6 H 2.5883202 * 0.0000000 1.8454708 * 1.7261126 * 7 H 2.9825634 * 1.8454708 * 0.0000000 1.5203907 * 8 H 2.8990282 * 1.7261126 * 1.5203907 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.75% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08300700E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9098 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 73.92% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.263263378 -78.263263378 0.035328359 0.018861809 0.000000000 1.000000000 2 1 0 -78.268156211 -0.004892832 0.014605921 0.005685303 0.000000000 1.000000000 3 2 0 -78.268635241 -0.000479030 0.000534325 0.000342162 0.000000000 1.000000000 4 3 0 -78.268636697 -0.000001456 0.000193283 0.000108375 0.000000000 1.000000000 5 4 0 -78.268636818 -0.000000121 0.000041872 0.000015506 0.000000000 1.000000000 6 5 0 -78.268636820 -0.000000002 0.000005287 0.000002485 0.000000000 1.000000000 7 6 0 -78.268636820 0.000000000 0.000001173 0.000000397 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2686368202 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 73.03% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 72.79% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 71.85% NSERCH= 2 ENERGY= -78.2686368 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0062135 0.0349164 -0.0192979 2 C 6.0 -0.0058385 -0.1036358 0.0459455 3 H 1.0 0.0009053 -0.0036300 0.0008877 4 H 1.0 -0.0005211 -0.0004580 -0.0002908 5 H 1.0 0.0012148 -0.0000278 -0.0013283 6 H 1.0 0.0044844 0.0131816 -0.0138251 7 H 1.0 0.0056037 0.0442267 -0.0341437 8 H 1.0 -0.0120621 0.0154269 0.0220526 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5403486 -0.0061195 2 STRETCH 3 1 1.0843943 -0.0013448 3 BEND 3 1 2 110.2855222 -0.0013346 4 STRETCH 4 1 1.0844188 0.0001878 5 BEND 4 1 2 110.4792873 0.0009626 6 TORSION 4 1 2 3 120.8548701 0.0010687 7 STRETCH 5 1 1.0874424 -0.0004867 8 BEND 5 1 2 112.2627859 -0.0022361 9 TORSION 5 1 2 3 -119.3448039 -0.0025656 10 STRETCH 6 2 1.0818377 0.0012280 11 BEND 6 2 1 119.8026510 0.0072010 12 TORSION 6 2 1 3 161.7646171 0.0341733 13 STRETCH 7 2 1.0784962 -0.0075815 14 BEND 7 2 1 119.4610953 0.0159490 15 TORSION 7 2 1 3 3.0612240 -0.0977514 16 STRETCH 8 2 1.1020789 0.0014735 17 BEND 8 2 1 95.4265537 -0.0260906 18 TORSION 8 2 1 3 -88.1741589 0.0552714 MAXIMUM GRADIENT = 0.0552714 RMS GRADIENT = 0.0172011 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0394469208 PREDICTED ENERGY CHANGE WAS -0.0423152207 RATIO= 0.932 NR STEP HAS LENGTH = 0.463780 RADIUS OF STEP TAKEN= 0.46378 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01564296 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00005774 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 1367.15%, TOTAL = 74.80% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7799206289 0.0044485232 0.0010074624 C 6.0 0.7761613929 -0.0269256612 0.0159564276 H 1.0 -1.1534223600 0.4192263606 0.9270602181 H 1.0 -1.1184445480 0.6016660555 -0.8290297737 H 1.0 -1.2354242246 -0.9755606505 -0.0834224833 H 1.0 1.2662234484 -0.8532649311 -0.4703389908 H 1.0 1.2563584365 0.3012135580 0.9195771720 H 1.0 1.0294698278 0.7743511252 -0.6658322112 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9413021 1.5564701 2 STRETCH 3 1 2.0432807 1.0812576 3 BEND 3 1 2 1.9228788 110.1728398 4 STRETCH 4 1 2.0354982 1.0771393 5 BEND 4 1 2 1.9100458 109.4375632 6 TORSION 4 1 2 3 2.1086879 120.8189146 7 STRETCH 5 1 2.0484404 1.0839880 8 BEND 5 1 2 1.9851851 113.7427274 9 TORSION 5 1 2 3 -2.0645533 -118.2901887 10 STRETCH 6 2 2.0348416 1.0767918 11 BEND 6 2 1 2.0557089 117.7834425 12 TORSION 6 2 1 3 2.5252422 144.6857195 13 STRETCH 7 2 2.0307259 1.0746139 14 BEND 7 2 1 2.0360674 116.6580660 15 TORSION 7 2 1 3 0.0534284 3.0612240 16 STRETCH 8 2 2.0449643 1.0821485 17 BEND 8 2 1 1.7854861 102.3008152 18 TORSION 8 2 1 3 -1.8615883 -106.6611527 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5564701 H 1 1.0812576 2 110.1728398 H 1 1.0771393 2 109.4375632 3 120.8189146 0 H 1 1.0839880 2 113.7427274 3 -118.2901887 0 H 2 1.0767918 1 117.7834425 3 144.6857195 0 H 2 1.0746139 1 116.6580660 3 3.0612240 0 H 2 1.0821485 1 102.3008152 3 -106.6611527 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5564701 * 1.0812576 * 1.0771393 * 2 C 1.5564701 * 0.0000000 2.1800127 * 2.1676395 * 3 H 1.0812576 * 2.1800127 * 0.0000000 1.7658878 * 4 H 1.0771393 * 2.1676395 * 1.7658878 * 0.0000000 5 H 1.0839880 * 2.2262662 * 1.7243058 * 1.7485018 * 6 H 2.2681590 * 1.0767918 * 3.0702841 2.8164028 * 7 H 2.2535022 * 1.0746139 * 2.4126804 * 2.9643865 * 8 H 2.0763716 * 1.0821485 * 2.7255161 * 2.1610159 * H H H H 1 C 1.0839880 * 2.2681590 * 2.2535022 * 2.0763716 * 2 C 2.2262662 * 1.0767918 * 1.0746139 * 1.0821485 * 3 H 1.7243058 * 3.0702841 2.4126804 * 2.7255161 * 4 H 1.7485018 * 2.8164028 * 2.9643865 * 2.1610159 * 5 H 0.0000000 2.5343444 * 2.9740783 * 2.9208111 * 6 H 2.5343444 * 0.0000000 1.8068716 * 1.6563224 * 7 H 2.9740783 * 1.8068716 * 0.0000000 1.6699882 * 8 H 2.9208111 * 1.6563224 * 1.6699882 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.53% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08363783E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 73.76% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.283367935 -78.283367935 0.049673625 0.022702540 0.000000000 1.000000000 2 1 0 -78.289977230 -0.006609295 0.021358804 0.006934759 0.000000000 1.000000000 3 2 0 -78.290652395 -0.000675165 0.001057018 0.000320857 0.000000000 1.000000000 4 3 0 -78.290653783 -0.000001388 0.000405850 0.000088028 0.000000000 1.000000000 5 4 0 -78.290653889 -0.000000106 0.000021638 0.000009084 0.000000000 1.000000000 6 5 0 -78.290653890 -0.000000001 0.000003116 0.000001567 0.000000000 1.000000000 7 6 0 -78.290653890 0.000000000 0.000000985 0.000000375 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2906538896 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 72.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 72.70% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 230.87%, TOTAL = 74.75% NSERCH= 3 ENERGY= -78.2906539 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0104900 0.0205548 -0.0173219 2 C 6.0 0.0061336 -0.0435623 0.0422068 3 H 1.0 0.0018338 -0.0073356 -0.0011084 4 H 1.0 0.0045463 -0.0041723 0.0032926 5 H 1.0 -0.0034591 0.0042458 0.0026175 6 H 1.0 0.0052342 0.0208515 -0.0142752 7 H 1.0 0.0026961 0.0169491 -0.0178108 8 H 1.0 -0.0064949 -0.0075310 0.0023994 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5564701 0.0079553 2 STRETCH 3 1 1.0812576 -0.0043967 3 BEND 3 1 2 110.1728398 -0.0009890 4 STRETCH 4 1 1.0771393 -0.0062794 5 BEND 4 1 2 109.4375632 -0.0055501 6 TORSION 4 1 2 3 120.8189146 0.0027501 7 STRETCH 5 1 1.0839880 -0.0025888 8 BEND 5 1 2 113.7427274 0.0102069 9 TORSION 5 1 2 3 -118.2901887 0.0043223 10 STRETCH 6 2 1.0767918 -0.0071726 11 BEND 6 2 1 117.7834425 0.0184432 12 TORSION 6 2 1 3 144.6857195 0.0415374 13 STRETCH 7 2 1.0746139 -0.0085965 14 BEND 7 2 1 116.6580660 0.0137238 15 TORSION 7 2 1 3 3.0612240 -0.0402635 16 STRETCH 8 2 1.0821485 -0.0086083 17 BEND 8 2 1 102.3008152 -0.0093860 18 TORSION 8 2 1 3 -106.6611527 -0.0061539 MAXIMUM GRADIENT = 0.0415374 RMS GRADIENT = 0.0126276 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0220170694 PREDICTED ENERGY CHANGE WAS -0.0162472994 RATIO= 1.355 GDIIS STEP HAS LENGTH = 0.585103 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.02151341 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00035977 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000027 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.60% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739717517 0.0026054087 0.0054426699 C 6.0 0.7765226434 -0.0015377573 -0.0054029560 H 1.0 -1.1453636223 0.3133995550 0.9755821374 H 1.0 -1.1628601981 0.6826404162 -0.7411736318 H 1.0 -1.1679972211 -0.9876585412 -0.1886370430 H 1.0 1.1787652771 -0.9799694137 -0.2394473338 H 1.0 1.1824450853 0.2541819357 0.9710796969 H 1.0 1.0846376471 0.7046937831 -0.7778766240 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9300919 1.5505379 2 STRETCH 3 1 2.0490205 1.0842949 3 BEND 3 1 2 1.9278699 110.4588075 4 STRETCH 4 1 2.0450275 1.0821819 5 BEND 4 1 2 1.9349934 110.8669540 6 TORSION 4 1 2 3 2.0955121 120.0640005 7 STRETCH 5 1 2.0471462 1.0833031 8 BEND 5 1 2 1.9390857 111.1014254 9 TORSION 5 1 2 3 -2.0766723 -118.9845599 10 STRETCH 6 2 2.0474591 1.0834687 11 BEND 6 2 1 1.9553744 112.0347027 12 TORSION 6 2 1 3 2.1129775 121.0646918 13 STRETCH 7 2 2.0559699 1.0879724 14 BEND 7 2 1 1.9457006 111.4804333 15 TORSION 7 2 1 3 0.0534284 3.0612240 16 STRETCH 8 2 2.0618059 1.0910607 17 BEND 8 2 1 1.8604437 106.5955709 18 TORSION 8 2 1 3 -2.0891007 -119.6966551 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5505379 H 1 1.0842949 2 110.4588075 H 1 1.0821819 2 110.8669540 3 120.0640005 0 H 1 1.0833031 2 111.1014254 3 -118.9845599 0 H 2 1.0834687 1 112.0347027 3 121.0646918 0 H 2 1.0879724 1 111.4804333 3 3.0612240 0 H 2 1.0910607 1 106.5955709 3 -119.6966551 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5505379 * 1.0842949 * 1.0821819 * 2 C 1.5505379 * 0.0000000 2.1806339 * 2.1841850 * 3 H 1.0842949 * 2.1806339 * 0.0000000 1.7561023 * 4 H 1.0821819 * 2.1841850 * 1.7561023 * 0.0000000 5 H 1.0833031 * 2.1879594 * 1.7460443 * 1.7593242 * 6 H 2.1996832 * 1.0834687 * 2.9241537 * 2.9153406 * 7 H 2.1962041 * 1.0879724 * 2.3285662 * 2.9352760 * 8 H 2.1356372 * 1.0910607 * 2.8636750 * 2.2479057 * H H H H 1 C 1.0833031 * 2.1996832 * 2.1962041 * 2.1356372 * 2 C 2.1879594 * 1.0834687 * 1.0879724 * 1.0910607 * 3 H 1.7460443 * 2.9241537 * 2.3285662 * 2.8636750 * 4 H 1.7593242 * 2.9153406 * 2.9352760 * 2.2479057 * 5 H 0.0000000 2.3473251 * 2.9002913 * 2.8784759 * 6 H 2.3473251 * 0.0000000 1.7287333 * 1.7711172 * 7 H 2.9002913 * 1.7287333 * 0.0000000 1.8086944 * 8 H 2.8784759 * 1.7711172 * 1.8086944 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.49% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07932474E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 73.77% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.291121162 -78.291121162 0.058340969 0.026476487 0.000000000 1.000000000 2 1 0 -78.299129428 -0.008008266 0.025817080 0.008786573 0.000000000 1.000000000 3 2 0 -78.300010979 -0.000881550 0.001165541 0.000548650 0.000000000 1.000000000 4 3 0 -78.300013174 -0.000002196 0.000435814 0.000089276 0.000000000 1.000000000 5 4 0 -78.300013315 -0.000000140 0.000020691 0.000009103 0.000000000 1.000000000 6 5 0 -78.300013316 -0.000000001 0.000006593 0.000002864 0.000000000 1.000000000 7 6 0 -78.300013316 0.000000000 0.000001078 0.000000401 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3000133163 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 270.25%, TOTAL = 75.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 75.64% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.78% NSERCH= 4 ENERGY= -78.3000133 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0040053 0.0062351 -0.0093038 2 C 6.0 0.0075939 -0.0020131 0.0050459 3 H 1.0 0.0020390 -0.0015561 -0.0000772 4 H 1.0 0.0017088 -0.0005948 0.0015913 5 H 1.0 0.0017747 0.0011439 0.0019939 6 H 1.0 0.0016876 0.0017955 0.0056224 7 H 1.0 0.0003153 -0.0082408 0.0051292 8 H 1.0 -0.0111141 0.0032303 -0.0100017 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5505379 -0.0015438 2 STRETCH 3 1 1.0842949 -0.0012134 3 BEND 3 1 2 110.4588075 -0.0035417 4 STRETCH 4 1 1.0821819 -0.0020857 5 BEND 4 1 2 110.8669540 -0.0020930 6 TORSION 4 1 2 3 120.0640005 -0.0012213 7 STRETCH 5 1 1.0833031 -0.0020484 8 BEND 5 1 2 111.1014254 -0.0022386 9 TORSION 5 1 2 3 -118.9845599 0.0033311 10 STRETCH 6 2 1.0834687 -0.0022094 11 BEND 6 2 1 112.0347027 0.0054610 12 TORSION 6 2 1 3 121.0646918 -0.0096192 13 STRETCH 7 2 1.0879724 0.0027843 14 BEND 7 2 1 111.4804333 -0.0015867 15 TORSION 7 2 1 3 3.0612240 0.0177389 16 STRETCH 8 2 1.0910607 0.0060335 17 BEND 8 2 1 106.5955709 -0.0274860 18 TORSION 8 2 1 3 -119.6966551 -0.0088082 MAXIMUM GRADIENT = 0.0274860 RMS GRADIENT = 0.0076518 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0093594268 PREDICTED ENERGY CHANGE WAS -0.0136880188 RATIO= 0.684 GDIIS STEP HAS LENGTH = 0.087634 RADIUS OF STEP TAKEN= 0.08763 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00103977 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000018 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.64% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7750339424 0.0015869288 0.0077880316 C 6.0 0.7744656495 -0.0005789671 -0.0054976862 H 1.0 -1.1598624883 0.3228901200 0.9698511246 H 1.0 -1.1804755971 0.6662663554 -0.7476621864 H 1.0 -1.1707208454 -0.9895499101 -0.1874939032 H 1.0 1.1722405517 -0.9757913668 -0.2679113212 H 1.0 1.1991563458 0.2654645740 0.9564359005 H 1.0 1.1464286000 0.6987186765 -0.7504902970 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9282404 1.5495581 2 STRETCH 3 1 2.0500647 1.0848475 3 BEND 3 1 2 1.9419970 111.2682327 4 STRETCH 4 1 2.0500582 1.0848441 5 BEND 4 1 2 1.9483036 111.6295710 6 TORSION 4 1 2 3 2.0998439 120.3121957 7 STRETCH 5 1 2.0502051 1.0849218 8 BEND 5 1 2 1.9410809 111.2157420 9 TORSION 5 1 2 3 -2.0913673 -119.8265174 10 STRETCH 6 2 2.0511365 1.0854147 11 BEND 6 2 1 1.9495767 111.7025193 12 TORSION 6 2 1 3 2.1533786 123.3795072 13 STRETCH 7 2 2.0496844 1.0846463 14 BEND 7 2 1 1.9644727 112.5559956 15 TORSION 7 2 1 3 0.0534284 3.0612240 16 STRETCH 8 2 2.0548438 1.0873765 17 BEND 8 2 1 1.9252053 110.3061394 18 TORSION 8 2 1 3 -2.0624306 -118.1685710 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5495581 H 1 1.0848475 2 111.2682327 H 1 1.0848441 2 111.6295710 3 120.3121957 0 H 1 1.0849218 2 111.2157420 3 -119.8265174 0 H 2 1.0854147 1 111.7025193 3 123.3795072 0 H 2 1.0846463 1 112.5559956 3 3.0612240 0 H 2 1.0873765 1 110.3061394 3 -118.1685710 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5495581 * 1.0848475 * 1.0848441 * 2 C 1.5495581 * 0.0000000 2.1903340 * 2.1948317 * 3 H 1.0848475 * 2.1903340 * 0.0000000 1.7516233 * 4 H 1.0848441 * 2.1948317 * 1.7516233 * 0.0000000 5 H 1.0849218 * 2.1897344 * 1.7498755 * 1.7480307 * 6 H 2.1961686 * 1.0854147 * 2.9423348 * 2.9089152 * 7 H 2.2061259 * 1.0846463 * 2.3597558 * 2.9541903 * 8 H 2.1801369 * 1.0873765 * 2.9016892 * 2.3271322 * H H H H 1 C 1.0849218 * 2.1961686 * 2.2061259 * 2.1801369 * 2 C 2.1897344 * 1.0854147 * 1.0846463 * 1.0873765 * 3 H 1.7498755 * 2.9423348 * 2.3597558 * 2.9016892 * 4 H 1.7480307 * 2.9089152 * 2.9541903 * 2.3271322 * 5 H 0.0000000 2.3443814 * 2.9154682 * 2.9217114 * 6 H 2.3443814 * 0.0000000 1.7436935 * 1.7428519 * 7 H 2.9154682 * 1.7436935 * 0.0000000 1.7618418 * 8 H 2.9217114 * 1.7428519 * 1.7618418 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.55% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07689230E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 299.75%, TOTAL = 76.69% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301257183 -78.301257183 0.008503606 0.003845797 0.000000000 1.000000000 2 1 0 -78.301411720 -0.000154537 0.003684001 0.001269818 0.000000000 1.000000000 3 2 0 -78.301427488 -0.000015768 0.000140774 0.000094677 0.000000000 1.000000000 4 3 0 -78.301427567 -0.000000079 0.000053948 0.000025896 0.000000000 1.000000000 5 4 0 -78.301427572 -0.000000005 0.000005079 0.000002129 0.000000000 1.000000000 6 5 0 -78.301427572 0.000000000 0.000000683 0.000000348 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3014275721 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 76.07% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 75.83% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.96% NSERCH= 5 ENERGY= -78.3014276 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0004882 0.0021635 -0.0026960 2 C 6.0 -0.0015888 0.0000247 0.0073310 3 H 1.0 -0.0001689 -0.0006559 -0.0006725 4 H 1.0 -0.0014603 -0.0009864 0.0005988 5 H 1.0 -0.0004434 0.0009954 -0.0002649 6 H 1.0 0.0023977 0.0015487 0.0000156 7 H 1.0 0.0024081 -0.0023247 -0.0010620 8 H 1.0 -0.0006562 -0.0007654 -0.0032499 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5495581 0.0025368 2 STRETCH 3 1 1.0848475 -0.0007308 3 BEND 3 1 2 111.2682327 0.0009399 4 STRETCH 4 1 1.0848441 -0.0004755 5 BEND 4 1 2 111.6295710 0.0036153 6 TORSION 4 1 2 3 120.3121957 0.0006817 7 STRETCH 5 1 1.0849218 -0.0006999 8 BEND 5 1 2 111.2157420 0.0015303 9 TORSION 5 1 2 3 -119.8265174 -0.0008769 10 STRETCH 6 2 1.0854147 -0.0005166 11 BEND 6 2 1 111.7025193 0.0057097 12 TORSION 6 2 1 3 123.3795072 0.0006931 13 STRETCH 7 2 1.0846463 -0.0005692 14 BEND 7 2 1 112.5559956 0.0058565 15 TORSION 7 2 1 3 3.0612240 0.0037108 16 STRETCH 8 2 1.0873765 0.0015099 17 BEND 8 2 1 110.3061394 -0.0025223 18 TORSION 8 2 1 3 -118.1685710 -0.0053793 MAXIMUM GRADIENT = 0.0058565 RMS GRADIENT = 0.0026953 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0014142557 PREDICTED ENERGY CHANGE WAS -0.0013422136 RATIO= 1.054 GDIIS STEP HAS LENGTH = 0.038558 RADIUS OF STEP TAKEN= 0.03856 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00013702 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000025 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 74.85% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7728345281 0.0006693111 0.0088500378 C 6.0 0.7726790102 -0.0000642005 -0.0071526339 H 1.0 -1.1545257340 0.3259301271 0.9714325482 H 1.0 -1.1655943858 0.6671580102 -0.7523945977 H 1.0 -1.1620752592 -0.9949336570 -0.1807878227 H 1.0 1.1517291409 -0.9803589401 -0.2780416181 H 1.0 1.1796062116 0.2724861169 0.9608284317 H 1.0 1.1527117517 0.7025134718 -0.7412475694 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9207542 1.5455966 2 STRETCH 3 1 2.0510693 1.0853791 3 BEND 3 1 2 1.9401062 111.1598961 4 STRETCH 4 1 2.0509936 1.0853391 5 BEND 4 1 2 1.9335901 110.7865544 6 TORSION 4 1 2 3 2.0982634 120.2216344 7 STRETCH 5 1 2.0516336 1.0856777 8 BEND 5 1 2 1.9350588 110.8707049 9 TORSION 5 1 2 3 -2.0898269 -119.7382602 10 STRETCH 6 2 2.0510604 1.0853744 11 BEND 6 2 1 1.9307474 110.6236756 12 TORSION 6 2 1 3 2.1636634 123.9687793 13 STRETCH 7 2 2.0500356 1.0848321 14 BEND 7 2 1 1.9452115 111.4524092 15 TORSION 7 2 1 3 0.0534284 3.0612241 16 STRETCH 8 2 2.0501008 1.0848666 17 BEND 8 2 1 1.9358330 110.9150586 18 TORSION 8 2 1 3 -2.0483351 -117.3609543 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5455966 H 1 1.0853791 2 111.1598961 H 1 1.0853391 2 110.7865544 3 120.2216344 0 H 1 1.0856777 2 110.8707049 3 -119.7382602 0 H 2 1.0853744 1 110.6236756 3 123.9687793 0 H 2 1.0848321 1 111.4524092 3 3.0612241 0 H 2 1.0848666 1 110.9150586 3 -117.3609543 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5455966 * 1.0853791 * 1.0853391 * 2 C 1.5455966 * 0.0000000 2.1858681 * 2.1811636 * 3 H 1.0853791 * 2.1858681 * 0.0000000 1.7573102 * 4 H 1.0853391 * 2.1811636 * 1.7573102 * 0.0000000 5 H 1.0856777 * 2.1824730 * 1.7528120 * 1.7576392 * 6 H 2.1791440 * 1.0853744 * 2.9302540 * 2.8825876 * 7 H 2.1891030 * 1.0848321 * 2.3347678 * 2.9310177 * 8 H 2.1824207 * 1.0848666 * 2.8980050 * 2.3186025 * H H H H 1 C 1.0856777 * 2.1791440 * 2.1891030 * 2.1824207 * 2 C 2.1824730 * 1.0853744 * 1.0848321 * 1.0848666 * 3 H 1.7528120 * 2.9302540 * 2.3347678 * 2.8980050 * 4 H 1.7576392 * 2.8825876 * 2.9310177 * 2.3186025 * 5 H 0.0000000 2.3158932 * 2.8970869 * 2.9246676 * 6 H 2.3158932 * 0.0000000 1.7621569 * 1.7454570 * 7 H 2.8970869 * 1.7621569 * 0.0000000 1.7557647 * 8 H 2.9246676 * 1.7454570 * 1.7557647 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 1861.25%, TOTAL = 77.50% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07992788E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 76.80% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301540044 -78.301540044 0.002243466 0.001249386 0.000000000 1.000000000 2 1 0 -78.301564729 -0.000024684 0.001090478 0.000376510 0.000000000 1.000000000 3 2 0 -78.301567166 -0.000002437 0.000065000 0.000033412 0.000000000 1.000000000 4 3 0 -78.301567175 -0.000000010 0.000018026 0.000008717 0.000000000 1.000000000 5 4 0 -78.301567176 -0.000000001 0.000001713 0.000001462 0.000000000 1.000000000 6 5 0 -78.301567176 0.000000000 0.000000533 0.000000180 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3015671761 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 76.13% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 75.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 101.27%, TOTAL = 76.58% NSERCH= 6 ENERGY= -78.3015672 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0004860 0.0003094 -0.0007655 2 C 6.0 -0.0005667 0.0010074 0.0034973 3 H 1.0 0.0003415 -0.0007498 0.0003588 4 H 1.0 0.0012067 0.0004917 -0.0003008 5 H 1.0 0.0005926 -0.0006064 0.0002577 6 H 1.0 -0.0011475 0.0001887 -0.0020240 7 H 1.0 -0.0005333 0.0009446 -0.0002625 8 H 1.0 -0.0003793 -0.0015856 -0.0007610 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5455966 -0.0026315 2 STRETCH 3 1 1.0853791 -0.0000266 3 BEND 3 1 2 111.1598961 -0.0007224 4 STRETCH 4 1 1.0853391 0.0000763 5 BEND 4 1 2 110.7865544 -0.0027127 6 TORSION 4 1 2 3 120.2216344 -0.0003490 7 STRETCH 5 1 1.0856777 0.0002986 8 BEND 5 1 2 110.8707049 -0.0015295 9 TORSION 5 1 2 3 -119.7382602 0.0007183 10 STRETCH 6 2 1.0853744 -0.0000660 11 BEND 6 2 1 110.6236756 -0.0024180 12 TORSION 6 2 1 3 123.9687793 0.0038655 13 STRETCH 7 2 1.0848321 -0.0001969 14 BEND 7 2 1 111.4524092 -0.0010109 15 TORSION 7 2 1 3 3.0612241 -0.0018730 16 STRETCH 8 2 1.0848666 -0.0006448 17 BEND 8 2 1 110.9150586 -0.0003083 18 TORSION 8 2 1 3 -117.3609543 -0.0032036 MAXIMUM GRADIENT = 0.0038655 RMS GRADIENT = 0.0016751 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001396040 PREDICTED ENERGY CHANGE WAS -0.0002054607 RATIO= 0.679 GDIIS STEP HAS LENGTH = 0.017685 RADIUS OF STEP TAKEN= 0.01769 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003647 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000014 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 76.47% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7738039443 0.0007851623 0.0089919275 C 6.0 0.7740242009 -0.0002336953 -0.0085015817 H 1.0 -1.1567003975 0.3244624650 0.9716706105 H 1.0 -1.1733883506 0.6663299457 -0.7492735112 H 1.0 -1.1674807788 -0.9922804953 -0.1826710705 H 1.0 1.1575525873 -0.9816069042 -0.2678889372 H 1.0 1.1797780365 0.2712706236 0.9611083876 H 1.0 1.1576163452 0.7052582189 -0.7387838738 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9251587 1.5479273 2 STRETCH 3 1 2.0511381 1.0854156 3 BEND 3 1 2 1.9422409 111.2822049 4 STRETCH 4 1 2.0506655 1.0851654 5 BEND 4 1 2 1.9398229 111.1436643 6 TORSION 4 1 2 3 2.0988357 120.2544291 7 STRETCH 5 1 2.0509367 1.0853090 8 BEND 5 1 2 1.9391834 111.1070265 9 TORSION 5 1 2 3 -2.0911993 -119.8168911 10 STRETCH 6 2 2.0505655 1.0851125 11 BEND 6 2 1 1.9355507 110.8988858 12 TORSION 6 2 1 3 2.1506038 123.2205206 13 STRETCH 7 2 2.0514579 1.0855848 14 BEND 7 2 1 1.9428000 111.3142381 15 TORSION 7 2 1 3 0.0534284 3.0612241 16 STRETCH 8 2 2.0511791 1.0854372 17 BEND 8 2 1 1.9396557 111.1340852 18 TORSION 8 2 1 3 -2.0447775 -117.1571222 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5479273 H 1 1.0854156 2 111.2822049 H 1 1.0851654 2 111.1436643 3 120.2544291 0 H 1 1.0853090 2 111.1070265 3 -119.8168911 0 H 2 1.0851125 1 110.8988858 3 123.2205206 0 H 2 1.0855848 1 111.3142381 3 3.0612241 0 H 2 1.0854372 1 111.1340852 3 -117.1571222 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5479273 * 1.0854156 * 1.0851654 * 2 C 1.5479273 * 0.0000000 2.1894891 * 2.1875707 * 3 H 1.0854156 * 2.1894891 * 0.0000000 1.7546511 * 4 H 1.0851654 * 2.1875707 * 1.7546511 * 0.0000000 5 H 1.0853090 * 2.1872205 * 1.7511233 * 1.7527298 * 6 H 2.1844668 * 1.0851125 * 2.9322503 * 2.8949460 * 7 H 2.1900161 * 1.0855848 * 2.3371077 * 2.9357912 * 8 H 2.1876552 * 1.0854372 * 2.9028817 * 2.3313533 * H H H H 1 C 1.0853090 * 2.1844668 * 2.1900161 * 2.1876552 * 2 C 2.1872205 * 1.0851125 * 1.0855848 * 1.0854372 * 3 H 1.7511233 * 2.9322503 * 2.3371077 * 2.9028817 * 4 H 1.7527298 * 2.8949460 * 2.9357912 * 2.3313533 * 5 H 0.0000000 2.3266190 * 2.9007614 * 2.9320600 * 6 H 2.3266190 * 0.0000000 1.7551725 * 1.7513583 * 7 H 2.9007614 * 1.7551725 * 0.0000000 1.7545569 * 8 H 2.9320600 * 1.7513583 * 1.7545569 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 76.39% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07836662E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 271.55%, TOTAL = 78.26% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301621360 -78.301621360 0.001623970 0.000680239 0.000000000 1.000000000 2 1 0 -78.301628080 -0.000006720 0.000695579 0.000240152 0.000000000 1.000000000 3 2 0 -78.301628745 -0.000000665 0.000037241 0.000017227 0.000000000 1.000000000 4 3 0 -78.301628748 -0.000000004 0.000015584 0.000004541 0.000000000 1.000000000 5 4 0 -78.301628749 0.000000000 0.000000833 0.000000650 0.000000000 1.000000000 6 5 0 -78.301628749 0.000000000 0.000000160 0.000000080 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016287487 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 77.61% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 77.40% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 245.54%, TOTAL = 79.15% NSERCH= 7 ENERGY= -78.3016287 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002674 0.0003604 -0.0003936 2 C 6.0 0.0002136 0.0002052 0.0007045 3 H 1.0 -0.0002648 -0.0006914 0.0000749 4 H 1.0 0.0001277 -0.0001811 0.0000946 5 H 1.0 -0.0001321 0.0002269 0.0000706 6 H 1.0 -0.0004931 0.0002432 -0.0002463 7 H 1.0 0.0001985 0.0003152 0.0000658 8 H 1.0 0.0000829 -0.0004784 -0.0003705 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5479273 -0.0000001 2 STRETCH 3 1 1.0854156 -0.0000463 3 BEND 3 1 2 111.2822049 0.0006208 4 STRETCH 4 1 1.0851654 -0.0002242 5 BEND 4 1 2 111.1436643 -0.0001010 6 TORSION 4 1 2 3 120.2544291 0.0001401 7 STRETCH 5 1 1.0853090 -0.0001721 8 BEND 5 1 2 111.1070265 0.0004288 9 TORSION 5 1 2 3 -119.8168911 0.0000457 10 STRETCH 6 2 1.0851125 -0.0003353 11 BEND 6 2 1 110.8988858 -0.0008140 12 TORSION 6 2 1 3 123.2205206 0.0005841 13 STRETCH 7 2 1.0855848 0.0002118 14 BEND 7 2 1 111.3142381 0.0002654 15 TORSION 7 2 1 3 3.0612241 -0.0005455 16 STRETCH 8 2 1.0854372 -0.0000323 17 BEND 8 2 1 111.1340852 0.0002178 18 TORSION 8 2 1 3 -117.1571222 -0.0011490 MAXIMUM GRADIENT = 0.0011490 RMS GRADIENT = 0.0004271 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000615727 PREDICTED ENERGY CHANGE WAS -0.0000552421 RATIO= 1.115 GDIIS STEP HAS LENGTH = 0.008438 RADIUS OF STEP TAKEN= 0.00844 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000704 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 78.32% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7741399158 0.0010062633 0.0089220981 C 6.0 0.7739607055 -0.0008629937 -0.0087889887 H 1.0 -1.1540269734 0.3262742430 0.9723326506 H 1.0 -1.1742998414 0.6663402748 -0.7496746278 H 1.0 -1.1671862668 -0.9927492237 -0.1819050733 H 1.0 1.1622558885 -0.9810675837 -0.2671151047 H 1.0 1.1780848062 0.2716197110 0.9610523346 H 1.0 1.1573062132 0.7078767694 -0.7362750212 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9256798 1.5482031 2 STRETCH 3 1 2.0512656 1.0854830 3 BEND 3 1 2 1.9395599 111.1285981 4 STRETCH 4 1 2.0512595 1.0854798 5 BEND 4 1 2 1.9405319 111.1842862 6 TORSION 4 1 2 3 2.0983433 120.2262150 7 STRETCH 5 1 2.0514197 1.0855646 8 BEND 5 1 2 1.9379134 111.0342611 9 TORSION 5 1 2 3 -2.0913273 -119.8242295 10 STRETCH 6 2 2.0512945 1.0854983 11 BEND 6 2 1 1.9406730 111.1923740 12 TORSION 6 2 1 3 2.1508950 123.2372048 13 STRETCH 7 2 2.0511628 1.0854286 14 BEND 7 2 1 1.9409602 111.2088299 15 TORSION 7 2 1 3 0.0534284 3.0612241 16 STRETCH 8 2 2.0514644 1.0855882 17 BEND 8 2 1 1.9390395 111.0987789 18 TORSION 8 2 1 3 -2.0393020 -116.8433982 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5482031 H 1 1.0854830 2 111.1285981 H 1 1.0854798 2 111.1842862 3 120.2262150 0 H 1 1.0855646 2 111.0342611 3 -119.8242295 0 H 2 1.0854983 1 111.1923740 3 123.2372048 0 H 2 1.0854286 1 111.2088299 3 3.0612241 0 H 2 1.0855882 1 111.0987789 3 -116.8433982 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5482031 * 1.0854830 * 1.0854798 * 2 C 1.5482031 * 0.0000000 2.1878654 * 2.1885591 * 3 H 1.0854830 * 2.1878654 * 0.0000000 1.7553817 * 4 H 1.0854798 * 2.1885591 * 1.7553817 * 0.0000000 5 H 1.0855646 * 2.1867462 * 1.7527866 * 1.7535652 * 6 H 2.1886741 * 1.0854983 * 2.9343721 * 2.8993636 * 7 H 2.1888273 * 1.0854286 * 2.3327794 * 2.9353202 * 8 H 2.1875714 * 1.0855882 * 2.8995210 * 2.3320145 * H H H H 1 C 1.0855646 * 2.1886741 * 2.1888273 * 2.1875714 * 2 C 2.1867462 * 1.0854983 * 1.0854286 * 1.0855882 * 3 H 1.7527866 * 2.9343721 * 2.3327794 * 2.8995210 * 4 H 1.7535652 * 2.8993636 * 2.9353202 * 2.3320145 * 5 H 0.0000000 2.3310294 * 2.8991855 * 2.9330394 * 6 H 2.3310294 * 0.0000000 1.7543863 * 1.7529029 * 7 H 2.8991855 * 1.7543863 * 0.0000000 1.7526186 * 8 H 2.9330394 * 1.7529029 * 1.7526186 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 78.23% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07805822E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 77.56% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301633327 -78.301633327 0.000996460 0.000350687 0.000000000 1.000000000 2 1 0 -78.301635566 -0.000002239 0.000464029 0.000121533 0.000000000 1.000000000 3 2 0 -78.301635814 -0.000000248 0.000015972 0.000007106 0.000000000 1.000000000 4 3 0 -78.301635815 -0.000000001 0.000006489 0.000001626 0.000000000 1.000000000 5 4 0 -78.301635815 0.000000000 0.000000388 0.000000181 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016358153 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 246.08%, TOTAL = 79.26% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 79.05% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 78.27% NSERCH= 8 ENERGY= -78.3016358 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002603 0.0008498 -0.0001922 2 C 6.0 -0.0001860 -0.0005890 0.0005164 3 H 1.0 0.0000400 -0.0005016 0.0002394 4 H 1.0 -0.0000380 0.0000107 -0.0000919 5 H 1.0 0.0000618 -0.0000675 -0.0001140 6 H 1.0 0.0001468 -0.0000099 -0.0000191 7 H 1.0 0.0001489 0.0004033 -0.0001870 8 H 1.0 0.0000868 -0.0000958 -0.0001514 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5482031 0.0001951 2 STRETCH 3 1 1.0854830 0.0000482 3 BEND 3 1 2 111.1285981 -0.0001214 4 STRETCH 4 1 1.0854798 0.0000848 5 BEND 4 1 2 111.1842862 0.0000140 6 TORSION 4 1 2 3 120.2262150 0.0001007 7 STRETCH 5 1 1.0855646 0.0000595 8 BEND 5 1 2 111.0342611 -0.0001858 9 TORSION 5 1 2 3 -119.8242295 -0.0001880 10 STRETCH 6 2 1.0854983 0.0000659 11 BEND 6 2 1 111.1923740 0.0002710 12 TORSION 6 2 1 3 123.2372048 0.0000276 13 STRETCH 7 2 1.0854286 -0.0000104 14 BEND 7 2 1 111.2088299 0.0003396 15 TORSION 7 2 1 3 3.0612241 -0.0008385 16 STRETCH 8 2 1.0855882 0.0000696 17 BEND 8 2 1 111.0987789 0.0001399 18 TORSION 8 2 1 3 -116.8433982 -0.0003324 MAXIMUM GRADIENT = 0.0003396 RMS GRADIENT = 0.0001624 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000070665 PREDICTED ENERGY CHANGE WAS -0.0000064626 RATIO= 1.093 GDIIS STEP HAS LENGTH = 0.003533 RADIUS OF STEP TAKEN= 0.00353 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000128 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 78.16% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739345288 0.0009933783 0.0088821899 C 6.0 0.7740057139 -0.0010493150 -0.0089031970 H 1.0 -1.1540575063 0.3267626610 0.9719287909 H 1.0 -1.1743057777 0.6661157612 -0.7496226532 H 1.0 -1.1680464716 -0.9925075542 -0.1806065868 H 1.0 1.1622594202 -0.9810311562 -0.2676811207 H 1.0 1.1766424711 0.2720912580 0.9613701703 H 1.0 1.1566602749 0.7092351366 -0.7351384037 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9253787 1.5480438 2 STRETCH 3 1 2.0510954 1.0853930 3 BEND 3 1 2 1.9399041 111.1483179 4 STRETCH 4 1 2.0510403 1.0853638 5 BEND 4 1 2 1.9408195 111.2007644 6 TORSION 4 1 2 3 2.0979385 120.2030194 7 STRETCH 5 1 2.0512664 1.0854835 8 BEND 5 1 2 1.9388900 111.0902141 9 TORSION 5 1 2 3 -2.0906509 -119.7854754 10 STRETCH 6 2 2.0510898 1.0853900 11 BEND 6 2 1 1.9407965 111.1994490 12 TORSION 6 2 1 3 2.1519252 123.2962341 13 STRETCH 7 2 2.0511604 1.0854274 14 BEND 7 2 1 1.9394080 111.1198958 15 TORSION 7 2 1 3 0.0534284 3.0612241 16 STRETCH 8 2 2.0513289 1.0855165 17 BEND 8 2 1 1.9383232 111.0577402 18 TORSION 8 2 1 3 -2.0367609 -116.6978012 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5480438 H 1 1.0853930 2 111.1483179 H 1 1.0853638 2 111.2007644 3 120.2030194 0 H 1 1.0854835 2 111.0902141 3 -119.7854754 0 H 2 1.0853900 1 111.1994490 3 123.2962341 0 H 2 1.0854274 1 111.1198958 3 3.0612241 0 H 2 1.0855165 1 111.0577402 3 -116.6978012 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5480438 * 1.0853930 * 1.0853638 * 2 C 1.5480438 * 0.0000000 2.1879031 * 2.1885365 * 3 H 1.0853930 * 2.1879031 * 0.0000000 1.7547963 * 4 H 1.0853638 * 2.1885365 * 1.7547963 * 0.0000000 5 H 1.0854835 * 2.1872444 * 1.7518583 * 1.7535250 * 6 H 2.1885398 * 1.0853900 * 2.9346689 * 2.8991201 * 7 H 2.1875736 * 1.0854274 * 2.3313650 * 2.9342306 * 8 H 2.1868629 * 1.0855165 * 2.8982374 * 2.3314098 * H H H H 1 C 1.0854835 * 2.1885398 * 2.1875736 * 2.1868629 * 2 C 2.1872444 * 1.0853900 * 1.0854274 * 1.0855165 * 3 H 1.7518583 * 2.9346689 * 2.3313650 * 2.8982374 * 4 H 1.7535250 * 2.8991201 * 2.9342306 * 2.3314098 * 5 H 0.0000000 2.3319604 * 2.8984284 * 2.9338874 * 6 H 2.3319604 * 0.0000000 1.7553033 * 1.7537240 * 7 H 2.8984284 * 1.7553033 * 0.0000000 1.7520375 * 8 H 2.9338874 * 1.7537240 * 1.7520375 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 78.08% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07823182E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 189.05%, TOTAL = 79.50% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301636107 -78.301636107 0.000326092 0.000150998 0.000000000 1.000000000 2 1 0 -78.301636496 -0.000000388 0.000145417 0.000050569 0.000000000 1.000000000 3 2 0 -78.301636537 -0.000000041 0.000007480 0.000004253 0.000000000 1.000000000 4 3 0 -78.301636537 0.000000000 0.000003031 0.000000814 0.000000000 1.000000000 5 4 0 -78.301636537 0.000000000 0.000000137 0.000000076 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016365373 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 79.08% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 78.88% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 249.48%, TOTAL = 80.50% NSERCH= 9 ENERGY= -78.3016365 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000488 0.0008848 -0.0002771 2 C 6.0 0.0001074 -0.0009664 0.0002690 3 H 1.0 -0.0000402 -0.0005915 0.0001261 4 H 1.0 -0.0000309 -0.0000008 0.0000453 5 H 1.0 -0.0000304 0.0000325 0.0000250 6 H 1.0 0.0000031 -0.0000110 -0.0000158 7 H 1.0 -0.0000337 0.0006227 -0.0001754 8 H 1.0 -0.0000240 0.0000297 0.0000030 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5480438 0.0000523 2 STRETCH 3 1 1.0853930 -0.0000516 3 BEND 3 1 2 111.1483179 0.0001309 4 STRETCH 4 1 1.0853638 -0.0000207 5 BEND 4 1 2 111.2007644 0.0000856 6 TORSION 4 1 2 3 120.2030194 -0.0000553 7 STRETCH 5 1 1.0854835 -0.0000231 8 BEND 5 1 2 111.0902141 0.0000859 9 TORSION 5 1 2 3 -119.7854754 0.0000344 10 STRETCH 6 2 1.0853900 0.0000148 11 BEND 6 2 1 111.1994490 -0.0000045 12 TORSION 6 2 1 3 123.2962341 0.0000240 13 STRETCH 7 2 1.0854274 -0.0000126 14 BEND 7 2 1 111.1198958 -0.0000615 15 TORSION 7 2 1 3 3.0612241 -0.0012380 16 STRETCH 8 2 1.0855165 0.0000090 17 BEND 8 2 1 111.0577402 -0.0000601 18 TORSION 8 2 1 3 -116.6978012 0.0000442 MAXIMUM GRADIENT = 0.0001309 RMS GRADIENT = 0.0000542 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000007220 PREDICTED ENERGY CHANGE WAS -0.0000009454 RATIO= 0.764 GDIIS STEP HAS LENGTH = 0.000862 RADIUS OF STEP TAKEN= 0.00086 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.41% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739449847 0.0009837561 0.0088890970 C 6.0 0.7739425405 -0.0009974537 -0.0089029280 H 1.0 -1.1537824395 0.3266552627 0.9721425223 H 1.0 -1.1741190142 0.6661358797 -0.7497114367 H 1.0 -1.1678077383 -0.9925794393 -0.1808679981 H 1.0 1.1620681929 -0.9810514632 -0.2674767395 H 1.0 1.1768135933 0.2720001038 0.9613367083 H 1.0 1.1568565083 0.7090028284 -0.7352583031 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9252791 1.5479910 2 STRETCH 3 1 2.0511979 1.0854472 3 BEND 3 1 2 1.9395967 111.1307039 4 STRETCH 4 1 2.0510637 1.0853761 5 BEND 4 1 2 1.9405895 111.1875904 6 TORSION 4 1 2 3 2.0981090 120.2127907 7 STRETCH 5 1 2.0512918 1.0854969 8 BEND 5 1 2 1.9386741 111.0778459 9 TORSION 5 1 2 3 -2.0907585 -119.7916362 10 STRETCH 6 2 2.0510344 1.0853607 11 BEND 6 2 1 1.9406410 111.1905382 12 TORSION 6 2 1 3 2.1515652 123.2756040 13 STRETCH 7 2 2.0511997 1.0854482 14 BEND 7 2 1 1.9396388 111.1331177 15 TORSION 7 2 1 3 0.0534284 3.0612241 16 STRETCH 8 2 2.0513024 1.0855025 17 BEND 8 2 1 1.9386172 111.0745819 18 TORSION 8 2 1 3 -2.0371940 -116.7226176 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5479910 H 1 1.0854472 2 111.1307039 H 1 1.0853761 2 111.1875904 3 120.2127907 0 H 1 1.0854969 2 111.0778459 3 -119.7916362 0 H 2 1.0853607 1 111.1905382 3 123.2756040 0 H 2 1.0854482 1 111.1331177 3 3.0612241 0 H 2 1.0855025 1 111.0745819 3 -116.7226176 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5479910 * 1.0854472 * 1.0853761 * 2 C 1.5479910 * 0.0000000 2.1876769 * 2.1883345 * 3 H 1.0854472 * 2.1876769 * 0.0000000 1.7551187 * 4 H 1.0853761 * 2.1883345 * 1.7551187 * 0.0000000 5 H 1.0854969 * 2.1870530 * 1.7521444 * 1.7535562 * 6 H 2.1883597 * 1.0853607 * 2.9342660 * 2.8988872 * 7 H 2.1877078 * 1.0854482 * 2.3312619 * 2.9342653 * 8 H 2.1870164 * 1.0855025 * 2.8983546 * 2.3314145 * H H H H 1 C 1.0854969 * 2.1883597 * 2.1877078 * 2.1870164 * 2 C 2.1870530 * 1.0853607 * 1.0854482 * 1.0855025 * 3 H 1.7521444 * 2.9342660 * 2.3312619 * 2.8983546 * 4 H 1.7535562 * 2.8988872 * 2.9342653 * 2.3314145 * 5 H 0.0000000 2.3315136 * 2.8984551 * 2.9337339 * 6 H 2.3315136 * 0.0000000 1.7550892 * 1.7536049 * 7 H 2.8984551 * 1.7550892 * 0.0000000 1.7520857 * 8 H 2.9337339 * 1.7536049 * 1.7520857 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.33% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07825146E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 79.73% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301636594 -78.301636594 0.000072103 0.000031553 0.000000000 1.000000000 2 1 0 -78.301636612 -0.000000018 0.000031411 0.000010113 0.000000000 1.000000000 3 2 0 -78.301636613 -0.000000002 0.000001277 0.000001295 0.000000000 1.000000000 4 3 0 -78.301636613 0.000000000 0.000000538 0.000000220 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016366134 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 79.39% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 79.20% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 254.56%, TOTAL = 80.79% NSERCH= 10 ENERGY= -78.3016366 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000066 0.0008548 -0.0002851 2 C 6.0 0.0000025 -0.0008950 0.0002416 3 H 1.0 0.0000072 -0.0005704 0.0002032 4 H 1.0 0.0000070 -0.0000081 -0.0000012 5 H 1.0 -0.0000021 0.0000093 -0.0000090 6 H 1.0 -0.0000102 0.0000159 0.0000070 7 H 1.0 0.0000033 0.0005903 -0.0001607 8 H 1.0 -0.0000011 0.0000031 0.0000042 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5479910 -0.0000062 2 STRETCH 3 1 1.0854472 0.0000066 3 BEND 3 1 2 111.1307039 -0.0000176 4 STRETCH 4 1 1.0853761 -0.0000067 5 BEND 4 1 2 111.1875904 -0.0000100 6 TORSION 4 1 2 3 120.2127907 0.0000130 7 STRETCH 5 1 1.0854969 -0.0000062 8 BEND 5 1 2 111.0778459 0.0000093 9 TORSION 5 1 2 3 -119.7916362 -0.0000203 10 STRETCH 6 2 1.0853607 -0.0000197 11 BEND 6 2 1 111.1905382 -0.0000070 12 TORSION 6 2 1 3 123.2756040 -0.0000050 13 STRETCH 7 2 1.0854482 0.0000060 14 BEND 7 2 1 111.1331177 0.0000049 15 TORSION 7 2 1 3 3.0612241 -0.0011705 16 STRETCH 8 2 1.0855025 -0.0000012 17 BEND 8 2 1 111.0745819 -0.0000017 18 TORSION 8 2 1 3 -116.7226176 0.0000098 MAXIMUM GRADIENT = 0.0000203 RMS GRADIENT = 0.0000102 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739449847 0.0009837561 0.0088890970 C 6.0 0.7739425405 -0.0009974537 -0.0089029280 H 1.0 -1.1537824395 0.3266552627 0.9721425223 H 1.0 -1.1741190142 0.6661358797 -0.7497114367 H 1.0 -1.1678077383 -0.9925794393 -0.1808679981 H 1.0 1.1620681929 -0.9810514632 -0.2674767395 H 1.0 1.1768135933 0.2720001038 0.9613367083 H 1.0 1.1568565083 0.7090028284 -0.7352583031 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9252791 1.5479910 2 STRETCH 3 1 2.0511979 1.0854472 3 BEND 3 1 2 1.9395967 111.1307039 4 STRETCH 4 1 2.0510637 1.0853761 5 BEND 4 1 2 1.9405895 111.1875904 6 TORSION 4 1 2 3 2.0981090 120.2127907 7 STRETCH 5 1 2.0512918 1.0854969 8 BEND 5 1 2 1.9386741 111.0778459 9 TORSION 5 1 2 3 -2.0907585 -119.7916362 10 STRETCH 6 2 2.0510344 1.0853607 11 BEND 6 2 1 1.9406410 111.1905382 12 TORSION 6 2 1 3 2.1515652 123.2756040 13 STRETCH 7 2 2.0511997 1.0854482 14 BEND 7 2 1 1.9396388 111.1331177 15 TORSION 7 2 1 3 0.0534284 3.0612241 16 STRETCH 8 2 2.0513024 1.0855025 17 BEND 8 2 1 1.9386172 111.0745819 18 TORSION 8 2 1 3 -2.0371940 -116.7226176 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5479910 H 1 1.0854472 2 111.1307039 H 1 1.0853761 2 111.1875904 3 120.2127907 0 H 1 1.0854969 2 111.0778459 3 -119.7916362 0 H 2 1.0853607 1 111.1905382 3 123.2756040 0 H 2 1.0854482 1 111.1331177 3 3.0612241 0 H 2 1.0855025 1 111.0745819 3 -116.7226176 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5479910 * 1.0854472 * 1.0853761 * 2 C 1.5479910 * 0.0000000 2.1876769 * 2.1883345 * 3 H 1.0854472 * 2.1876769 * 0.0000000 1.7551187 * 4 H 1.0853761 * 2.1883345 * 1.7551187 * 0.0000000 5 H 1.0854969 * 2.1870530 * 1.7521444 * 1.7535562 * 6 H 2.1883597 * 1.0853607 * 2.9342660 * 2.8988872 * 7 H 2.1877078 * 1.0854482 * 2.3312619 * 2.9342653 * 8 H 2.1870164 * 1.0855025 * 2.8983546 * 2.3314145 * H H H H 1 C 1.0854969 * 2.1883597 * 2.1877078 * 2.1870164 * 2 C 2.1870530 * 1.0853607 * 1.0854482 * 1.0855025 * 3 H 1.7521444 * 2.9342660 * 2.3312619 * 2.8983546 * 4 H 1.7535562 * 2.8988872 * 2.9342653 * 2.3314145 * 5 H 0.0000000 2.3315136 * 2.8984551 * 2.9337339 * 6 H 2.3315136 * 0.0000000 1.7550892 * 1.7536049 * 7 H 2.8984551 * 1.7550892 * 0.0000000 1.7520857 * 8 H 2.9337339 * 1.7536049 * 1.7520857 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1456550330 ELECTRONIC ENERGY = -120.4472916464 TOTAL ENERGY = -78.3016366134 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0342 -11.0339 -0.9777 -0.8138 -0.5705 A A A A A 1 C 1 S -0.702835 0.700000 0.165278 0.145607 0.000010 2 C 1 S -0.030697 0.022677 -0.455143 -0.436740 -0.000032 3 C 1 X -0.002494 -0.003372 -0.055041 0.147973 -0.004450 4 C 1 Y 0.000014 -0.000006 0.000250 0.000173 -0.145906 5 C 1 Z 0.000025 0.000042 0.000574 -0.001812 -0.371354 6 C 2 S 0.699270 0.703561 0.165279 -0.145606 -0.000018 7 C 2 S 0.030581 0.022833 -0.455144 0.436736 0.000060 8 C 2 X -0.002511 0.003360 0.055039 0.147978 -0.004400 9 C 2 Y 0.000015 0.000007 -0.000257 0.000177 -0.147586 10 C 2 Z 0.000026 -0.000042 -0.000581 -0.001807 -0.371014 11 H 3 S 0.005066 -0.004879 -0.112660 -0.168763 -0.314314 12 H 4 S 0.005065 -0.004878 -0.112645 -0.168750 0.144873 13 H 5 S 0.005066 -0.004881 -0.112674 -0.168798 0.169442 14 H 6 S -0.005040 -0.004904 -0.112646 0.168754 0.185778 15 H 7 S -0.005041 -0.004905 -0.112659 0.168767 -0.313090 16 H 8 S -0.005041 -0.004906 -0.112675 0.168791 0.127321 6 7 8 9 10 -0.5705 -0.4709 -0.4586 -0.4586 0.6340 A A A A A 1 C 1 S -0.000148 0.022692 -0.000028 0.000309 0.001506 2 C 1 S 0.000500 -0.096590 0.000117 -0.001288 -0.008813 3 C 1 X -0.001584 -0.539683 0.004799 -0.002689 -0.002809 4 C 1 Y 0.370853 0.003420 0.166361 -0.375646 -0.574305 5 C 1 Z -0.148092 0.005237 0.375074 0.163787 0.425766 6 C 2 S 0.000150 0.022695 -0.000027 0.000308 -0.001510 7 C 2 S -0.000508 -0.096600 0.000107 -0.001282 0.008843 8 C 2 X -0.001591 0.539682 -0.004789 0.002664 -0.002893 9 C 2 Y 0.371591 -0.003364 -0.162324 0.375726 -0.584907 10 C 2 Z -0.145390 -0.005198 -0.376244 -0.164987 0.416196 11 H 3 S -0.016245 0.143420 0.387395 0.032623 -0.210654 12 H 4 S 0.280477 0.146237 -0.164915 -0.349853 0.690248 13 H 5 S -0.264254 0.140704 -0.222722 0.320866 -0.475719 14 H 6 S -0.255253 0.146082 0.238711 -0.304362 -0.455860 15 H 7 S -0.031690 0.143690 -0.384888 -0.054342 -0.244741 16 H 8 S 0.286947 0.140584 0.145903 0.362358 0.696692 11 12 13 14 15 0.6340 0.6789 0.7360 0.7895 0.8120 A A A A A 1 C 1 S -0.000525 0.106707 0.149359 0.172903 0.000634 2 C 1 S 0.003080 -0.614029 -0.968119 -1.106550 -0.004116 3 C 1 X 0.009337 -0.963990 0.445106 0.264803 -0.001750 4 C 1 Y 0.430682 0.007328 -0.003181 0.003168 0.778143 5 C 1 Z 0.574313 0.009107 -0.004251 -0.003822 -0.354420 6 C 2 S 0.000481 -0.106726 0.149316 -0.172929 0.000667 7 C 2 S -0.002821 0.614148 -0.967856 1.106722 -0.004322 8 C 2 X 0.009517 -0.963934 -0.445186 0.264884 0.001650 9 C 2 Y 0.411168 0.007174 0.003281 0.002872 -0.785822 10 C 2 Z 0.584819 0.009126 0.004492 -0.004291 0.333922 11 H 3 S -0.675253 -0.032619 0.521135 0.548888 0.073449 12 H 4 S 0.149407 -0.038248 0.524004 0.547400 -0.639213 13 H 5 S 0.524241 -0.026678 0.518273 0.551374 0.572967 14 H 6 S 0.539344 0.037996 0.524045 -0.547598 -0.556155 15 H 7 S -0.663700 0.032750 0.520908 -0.549019 -0.086902 16 H 8 S 0.125517 0.026612 0.518193 -0.551320 0.650428 16 0.8121 A 1 C 1 S -0.000016 2 C 1 S 0.000120 3 C 1 X -0.009602 4 C 1 Y -0.348678 5 C 1 Z -0.779396 6 C 2 S -0.000162 7 C 2 S 0.001039 8 C 2 X 0.009647 9 C 2 Y 0.339728 10 C 2 Z 0.784686 11 H 3 S 0.699132 12 H 4 S -0.292845 13 H 5 S -0.406668 14 H 6 S 0.430023 15 H 7 S -0.697606 16 H 8 S 0.265972 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1169751995 TWO ELECTRON ENERGY = 67.6696835531 NUCLEAR REPULSION ENERGY = 42.1456550330 ------------------ TOTAL ENERGY = -78.3016366134 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6696835531 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.7942679051 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1456550330 ------------------ TOTAL POTENTIAL ENERGY = -155.9789293190 TOTAL KINETIC ENERGY = 77.6772927056 VIRIAL RATIO (V/T) = 2.0080376631 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.006485 0.996495 0.718463 0.577570 0.555509 2 0.996302 1.006678 0.718467 0.577569 0.556302 3 -0.000467 -0.000526 0.093845 0.140797 0.295195 4 -0.000467 -0.000526 0.093791 0.140749 0.062667 5 -0.000467 -0.000526 0.093898 0.140883 0.085845 6 -0.000462 -0.000531 0.093792 0.140756 0.103070 7 -0.000462 -0.000531 0.093845 0.140805 0.292931 8 -0.000462 -0.000531 0.093901 0.140871 0.048482 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.556325 0.837172 0.465249 0.463966 2 0.555516 0.837169 0.463955 0.465279 3 0.000799 0.054241 0.354521 0.002514 4 0.235071 0.056299 0.064308 0.288948 5 0.208608 0.052291 0.117118 0.243356 6 0.194704 0.056184 0.134675 0.218649 7 0.002981 0.054438 0.349941 0.006974 8 0.245996 0.052206 0.050232 0.310313 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18257 1.01236 3 C 1 X 0.96163 0.99727 4 C 1 Y 1.02064 1.04592 5 C 1 Z 1.02038 1.04562 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18257 1.01236 8 C 2 X 0.96163 0.99727 9 C 2 Y 1.02041 1.04565 10 C 2 Z 1.02061 1.04589 11 H 3 S 0.94092 0.97117 12 H 4 S 0.94084 0.97111 13 H 5 S 0.94101 0.97124 14 H 6 S 0.94084 0.97111 15 H 7 S 0.94092 0.97117 16 H 8 S 0.94101 0.97124 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7229959 2 0.3584628 4.7229993 3 0.3853186 -0.0200598 0.6239768 4 0.3854195 -0.0200354 -0.0222308 0.6236993 5 0.3852134 -0.0200827 -0.0223919 -0.0223167 0.6242715 6 -0.0200342 0.3854235 0.0014028 0.0012636 -0.0063601 7 -0.0200575 0.3853165 -0.0063630 0.0014028 0.0012658 8 -0.0200850 0.3852123 0.0012660 -0.0063618 0.0014061 6 7 8 6 0.6236865 7 -0.0222326 0.6239854 8 -0.0223130 -0.0223956 0.6242785 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.177234 -0.177234 6.086480 -0.086480 2 C 6.177236 -0.177236 6.086482 -0.086482 3 H 0.940919 0.059081 0.971170 0.028830 4 H 0.940841 0.059159 0.971112 0.028888 5 H 0.941005 0.058995 0.971237 0.028763 6 H 0.940836 0.059164 0.971110 0.028890 7 H 0.940922 0.059078 0.971172 0.028828 8 H 0.941007 0.058993 0.971238 0.028762 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.548 1.003 1 3 1.085 0.986 1 4 1.085 0.986 1 5 1.085 0.986 2 6 1.085 0.986 2 7 1.085 0.986 2 8 1.086 0.986 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.996 0.996 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000036 0.000059 0.000069 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.58% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.54% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3016366134 -6.615473910E-06 8.548322391E-04-2.851060532E-04 2.534761924E-06-8.950317418E-04 2.416187446E-04 7.239110635E-06-5.703761324E-04 2.031625706E-04 6.967578909E-06 -8.066453395E-06-1.156594641E-06-2.105364042E-06 9.294383831E-06-8.956714390E-06 -1.020049339E-05 1.594281907E-05 6.958631993E-06 3.319333845E-06 5.903149084E-04 -1.607305657E-04-1.139453570E-06 3.089977179E-06 4.209980787E-06 -3.585771555E-07 3.642106195E-05 5.877253171E-05 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.48% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -56.94552 COORD 2= 0.00000 HAS ENERGY VALUE -78.3016366134 C -0.7739449847 0.0009837561 0.0088890970 C 0.7739425405 -0.0009974537 -0.0089029280 H -1.1537824395 0.3266552627 0.9721425223 H -1.1741190142 0.6661358797 -0.7497114367 H -1.1678077383 -0.9925794393 -0.1808679981 H 1.1620681929 -0.9810514632 -0.2674767395 H 1.1768135933 0.2720001038 0.9613367083 H 1.1568565083 0.7090028284 -0.7352583031 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.12045706 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00922604 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00017469 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.1068569 6.1224480 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7664703416 0.0012238532 -0.0007517908 C 6.0 0.7637568976 -0.0641578257 0.0061662097 H 1.0 -1.1415595437 0.6583090720 0.8174202520 H 1.0 -1.1442343907 0.4077288136 -0.9671724201 H 1.0 -1.2099921823 -1.0110556971 0.1419951825 H 1.0 1.1388291558 -0.7216092920 -0.8117193302 H 1.0 1.1819867374 0.4678495083 0.8915885891 H 1.0 1.2072787382 0.9481217247 -0.1365807636 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.1068569 6.1224480 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 6.1224480 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.28% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04798974E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9098 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 79.71% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.112454951 -78.112454951 0.123822035 0.090073724 0.000000000 1.000000000 2 1 0 -78.171196414 -0.058741463 0.079665778 0.033125209 0.000000000 1.000000000 3 2 0 -78.181373100 -0.010176685 0.008641580 0.003163175 0.000000000 1.000000000 4 3 0 -78.181595291 -0.000222191 0.006308240 0.001476722 0.000000000 1.000000000 5 4 0 -78.181646780 -0.000051490 0.000986294 0.000273996 0.000000000 1.000000000 6 5 0 -78.181648036 -0.000001255 0.000397689 0.000094015 0.000000000 1.000000000 7 6 0 -78.181648202 -0.000000167 0.000041282 0.000017933 0.000000000 1.000000000 8 7 0 -78.181648206 -0.000000004 0.000015286 0.000005492 0.000000000 1.000000000 9 8 0 -78.181648207 0.000000000 0.000001685 0.000000538 0.000000000 1.000000000 10 9 0 -78.181648207 0.000000000 0.000000579 0.000000188 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1816482069 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 229.90%, TOTAL = 81.18% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.20% NSERCH= 0 ENERGY= -78.1816482 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0226281 -0.0050437 -0.0004718 2 C 6.0 -0.0153431 -0.0991053 0.0061155 3 H 1.0 -0.0069065 0.0142503 0.0178135 4 H 1.0 -0.0048739 0.0097377 -0.0194081 5 H 1.0 -0.0092718 -0.0210796 0.0022795 6 H 1.0 -0.0158587 -0.0030283 -0.0506833 7 H 1.0 -0.0047208 0.1205986 -0.0647538 8 H 1.0 0.0343466 -0.0163298 0.1091085 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0016666 2 STRETCH 3 1 1.1143870 0.0238057 3 BEND 3 1 2 110.9854990 -0.0024756 4 STRETCH 4 1 1.1144150 0.0220349 5 BEND 4 1 2 110.9869450 -0.0056822 6 TORSION 4 1 2 3 119.9932530 -0.0030691 7 STRETCH 5 1 1.1143600 0.0231308 8 BEND 5 1 2 110.9948120 0.0001482 9 TORSION 5 1 2 3 -120.0061940 -0.0013495 10 STRETCH 6 2 1.1143870 0.0336472 11 BEND 6 2 1 110.9854990 -0.0631398 12 TORSION 6 2 1 3 179.9743770 0.0555565 13 STRETCH 7 2 1.1144150 0.0043525 14 BEND 7 2 1 110.9869450 -0.0264258 15 TORSION 7 2 1 3 6.1224480 -0.2680359 16 STRETCH 8 2 1.1143600 -0.0151403 17 BEND 8 2 1 110.9948120 0.0923192 18 TORSION 8 2 1 3 -59.9938060 0.2080643 MAXIMUM GRADIENT = 0.2080643 RMS GRADIENT = 0.0589751 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.018285 TRIM/QA LAMBDA FOR NON-TS MODES = -0.58680278 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01144024 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00005859 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.09% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665342735 0.0064267163 -0.0009611312 C 6.0 0.7641934199 -0.0665691622 0.0163202870 H 1.0 -1.1448992511 0.6121710508 0.8365035817 H 1.0 -1.1367825387 0.4566877033 -0.9358012271 H 1.0 -1.2101338311 -0.9977110025 0.0836479397 H 1.0 1.2134927657 -0.7070394849 -0.7497694797 H 1.0 1.2089541185 0.4057764826 0.9193192602 H 1.0 1.0972408798 0.9462211511 -0.3367788479 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8961274 1.5325646 2 STRETCH 3 1 2.0799296 1.1006514 3 BEND 3 1 2 1.9401212 111.1607566 4 STRETCH 4 1 2.0819129 1.1017008 5 BEND 4 1 2 1.9441083 111.3892030 6 TORSION 4 1 2 3 2.0979450 120.2033964 7 STRETCH 5 1 2.0806149 1.1010140 8 BEND 5 1 2 1.9370418 110.9843209 9 TORSION 5 1 2 3 -2.0928905 -119.9137952 10 STRETCH 6 2 2.0691989 1.0949729 11 BEND 6 2 1 2.0150761 115.4553581 12 TORSION 6 2 1 3 3.0747540 176.1704297 13 STRETCH 7 2 2.1011933 1.1119036 14 BEND 7 2 1 1.9697386 112.8577096 15 TORSION 7 2 1 3 0.1068569 6.1224480 16 STRETCH 8 2 2.1223432 1.1230956 17 BEND 8 2 1 1.8231581 104.4592654 18 TORSION 8 2 1 3 -1.2957315 -74.2399440 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5325646 H 1 1.1006514 2 111.1607566 H 1 1.1017008 2 111.3892030 3 120.2033964 0 H 1 1.1010140 2 110.9843209 3 -119.9137952 0 H 2 1.0949729 1 115.4553581 3 176.1704297 0 H 2 1.1119036 1 112.8577096 3 6.1224480 0 H 2 1.1230956 1 104.4592654 3 -74.2399440 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5325646 * 1.1006514 * 1.1017008 * 2 C 1.5325646 * 0.0000000 2.1858691 * 2.1895303 * 3 H 1.1006514 * 2.1858691 * 0.0000000 1.7791305 * 4 H 1.1017008 * 2.1895303 * 1.7791305 * 0.0000000 5 H 1.1010140 * 2.1839245 * 1.7784171 * 1.7776199 * 6 H 2.2338879 * 1.0949729 * 3.1334632 2.6291943 * 7 H 2.2156152 * 1.1119036 * 2.3643356 * 2.9910775 * 8 H 2.1141535 * 1.1230956 * 2.5525230 * 2.3641767 * H H H H 1 C 1.1010140 * 2.2338879 * 2.2156152 * 2.1141535 * 2 C 2.1839245 * 1.0949729 * 1.1119036 * 1.1230956 * 3 H 1.7784171 * 3.1334632 2.3643356 * 2.5525230 * 4 H 1.7776199 * 2.6291943 * 2.9910775 * 2.3641767 * 5 H 0.0000000 2.5793488 * 2.9189228 * 3.0462451 6 H 2.5793488 * 0.0000000 2.0060501 * 1.7080241 * 7 H 2.9189228 * 2.0060501 * 0.0000000 1.3719850 * 8 H 3.0462451 1.7080241 * 1.3719850 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.01% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06166182E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9101 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 287.98%, TOTAL = 81.61% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.234909490 -78.234909490 0.048745500 0.013698708 0.000000000 1.000000000 2 1 0 -78.238694500 -0.003785010 0.023932334 0.004580108 0.000000000 1.000000000 3 2 0 -78.239150427 -0.000455927 0.000580296 0.000355579 0.000000000 1.000000000 4 3 0 -78.239151836 -0.000001409 0.000216475 0.000117860 0.000000000 1.000000000 5 4 0 -78.239151962 -0.000000126 0.000026211 0.000010358 0.000000000 1.000000000 6 5 0 -78.239151964 -0.000000001 0.000006474 0.000002114 0.000000000 1.000000000 7 6 0 -78.239151964 0.000000000 0.000000889 0.000000279 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2391519638 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 81.07% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.88% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 248.97%, TOTAL = 82.34% NSERCH= 1 ENERGY= -78.2391520 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0185948 0.0140582 -0.0040015 2 C 6.0 -0.0235073 -0.1352107 0.0205561 3 H 1.0 -0.0055665 0.0067519 0.0098352 4 H 1.0 -0.0050217 0.0067213 -0.0102881 5 H 1.0 -0.0028616 -0.0115767 -0.0002250 6 H 1.0 -0.0063134 0.0157836 -0.0368443 7 H 1.0 -0.0007276 0.0879159 -0.0256751 8 H 1.0 0.0254034 0.0155566 0.0466427 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5325646 -0.0043262 2 STRETCH 3 1 1.1006514 0.0131129 3 BEND 3 1 2 111.1607566 0.0023126 4 STRETCH 4 1 1.1017008 0.0131645 5 BEND 4 1 2 111.3892030 0.0014549 6 TORSION 4 1 2 3 120.2033964 -0.0030316 7 STRETCH 5 1 1.1010140 0.0116937 8 BEND 5 1 2 110.9843209 -0.0041857 9 TORSION 5 1 2 3 -119.9137952 -0.0023543 10 STRETCH 6 2 1.0949729 0.0139551 11 BEND 6 2 1 115.4553581 -0.0308713 12 TORSION 6 2 1 3 176.1704297 0.0655019 13 STRETCH 7 2 1.1119036 0.0162050 14 BEND 7 2 1 112.8577096 -0.0262194 15 TORSION 7 2 1 3 6.1224480 -0.1728601 16 STRETCH 8 2 1.1230956 0.0068975 17 BEND 8 2 1 104.4592654 0.0513655 18 TORSION 8 2 1 3 -74.2399440 0.1012979 MAXIMUM GRADIENT = 0.1012979 RMS GRADIENT = 0.0332299 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0575037569 PREDICTED ENERGY CHANGE WAS -0.0639264854 RATIO= 0.900 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.616600 TRIM/QA LAMBDA FOR NON-TS MODES = -0.09393808 TRIM/QA STEP HAS LENGTH = 0.424264 RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01488260 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006412 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.22% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7712586080 0.0094059794 -0.0031181583 C 6.0 0.7683945380 -0.0517851320 0.0200482291 H 1.0 -1.1370956820 0.5292666135 0.8741319516 H 1.0 -1.1143805643 0.5213931948 -0.8940077200 H 1.0 -1.2251827679 -0.9778849773 -0.0012036182 H 1.0 1.2839453353 -0.7835732517 -0.5862709265 H 1.0 1.2936468505 0.3048590359 0.8895760993 H 1.0 0.9331688203 0.9105407884 -0.4838091752 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9121488 1.5410428 2 STRETCH 3 1 2.0472456 1.0833557 3 BEND 3 1 2 1.9222526 110.1369636 4 STRETCH 4 1 2.0471481 1.0833041 5 BEND 4 1 2 1.9257854 110.3393778 6 TORSION 4 1 2 3 2.1097710 120.8809735 7 STRETCH 5 1 2.0534587 1.0866436 8 BEND 5 1 2 1.9619446 112.4111457 9 TORSION 5 1 2 3 -2.0821568 -119.2987983 10 STRETCH 6 2 2.0431159 1.0811704 11 BEND 6 2 1 2.0884708 119.6605631 12 TORSION 6 2 1 3 2.8031147 160.6066407 13 STRETCH 7 2 2.0345636 1.0766447 14 BEND 7 2 1 2.0787704 119.1047710 15 TORSION 7 2 1 3 0.1068569 6.1224480 16 STRETCH 8 2 2.0762011 1.0986783 17 BEND 8 2 1 1.6791743 96.2096018 18 TORSION 8 2 1 3 -1.5327038 -87.8174573 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5410428 H 1 1.0833557 2 110.1369636 H 1 1.0833041 2 110.3393778 3 120.8809735 0 H 1 1.0866436 2 112.4111457 3 -119.2987983 0 H 2 1.0811704 1 119.6605631 3 160.6066407 0 H 2 1.0766447 1 119.1047710 3 6.1224480 0 H 2 1.0986783 1 96.2096018 3 -87.8174573 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5410428 * 1.0833557 * 1.0833041 * 2 C 1.5410428 * 0.0000000 2.1674808 * 2.1699940 * 3 H 1.0833557 * 2.1674808 * 0.0000000 1.7683031 * 4 H 1.0833041 * 2.1699940 * 1.7683031 * 0.0000000 5 H 1.0866436 * 2.1982864 * 1.7451297 * 1.7484883 * 6 H 2.2787599 * 1.0811704 * 3.1173329 2.7476547 * 7 H 2.2689271 * 1.0766447 * 2.4411281 * 3.0044391 8 H 1.9870029 * 1.0986783 * 2.5050687 * 2.1241839 * H H H H 1 C 1.0866436 * 2.2787599 * 2.2689271 * 1.9870029 * 2 C 2.1982864 * 1.0811704 * 1.0766447 * 1.0986783 * 3 H 1.7451297 * 3.1173329 2.4411281 * 2.5050687 * 4 H 1.7484883 * 2.7476547 * 3.0044391 2.1241839 * 5 H 0.0000000 2.5837540 * 2.9636841 * 2.9081853 * 6 H 2.5837540 * 0.0000000 1.8338221 * 1.7330796 * 7 H 2.9636841 * 1.8338221 * 0.0000000 1.5436910 * 8 H 2.9081853 * 1.7330796 * 1.5436910 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.15% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08392130E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9098 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 81.59% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.269409302 -78.269409302 0.034373420 0.017773283 0.000000000 1.000000000 2 1 0 -78.273952473 -0.004543172 0.014737340 0.005281322 0.000000000 1.000000000 3 2 0 -78.274396691 -0.000444218 0.000596363 0.000312998 0.000000000 1.000000000 4 3 0 -78.274398014 -0.000001323 0.000185514 0.000099460 0.000000000 1.000000000 5 4 0 -78.274398119 -0.000000105 0.000032896 0.000013626 0.000000000 1.000000000 6 5 0 -78.274398121 -0.000000002 0.000004778 0.000002123 0.000000000 1.000000000 7 6 0 -78.274398121 0.000000000 0.000000785 0.000000290 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2743981208 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 81.06% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 80.87% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 238.52%, TOTAL = 82.27% NSERCH= 2 ENERGY= -78.2743981 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0039794 0.0340846 -0.0179558 2 C 6.0 -0.0042609 -0.0951146 0.0405284 3 H 1.0 0.0014136 -0.0043349 0.0004126 4 H 1.0 -0.0000160 -0.0011693 0.0003441 5 H 1.0 0.0010476 0.0007158 -0.0012158 6 H 1.0 0.0048813 0.0123330 -0.0112366 7 H 1.0 0.0058854 0.0400624 -0.0312638 8 H 1.0 -0.0129304 0.0134231 0.0203870 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5410428 -0.0049787 2 STRETCH 3 1 1.0833557 -0.0022234 3 BEND 3 1 2 110.1369636 -0.0017994 4 STRETCH 4 1 1.0833041 -0.0008305 5 BEND 4 1 2 110.3393778 0.0005524 6 TORSION 4 1 2 3 120.8809735 0.0016325 7 STRETCH 5 1 1.0866436 -0.0010901 8 BEND 5 1 2 112.4111457 -0.0012980 9 TORSION 5 1 2 3 -119.2987983 -0.0023251 10 STRETCH 6 2 1.0811704 0.0002815 11 BEND 6 2 1 119.6605631 0.0095902 12 TORSION 6 2 1 3 160.6066407 0.0297125 13 STRETCH 7 2 1.0766447 -0.0091074 14 BEND 7 2 1 119.1047710 0.0192090 15 TORSION 7 2 1 3 6.1224480 -0.0878995 16 STRETCH 8 2 1.0986783 0.0004685 17 BEND 8 2 1 96.2096018 -0.0275590 18 TORSION 8 2 1 3 -87.8174573 0.0499898 MAXIMUM GRADIENT = 0.0499898 RMS GRADIENT = 0.0162111 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0352461570 PREDICTED ENERGY CHANGE WAS -0.0372476736 RATIO= 0.946 NR STEP HAS LENGTH = 0.444430 RADIUS OF STEP TAKEN= 0.44443 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01464167 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00005117 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.15% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7787444261 0.0035971271 0.0012691167 C 6.0 0.7758330756 -0.0234097635 0.0127132748 H 1.0 -1.1501603812 0.4205497578 0.9271895844 H 1.0 -1.1210634723 0.5988786313 -0.8290859527 H 1.0 -1.2294991229 -0.9787119838 -0.0792220351 H 1.0 1.2577424213 -0.8557726197 -0.4723093635 H 1.0 1.2377133777 0.2641794144 0.9410711699 H 1.0 1.0399321298 0.7867825525 -0.6541292791 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9382486 1.5548542 2 STRETCH 3 1 2.0432895 1.0812622 3 BEND 3 1 2 1.9217954 110.1107665 4 STRETCH 4 1 2.0362024 1.0775119 5 BEND 4 1 2 1.9101793 109.4452122 6 TORSION 4 1 2 3 2.1067952 120.7104718 7 STRETCH 5 1 2.0480567 1.0837849 8 BEND 5 1 2 1.9830088 113.6180323 9 TORSION 5 1 2 3 -2.0648631 -118.3079414 10 STRETCH 6 2 2.0355706 1.0771776 11 BEND 6 2 1 2.0458763 117.2200783 12 TORSION 6 2 1 3 2.5222971 144.5169809 13 STRETCH 7 2 2.0334448 1.0760527 14 BEND 7 2 1 2.0162499 115.5226093 15 TORSION 7 2 1 3 0.1068569 6.1224480 16 STRETCH 8 2 2.0447840 1.0820531 17 BEND 8 2 1 1.7992661 103.0903560 18 TORSION 8 2 1 3 -1.8419415 -105.5354746 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5548542 H 1 1.0812622 2 110.1107665 H 1 1.0775119 2 109.4452122 3 120.7104718 0 H 1 1.0837849 2 113.6180323 3 -118.3079414 0 H 2 1.0771776 1 117.2200783 3 144.5169809 0 H 2 1.0760527 1 115.5226093 3 6.1224480 0 H 2 1.0820531 1 103.0903560 3 -105.5354746 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5548542 * 1.0812622 * 1.0775119 * 2 C 1.5548542 * 0.0000000 2.1778011 * 2.1665838 * 3 H 1.0812622 * 2.1778011 * 0.0000000 1.7655457 * 4 H 1.0775119 * 2.1665838 * 1.7655457 * 0.0000000 5 H 1.0837849 * 2.2231535 * 1.7254253 * 1.7500989 * 6 H 2.2605468 * 1.0771776 * 3.0635914 2.8110527 * 7 H 2.2399181 * 1.0760527 * 2.3930285 * 2.9680478 * 8 H 2.0857878 * 1.0820531 * 2.7260229 * 2.1761939 * H H H H 1 C 1.0837849 * 2.2605468 * 2.2399181 * 2.0857878 * 2 C 2.2231535 * 1.0771776 * 1.0760527 * 1.0820531 * 3 H 1.7254253 * 3.0635914 2.3930285 * 2.7260229 * 4 H 1.7500989 * 2.8110527 * 2.9680478 * 2.1761939 * 5 H 0.0000000 2.5211113 * 2.9449813 * 2.9322018 * 6 H 2.5211113 * 0.0000000 1.8034240 * 1.6668795 * 7 H 2.9449813 * 1.8034240 * 0.0000000 1.6902355 * 8 H 2.9322018 * 1.6668795 * 1.6902355 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.07% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08361640E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 81.52% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.286810782 -78.286810782 0.046563676 0.021838917 0.000000000 1.000000000 2 1 0 -78.292880466 -0.006069685 0.020189303 0.006694626 0.000000000 1.000000000 3 2 0 -78.293508761 -0.000628295 0.000988126 0.000321823 0.000000000 1.000000000 4 3 0 -78.293509994 -0.000001232 0.000377876 0.000081675 0.000000000 1.000000000 5 4 0 -78.293510087 -0.000000093 0.000019729 0.000009192 0.000000000 1.000000000 6 5 0 -78.293510088 -0.000000001 0.000003035 0.000001544 0.000000000 1.000000000 7 6 0 -78.293510088 0.000000000 0.000000956 0.000000363 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2935100882 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 340.53%, TOTAL = 83.10% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.92% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.25% NSERCH= 3 ENERGY= -78.2935101 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0098345 0.0189032 -0.0150157 2 C 6.0 0.0065781 -0.0384170 0.0355309 3 H 1.0 0.0018778 -0.0071710 -0.0010184 4 H 1.0 0.0047329 -0.0037134 0.0032067 5 H 1.0 -0.0030766 0.0041351 0.0026665 6 H 1.0 0.0049983 0.0190809 -0.0122923 7 H 1.0 0.0016093 0.0147025 -0.0136901 8 H 1.0 -0.0068854 -0.0075205 0.0006125 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5548542 0.0065851 2 STRETCH 3 1 1.0812622 -0.0042824 3 BEND 3 1 2 110.1107665 -0.0011361 4 STRETCH 4 1 1.0775119 -0.0060262 5 BEND 4 1 2 109.4452122 -0.0060765 6 TORSION 4 1 2 3 120.7104718 0.0021477 7 STRETCH 5 1 1.0837849 -0.0026664 8 BEND 5 1 2 113.6180323 0.0093804 9 TORSION 5 1 2 3 -118.3079414 0.0044356 10 STRETCH 6 2 1.0771776 -0.0069733 11 BEND 6 2 1 117.2200783 0.0177751 12 TORSION 6 2 1 3 144.5169809 0.0368881 13 STRETCH 7 2 1.0760527 -0.0071908 14 BEND 7 2 1 115.5226093 0.0098046 15 TORSION 7 2 1 3 6.1224480 -0.0333960 16 STRETCH 8 2 1.0820531 -0.0076890 17 BEND 8 2 1 103.0903560 -0.0105127 18 TORSION 8 2 1 3 -105.5354746 -0.0086331 MAXIMUM GRADIENT = 0.0368881 RMS GRADIENT = 0.0114817 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0191119674 PREDICTED ENERGY CHANGE WAS -0.0144573005 RATIO= 1.322 GDIIS STEP HAS LENGTH = 0.485390 RADIUS OF STEP TAKEN= 0.48539 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.02119862 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00034378 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000025 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.15% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727923003 0.0017253454 0.0053569100 C 6.0 0.7759015789 0.0016861388 -0.0078160101 H 1.0 -1.1455114294 0.3199702677 0.9733890795 H 1.0 -1.1746957218 0.6735449035 -0.7440644920 H 1.0 -1.1579104775 -0.9932034603 -0.1844356640 H 1.0 1.1633268502 -0.9836873845 -0.2437953023 H 1.0 1.1729584062 0.2156858850 0.9843950708 H 1.0 1.1048107235 0.7270699077 -0.7562085378 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9267132 1.5487499 2 STRETCH 3 1 2.0504057 1.0850280 3 BEND 3 1 2 1.9295361 110.5542726 4 STRETCH 4 1 2.0479787 1.0837437 5 BEND 4 1 2 1.9443947 111.4056087 6 TORSION 4 1 2 3 2.0943925 119.9998505 7 STRETCH 5 1 2.0477348 1.0836146 8 BEND 5 1 2 1.9325079 110.7245491 9 TORSION 5 1 2 3 -2.0810582 -119.2358512 10 STRETCH 6 2 2.0499353 1.0847790 11 BEND 6 2 1 1.9380001 111.0392285 12 TORSION 6 2 1 3 2.1212806 121.5404269 13 STRETCH 7 2 2.0596566 1.0899233 14 BEND 7 2 1 1.9353548 110.8876610 15 TORSION 7 2 1 3 0.1068569 6.1224480 16 STRETCH 8 2 2.0653023 1.0929109 17 BEND 8 2 1 1.8825670 107.8631450 18 TORSION 8 2 1 3 -2.0513094 -117.5313702 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5487499 H 1 1.0850280 2 110.5542726 H 1 1.0837437 2 111.4056087 3 119.9998505 0 H 1 1.0836146 2 110.7245491 3 -119.2358512 0 H 2 1.0847790 1 111.0392285 3 121.5404269 0 H 2 1.0899233 1 110.8876610 3 6.1224480 0 H 2 1.0929109 1 107.8631450 3 -117.5313702 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5487499 * 1.0850280 * 1.0837437 * 2 C 1.5487499 * 0.0000000 2.1808017 * 2.1904990 * 3 H 1.0850280 * 2.1808017 * 0.0000000 1.7537142 * 4 H 1.0837437 * 2.1904990 * 1.7537142 * 0.0000000 5 H 1.0836146 * 2.1818865 * 1.7507533 * 1.7582708 * 6 H 2.1867036 * 1.0847790 * 2.9174981 * 2.9091301 * 7 H 2.1886618 * 1.0899233 * 2.3208401 * 2.9510485 * 8 H 2.1520920 * 1.0929109 * 2.8672614 * 2.2801671 * H H H H 1 C 1.0836146 * 2.1867036 * 2.1886618 * 2.1520920 * 2 C 2.1818865 * 1.0847790 * 1.0899233 * 1.0929109 * 3 H 1.7507533 * 2.9174981 * 2.3208401 * 2.8672614 * 4 H 1.7582708 * 2.9091301 * 2.9510485 * 2.2801671 * 5 H 0.0000000 2.3220157 * 2.8741135 * 2.8993399 * 6 H 2.3220157 * 0.0000000 1.7166947 * 1.7868078 * 7 H 2.8741135 * 1.7166947 * 0.0000000 1.8154500 * 8 H 2.8993399 * 1.7868078 * 1.8154500 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.08% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07850644E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8958 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 81.55% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.291424937 -78.291424937 0.055013181 0.026060195 0.000000000 1.000000000 2 1 0 -78.299075835 -0.007650898 0.024672761 0.008506313 0.000000000 1.000000000 3 2 0 -78.299933194 -0.000857359 0.001142117 0.000549661 0.000000000 1.000000000 4 3 0 -78.299935366 -0.000002173 0.000426975 0.000082043 0.000000000 1.000000000 5 4 0 -78.299935504 -0.000000138 0.000020640 0.000009424 0.000000000 1.000000000 6 5 0 -78.299935506 -0.000000001 0.000006369 0.000002980 0.000000000 1.000000000 7 6 0 -78.299935506 0.000000000 0.000001073 0.000000411 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2999355058 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 354.32%, TOTAL = 83.11% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.28% NSERCH= 4 ENERGY= -78.2999355 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0014122 0.0035936 -0.0067206 2 C 6.0 0.0057169 0.0017406 -0.0010873 3 H 1.0 0.0016265 -0.0005943 0.0002612 4 H 1.0 0.0001999 0.0000930 0.0013063 5 H 1.0 0.0022941 0.0007369 0.0010251 6 H 1.0 0.0004197 -0.0006984 0.0090517 7 H 1.0 0.0003035 -0.0104754 0.0066409 8 H 1.0 -0.0091484 0.0056041 -0.0104772 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5487499 -0.0027431 2 STRETCH 3 1 1.0850280 -0.0005000 3 BEND 3 1 2 110.5542726 -0.0031722 4 STRETCH 4 1 1.0837437 -0.0009198 5 BEND 4 1 2 111.4056087 0.0003233 6 TORSION 4 1 2 3 119.9998505 -0.0017927 7 STRETCH 5 1 1.0836146 -0.0016714 8 BEND 5 1 2 110.7245491 -0.0037085 9 TORSION 5 1 2 3 -119.2358512 0.0016951 10 STRETCH 6 2 1.0847790 -0.0011848 11 BEND 6 2 1 111.0392285 0.0016871 12 TORSION 6 2 1 3 121.5404269 -0.0171680 13 STRETCH 7 2 1.0899233 0.0040993 14 BEND 7 2 1 110.8876610 -0.0026769 15 TORSION 7 2 1 3 6.1224480 0.0223941 16 STRETCH 8 2 1.0929109 0.0081409 17 BEND 8 2 1 107.8631450 -0.0250761 18 TORSION 8 2 1 3 -117.5313702 -0.0065728 MAXIMUM GRADIENT = 0.0250761 RMS GRADIENT = 0.0078268 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0064254176 PREDICTED ENERGY CHANGE WAS -0.0089917358 RATIO= 0.715 GDIIS STEP HAS LENGTH = 0.124295 RADIUS OF STEP TAKEN= 0.12430 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00136095 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000056 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.19% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7749054472 0.0011485708 0.0068031262 C 6.0 0.7741135991 -0.0009531825 -0.0046329316 H 1.0 -1.1589280935 0.3429571938 0.9622266150 H 1.0 -1.1780385796 0.6493449621 -0.7641889210 H 1.0 -1.1702633677 -0.9945771571 -0.1656366668 H 1.0 1.1732435806 -0.9638342279 -0.3078949558 H 1.0 1.1954124071 0.2340638115 0.9668821547 H 1.0 1.1480024531 0.7297190397 -0.7172282930 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9273042 1.5490627 2 STRETCH 3 1 2.0502793 1.0849611 3 BEND 3 1 2 1.9399961 111.1535876 4 STRETCH 4 1 2.0502471 1.0849441 5 BEND 4 1 2 1.9467119 111.5383751 6 TORSION 4 1 2 3 2.1007724 120.3653941 7 STRETCH 5 1 2.0506037 1.0851328 8 BEND 5 1 2 1.9411146 111.2176751 9 TORSION 5 1 2 3 -2.0890502 -119.6937576 10 STRETCH 6 2 2.0513867 1.0855471 11 BEND 6 2 1 1.9508086 111.7730997 12 TORSION 6 2 1 3 2.2173072 127.0423416 13 STRETCH 7 2 2.0497800 1.0846968 14 BEND 7 2 1 1.9621988 112.4257100 15 TORSION 7 2 1 3 0.1068569 6.1224480 16 STRETCH 8 2 2.0540436 1.0869530 17 BEND 8 2 1 1.9261234 110.3587418 18 TORSION 8 2 1 3 -1.9973392 -114.4391081 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5490627 H 1 1.0849611 2 111.1535876 H 1 1.0849441 2 111.5383751 3 120.3653941 0 H 1 1.0851328 2 111.2176751 3 -119.6937576 0 H 2 1.0855471 1 111.7730997 3 127.0423416 0 H 2 1.0846968 1 112.4257100 3 6.1224480 0 H 2 1.0869530 1 110.3587418 3 -114.4391081 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5490627 * 1.0849611 * 1.0849441 * 2 C 1.5490627 * 0.0000000 2.1885479 * 2.1933333 * 3 H 1.0849611 * 2.1885479 * 0.0000000 1.7534963 * 4 H 1.0849441 * 2.1933333 * 1.7534963 * 0.0000000 5 H 1.0851328 * 2.1894777 * 1.7496292 * 1.7495157 * 6 H 2.1967047 * 1.0855471 * 2.9597191 * 2.8877464 * 7 H 2.2041220 * 1.0846968 * 2.3568620 * 2.9668729 * 8 H 2.1800484 * 1.0869530 * 2.8795976 * 2.3279030 * H H H H 1 C 1.0851328 * 2.1967047 * 2.2041220 * 2.1800484 * 2 C 2.1894777 * 1.0855471 * 1.0846968 * 1.0869530 * 3 H 1.7496292 * 2.9597191 * 2.3568620 * 2.8795976 * 4 H 1.7495157 * 2.8877464 * 2.9668729 * 2.3279030 * 5 H 0.0000000 2.3480220 * 2.8963044 * 2.9413954 * 6 H 2.3480220 * 0.0000000 1.7494307 * 1.7425021 * 7 H 2.8963044 * 1.7494307 * 0.0000000 1.7561748 * 8 H 2.9413954 * 1.7425021 * 1.7561748 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.12% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07708588E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 300.56%, TOTAL = 83.57% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301214146 -78.301214146 0.011325954 0.005164701 0.000000000 1.000000000 2 1 0 -78.301540843 -0.000326697 0.005238088 0.001727025 0.000000000 1.000000000 3 2 0 -78.301575651 -0.000034808 0.000195019 0.000090464 0.000000000 1.000000000 4 3 0 -78.301575751 -0.000000100 0.000075120 0.000021801 0.000000000 1.000000000 5 4 0 -78.301575756 -0.000000006 0.000003990 0.000002204 0.000000000 1.000000000 6 5 0 -78.301575757 0.000000000 0.000000761 0.000000329 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3015757565 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 83.14% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.96% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.33% NSERCH= 5 ENERGY= -78.3015758 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0006278 0.0025291 -0.0027122 2 C 6.0 -0.0018523 -0.0015319 0.0071803 3 H 1.0 0.0000015 -0.0010545 -0.0003171 4 H 1.0 -0.0011549 -0.0006785 0.0005225 5 H 1.0 -0.0004523 0.0008011 -0.0002945 6 H 1.0 0.0021975 0.0013615 -0.0005342 7 H 1.0 0.0022075 -0.0006453 -0.0013923 8 H 1.0 -0.0003193 -0.0007815 -0.0024525 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5490627 0.0022149 2 STRETCH 3 1 1.0849611 -0.0006120 3 BEND 3 1 2 111.1535876 0.0004740 4 STRETCH 4 1 1.0849441 -0.0003475 5 BEND 4 1 2 111.5383751 0.0028331 6 TORSION 4 1 2 3 120.3653941 0.0003656 7 STRETCH 5 1 1.0851328 -0.0005235 8 BEND 5 1 2 111.2176751 0.0014093 9 TORSION 5 1 2 3 -119.6937576 -0.0008259 10 STRETCH 6 2 1.0855471 -0.0002504 11 BEND 6 2 1 111.7730997 0.0050640 12 TORSION 6 2 1 3 127.0423416 0.0017163 13 STRETCH 7 2 1.0846968 -0.0005294 14 BEND 7 2 1 112.4257100 0.0053676 15 TORSION 7 2 1 3 6.1224480 0.0005703 16 STRETCH 8 2 1.0869530 0.0009727 17 BEND 8 2 1 110.3587418 -0.0013989 18 TORSION 8 2 1 3 -114.4391081 -0.0044407 MAXIMUM GRADIENT = 0.0053676 RMS GRADIENT = 0.0023225 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0016402507 PREDICTED ENERGY CHANGE WAS -0.0016887148 RATIO= 0.971 GDIIS STEP HAS LENGTH = 0.029558 RADIUS OF STEP TAKEN= 0.02956 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00009288 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000012 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.25% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7729764570 0.0005894872 0.0076391843 C 6.0 0.7730375076 -0.0005048635 -0.0062407693 H 1.0 -1.1552758858 0.3437600391 0.9636221805 H 1.0 -1.1659676493 0.6506530548 -0.7671393715 H 1.0 -1.1631205861 -0.9983185169 -0.1607088163 H 1.0 1.1567526823 -0.9682434851 -0.3123158209 H 1.0 1.1776544924 0.2380277969 0.9716123420 H 1.0 1.1492300276 0.7331135897 -0.7117211319 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9216615 1.5460767 2 STRETCH 3 1 2.0508730 1.0852753 3 BEND 3 1 2 1.9394693 111.1234051 4 STRETCH 4 1 2.0504238 1.0850376 5 BEND 4 1 2 1.9349839 110.8664088 6 TORSION 4 1 2 3 2.1003787 120.3428375 7 STRETCH 5 1 2.0513503 1.0855278 8 BEND 5 1 2 1.9362219 110.9373435 9 TORSION 5 1 2 3 -2.0866601 -119.5568162 10 STRETCH 6 2 2.0505377 1.0850978 11 BEND 6 2 1 1.9356064 110.9020784 12 TORSION 6 2 1 3 2.2194954 127.1677168 13 STRETCH 7 2 2.0499909 1.0848085 14 BEND 7 2 1 1.9441301 111.3904474 15 TORSION 7 2 1 3 0.1068569 6.1224481 16 STRETCH 8 2 2.0505221 1.0850896 17 BEND 8 2 1 1.9305426 110.6119458 18 TORSION 8 2 1 3 -1.9884970 -113.9324867 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5460767 H 1 1.0852753 2 111.1234051 H 1 1.0850376 2 110.8664088 3 120.3428375 0 H 1 1.0855278 2 110.9373435 3 -119.5568162 0 H 2 1.0850978 1 110.9020784 3 127.1677168 0 H 2 1.0848085 1 111.3904474 3 6.1224481 0 H 2 1.0850896 1 110.6119458 3 -113.9324867 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5460767 * 1.0852753 * 1.0850376 * 2 C 1.5460767 * 0.0000000 2.1857596 * 2.1823644 * 3 H 1.0852753 * 2.1857596 * 0.0000000 1.7577921 * 4 H 1.0850376 * 2.1823644 * 1.7577921 * 0.0000000 5 H 1.0855278 * 2.1836210 * 1.7508160 * 1.7569500 * 6 H 2.1828566 * 1.0850978 * 2.9487026 * 2.8675286 * 7 H 2.1887399 * 1.0848085 * 2.3353388 * 2.9472160 * 8 H 2.1792082 * 1.0850896 * 2.8756076 * 2.3173285 * H H H H 1 C 1.0855278 * 2.1828566 * 2.1887399 * 2.1792082 * 2 C 2.1836210 * 1.0850978 * 1.0848085 * 1.0850896 * 3 H 1.7508160 * 2.9487026 * 2.3353388 * 2.8756076 * 4 H 1.7569500 * 2.8675286 * 2.9472160 * 2.3173285 * 5 H 0.0000000 2.3250164 * 2.8792241 * 2.9408225 * 6 H 2.3250164 * 0.0000000 1.7618169 * 1.7476261 * 7 H 2.8792241 * 1.7618169 * 0.0000000 1.7548588 * 8 H 2.9408225 * 1.7476261 * 1.7548588 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 2172.39%, TOTAL = 84.13% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07978500E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 83.59% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301666795 -78.301666795 0.002122169 0.001063010 0.000000000 1.000000000 2 1 0 -78.301681320 -0.000014525 0.000859948 0.000217852 0.000000000 1.000000000 3 2 0 -78.301682608 -0.000001288 0.000051099 0.000025793 0.000000000 1.000000000 4 3 0 -78.301682615 -0.000000007 0.000016021 0.000007709 0.000000000 1.000000000 5 4 0 -78.301682615 0.000000000 0.000001280 0.000001058 0.000000000 1.000000000 6 5 0 -78.301682615 0.000000000 0.000000431 0.000000132 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016826154 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 83.10% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 245.34%, TOTAL = 84.19% NSERCH= 6 ENERGY= -78.3016826 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001722 0.0014389 -0.0014136 2 C 6.0 0.0001762 -0.0008006 0.0034571 3 H 1.0 0.0003201 -0.0012828 0.0004125 4 H 1.0 0.0010722 0.0003503 -0.0000377 5 H 1.0 0.0004320 -0.0002882 0.0003210 6 H 1.0 -0.0007938 0.0004292 -0.0014494 7 H 1.0 -0.0005092 0.0012680 -0.0003975 8 H 1.0 -0.0008697 -0.0011148 -0.0008924 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5460767 -0.0020027 2 STRETCH 3 1 1.0852753 -0.0001550 3 BEND 3 1 2 111.1234051 -0.0005747 4 STRETCH 4 1 1.0850376 -0.0001516 5 BEND 4 1 2 110.8664088 -0.0022345 6 TORSION 4 1 2 3 120.3428375 -0.0004819 7 STRETCH 5 1 1.0855278 0.0000602 8 BEND 5 1 2 110.9373435 -0.0009901 9 TORSION 5 1 2 3 -119.5568162 0.0007068 10 STRETCH 6 2 1.0850978 -0.0002547 11 BEND 6 2 1 110.9020784 -0.0015150 12 TORSION 6 2 1 3 127.1677168 0.0029079 13 STRETCH 7 2 1.0848085 -0.0002694 14 BEND 7 2 1 111.3904474 -0.0008987 15 TORSION 7 2 1 3 6.1224481 -0.0025326 16 STRETCH 8 2 1.0850896 -0.0004750 17 BEND 8 2 1 110.6119458 -0.0015197 18 TORSION 8 2 1 3 -113.9324867 -0.0027283 MAXIMUM GRADIENT = 0.0029079 RMS GRADIENT = 0.0013493 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001068589 PREDICTED ENERGY CHANGE WAS -0.0001373948 RATIO= 0.778 GDIIS STEP HAS LENGTH = 0.017252 RADIUS OF STEP TAKEN= 0.01725 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003171 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000012 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.11% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7737192403 0.0006456687 0.0079708027 C 6.0 0.7739639497 -0.0002667194 -0.0076637883 H 1.0 -1.1574252470 0.3418680774 0.9642602578 H 1.0 -1.1732683551 0.6496312253 -0.7644895601 H 1.0 -1.1661204043 -0.9967529810 -0.1631243514 H 1.0 1.1594246292 -0.9705036617 -0.3032162557 H 1.0 1.1771802511 0.2370317511 0.9718533309 H 1.0 1.1572954131 0.7342135819 -0.7089389191 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9248471 1.5477624 2 STRETCH 3 1 2.0511604 1.0854274 3 BEND 3 1 2 1.9418243 111.2583386 4 STRETCH 4 1 2.0506069 1.0851344 5 BEND 4 1 2 1.9405067 111.1828417 6 TORSION 4 1 2 3 2.1017335 120.4204594 7 STRETCH 5 1 2.0510766 1.0853830 8 BEND 5 1 2 1.9383996 111.0621172 9 TORSION 5 1 2 3 -2.0883192 -119.6518762 10 STRETCH 6 2 2.0504103 1.0850304 11 BEND 6 2 1 1.9374717 111.0089528 12 TORSION 6 2 1 3 2.2066844 126.4337021 13 STRETCH 7 2 2.0513303 1.0855173 14 BEND 7 2 1 1.9414105 111.2346260 15 TORSION 7 2 1 3 0.1068569 6.1224481 16 STRETCH 8 2 2.0511940 1.0854451 17 BEND 8 2 1 1.9382768 111.0550809 18 TORSION 8 2 1 3 -1.9862994 -113.8065726 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5477624 H 1 1.0854274 2 111.2583386 H 1 1.0851344 2 111.1828417 3 120.4204594 0 H 1 1.0853830 2 111.0621172 3 -119.6518762 0 H 2 1.0850304 1 111.0089528 3 126.4337021 0 H 2 1.0855173 1 111.2346260 3 6.1224481 0 H 2 1.0854451 1 111.0550809 3 -113.8065726 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5477624 * 1.0854274 * 1.0851344 * 2 C 1.5477624 * 0.0000000 2.1890539 * 2.1878908 * 3 H 1.0854274 * 2.1890539 * 0.0000000 1.7560026 * 4 H 1.0851344 * 2.1878908 * 1.7560026 * 0.0000000 5 H 1.0853830 * 2.1865681 * 1.7501366 * 1.7527898 * 6 H 2.1856380 * 1.0850304 * 2.9490015 * 2.8773367 * 7 H 2.1888254 * 1.0855173 * 2.3369705 * 2.9512258 * 8 H 2.1865267 * 1.0854451 * 2.8829607 * 2.3327596 * H H H H 1 C 1.0853830 * 2.1856380 * 2.1888254 * 2.1865267 * 2 C 2.1865681 * 1.0850304 * 1.0855173 * 1.0854451 * 3 H 1.7501366 * 2.9490015 * 2.3369705 * 2.8829607 * 4 H 1.7527898 * 2.8773367 * 2.9512258 * 2.3327596 * 5 H 0.0000000 2.3299087 * 2.8812249 * 2.9482910 * 6 H 2.3299087 * 0.0000000 1.7562060 * 1.7523345 * 7 H 2.8812249 * 1.7562060 * 0.0000000 1.7528970 * 8 H 2.9482910 * 1.7523345 * 1.7528970 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.04% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07842377E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 83.52% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301715960 -78.301715960 0.001711790 0.000655977 0.000000000 1.000000000 2 1 0 -78.301723647 -0.000007687 0.000745899 0.000229983 0.000000000 1.000000000 3 2 0 -78.301724450 -0.000000803 0.000037841 0.000015165 0.000000000 1.000000000 4 3 0 -78.301724453 -0.000000003 0.000015411 0.000003680 0.000000000 1.000000000 5 4 0 -78.301724453 0.000000000 0.000000890 0.000000440 0.000000000 1.000000000 6 5 0 -78.301724453 0.000000000 0.000000144 0.000000062 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3017244533 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 83.12% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 82.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 250.18%, TOTAL = 84.20% NSERCH= 7 ENERGY= -78.3017245 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002342 0.0011924 -0.0005655 2 C 6.0 0.0003588 -0.0008322 0.0005860 3 H 1.0 -0.0002422 -0.0011640 0.0002761 4 H 1.0 0.0001148 -0.0001574 0.0001161 5 H 1.0 -0.0001331 0.0002344 0.0000155 6 H 1.0 -0.0004198 0.0002390 -0.0000490 7 H 1.0 0.0000918 0.0008464 -0.0001146 8 H 1.0 -0.0000044 -0.0003586 -0.0002647 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5477624 0.0000248 2 STRETCH 3 1 1.0854274 -0.0000370 3 BEND 3 1 2 111.2583386 0.0005672 4 STRETCH 4 1 1.0851344 -0.0002191 5 BEND 4 1 2 111.1828417 -0.0000760 6 TORSION 4 1 2 3 120.4204594 0.0000872 7 STRETCH 5 1 1.0853830 -0.0001697 8 BEND 5 1 2 111.0621172 0.0004273 9 TORSION 5 1 2 3 -119.6518762 -0.0000509 10 STRETCH 6 2 1.0850304 -0.0003495 11 BEND 6 2 1 111.0089528 -0.0006460 12 TORSION 6 2 1 3 126.4337021 0.0002292 13 STRETCH 7 2 1.0855173 0.0001157 14 BEND 7 2 1 111.2346260 0.0001112 15 TORSION 7 2 1 3 6.1224481 -0.0016243 16 STRETCH 8 2 1.0854451 -0.0000732 17 BEND 8 2 1 111.0550809 0.0000544 18 TORSION 8 2 1 3 -113.8065726 -0.0008400 MAXIMUM GRADIENT = 0.0008400 RMS GRADIENT = 0.0003275 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000418379 PREDICTED ENERGY CHANGE WAS -0.0000394251 RATIO= 1.061 GDIIS STEP HAS LENGTH = 0.006904 RADIUS OF STEP TAKEN= 0.00690 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000434 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.12% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739823709 0.0008391433 0.0078932878 C 6.0 0.7738218710 -0.0007590013 -0.0078431267 H 1.0 -1.1550703615 0.3434560420 0.9648119778 H 1.0 -1.1739625293 0.6494989104 -0.7650884357 H 1.0 -1.1653486359 -0.9974349401 -0.1621551662 H 1.0 1.1628726949 -0.9700919676 -0.3033264410 H 1.0 1.1760504382 0.2373805577 0.9718602428 H 1.0 1.1573694386 0.7362372377 -0.7066993679 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9250788 1.5478851 2 STRETCH 3 1 2.0512956 1.0854989 3 BEND 3 1 2 1.9394303 111.1211681 4 STRETCH 4 1 2.0512404 1.0854697 5 BEND 4 1 2 1.9410414 111.2134786 6 TORSION 4 1 2 3 2.1015348 120.4090741 7 STRETCH 5 1 2.0515805 1.0856497 8 BEND 5 1 2 1.9368462 110.9731122 9 TORSION 5 1 2 3 -2.0880653 -119.6373273 10 STRETCH 6 2 2.0512691 1.0854848 11 BEND 6 2 1 1.9412976 111.2281591 12 TORSION 6 2 1 3 2.2077949 126.4973321 13 STRETCH 7 2 2.0513036 1.0855031 14 BEND 7 2 1 1.9402697 111.1692646 15 TORSION 7 2 1 3 0.1068569 6.1224481 16 STRETCH 8 2 2.0516128 1.0856667 17 BEND 8 2 1 1.9381082 111.0454174 18 TORSION 8 2 1 3 -1.9817943 -113.5484491 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5478851 H 1 1.0854989 2 111.1211681 H 1 1.0854697 2 111.2134786 3 120.4090741 0 H 1 1.0856497 2 110.9731122 3 -119.6373273 0 H 2 1.0854848 1 111.2281591 3 126.4973321 0 H 2 1.0855031 1 111.1692646 3 6.1224481 0 H 2 1.0856667 1 111.0454174 3 -113.5484491 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5478851 * 1.0854989 * 1.0854697 * 2 C 1.5478851 * 0.0000000 2.1875025 * 2.1886342 * 3 H 1.0854989 * 2.1875025 * 0.0000000 1.7568650 * 4 H 1.0854697 * 2.1886342 * 1.7568650 * 0.0000000 5 H 1.0856497 * 2.1857624 * 1.7516133 * 1.7538511 * 6 H 2.1888290 * 1.0854848 * 2.9506683 * 2.8804683 * 7 H 2.1881070 * 1.0855031 * 2.3335436 * 2.9511681 * 8 H 2.1866808 * 1.0856667 * 2.8802092 * 2.3336755 * H H H H 1 C 1.0856497 * 2.1888290 * 2.1881070 * 2.1866808 * 2 C 2.1857624 * 1.0854848 * 1.0855031 * 1.0856667 * 3 H 1.7516133 * 2.9506683 * 2.3335436 * 2.8802092 * 4 H 1.7538511 * 2.8804683 * 2.9511681 * 2.3336755 * 5 H 0.0000000 2.3326576 * 2.8797413 * 2.9490959 * 6 H 2.3326576 * 0.0000000 1.7562075 * 1.7533680 * 7 H 2.8797413 * 1.7562075 * 0.0000000 1.7512194 * 8 H 2.9490959 * 1.7533680 * 1.7512194 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.05% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07812000E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 83.56% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301727166 -78.301727166 0.000734532 0.000255639 0.000000000 1.000000000 2 1 0 -78.301728647 -0.000001481 0.000335745 0.000084994 0.000000000 1.000000000 3 2 0 -78.301728808 -0.000000161 0.000011528 0.000006571 0.000000000 1.000000000 4 3 0 -78.301728809 -0.000000001 0.000004578 0.000001360 0.000000000 1.000000000 5 4 0 -78.301728809 0.000000000 0.000000213 0.000000121 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3017288088 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 83.23% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 720.18%, TOTAL = 84.86% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.24% NSERCH= 8 ENERGY= -78.3017288 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001996 0.0015895 -0.0003965 2 C 6.0 -0.0002113 -0.0014653 0.0005567 3 H 1.0 0.0000394 -0.0010156 0.0004437 4 H 1.0 -0.0000044 0.0000613 -0.0001026 5 H 1.0 0.0000744 -0.0000939 -0.0001187 6 H 1.0 0.0000997 -0.0000714 -0.0000167 7 H 1.0 0.0001072 0.0010383 -0.0002473 8 H 1.0 0.0000946 -0.0000430 -0.0001185 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5478851 0.0000891 2 STRETCH 3 1 1.0854989 0.0000567 3 BEND 3 1 2 111.1211681 -0.0001240 4 STRETCH 4 1 1.0854697 0.0001113 5 BEND 4 1 2 111.2134786 -0.0000811 6 TORSION 4 1 2 3 120.4090741 0.0000357 7 STRETCH 5 1 1.0856497 0.0000781 8 BEND 5 1 2 110.9731122 -0.0002277 9 TORSION 5 1 2 3 -119.6373273 -0.0001917 10 STRETCH 6 2 1.0854848 0.0001041 11 BEND 6 2 1 111.2281591 0.0001371 12 TORSION 6 2 1 3 126.4973321 -0.0000106 13 STRETCH 7 2 1.0855031 0.0000443 14 BEND 7 2 1 111.1692646 0.0002038 15 TORSION 7 2 1 3 6.1224481 -0.0020415 16 STRETCH 8 2 1.0856667 0.0000806 17 BEND 8 2 1 111.0454174 0.0001471 18 TORSION 8 2 1 3 -113.5484491 -0.0002201 MAXIMUM GRADIENT = 0.0002277 RMS GRADIENT = 0.0001272 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000043555 PREDICTED ENERGY CHANGE WAS -0.0000043386 RATIO= 1.004 GDIIS STEP HAS LENGTH = 0.003045 RADIUS OF STEP TAKEN= 0.00305 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000096 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.16% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7738406969 0.0008555892 0.0078252454 C 6.0 0.7738933110 -0.0009357504 -0.0078879116 H 1.0 -1.1551205325 0.3438584744 0.9644334938 H 1.0 -1.1742055332 0.6491236972 -0.7650947488 H 1.0 -1.1662153071 -0.9971434334 -0.1609370427 H 1.0 1.1631237173 -0.9698674810 -0.3039838753 H 1.0 1.1751390844 0.2376424295 0.9720514218 H 1.0 1.1566521029 0.7373408560 -0.7057230233 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9249461 1.5478148 2 STRETCH 3 1 2.0511361 1.0854145 3 BEND 3 1 2 1.9396756 111.1352241 4 STRETCH 4 1 2.0509831 1.0853335 5 BEND 4 1 2 1.9415616 111.2432876 6 TORSION 4 1 2 3 2.1014138 120.4021431 7 STRETCH 5 1 2.0514112 1.0855600 8 BEND 5 1 2 1.9377654 111.0257787 9 TORSION 5 1 2 3 -2.0872731 -119.5919388 10 STRETCH 6 2 2.0510292 1.0853579 11 BEND 6 2 1 1.9416416 111.2478695 12 TORSION 6 2 1 3 2.2089225 126.5619348 13 STRETCH 7 2 2.0512007 1.0854487 14 BEND 7 2 1 1.9393003 111.1137196 15 TORSION 7 2 1 3 0.1068569 6.1224481 16 STRETCH 8 2 2.0514894 1.0856014 17 BEND 8 2 1 1.9372404 110.9956992 18 TORSION 8 2 1 3 -1.9797566 -113.4316998 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5478148 H 1 1.0854145 2 111.1352241 H 1 1.0853335 2 111.2432876 3 120.4021431 0 H 1 1.0855600 2 111.0257787 3 -119.5919388 0 H 2 1.0853579 1 111.2478695 3 126.5619348 0 H 2 1.0854487 1 111.1137196 3 6.1224481 0 H 2 1.0856014 1 110.9956992 3 -113.4316998 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5478148 * 1.0854145 * 1.0853335 * 2 C 1.5478148 * 0.0000000 2.1875526 * 2.1888418 * 3 H 1.0854145 * 2.1875526 * 0.0000000 1.7563653 * 4 H 1.0853335 * 2.1888418 * 1.7563653 * 0.0000000 5 H 1.0855600 * 2.1862926 * 1.7506765 * 1.7536436 * 6 H 2.1889174 * 1.0853579 * 2.9511040 * 2.8804277 * 7 H 2.1873094 * 1.0854487 * 2.3326915 * 2.9506633 * 8 H 2.1859470 * 1.0856014 * 2.8789831 * 2.3332819 * H H H H 1 C 1.0855600 * 2.1889174 * 2.1873094 * 2.1859470 * 2 C 2.1862926 * 1.0853579 * 1.0854487 * 1.0856014 * 3 H 1.7506765 * 2.9511040 * 2.3326915 * 2.8789831 * 4 H 1.7536436 * 2.8804277 * 2.9506633 * 2.3332819 * 5 H 0.0000000 2.3338866 * 2.8792880 * 2.9497357 * 6 H 2.3338866 * 0.0000000 1.7568411 * 1.7538519 * 7 H 2.8792880 * 1.7568411 * 0.0000000 1.7507048 * 8 H 2.9497357 * 1.7538519 * 1.7507048 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.09% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07825585E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 83.60% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301728924 -78.301728924 0.000310203 0.000158210 0.000000000 1.000000000 2 1 0 -78.301729252 -0.000000328 0.000144283 0.000052362 0.000000000 1.000000000 3 2 0 -78.301729287 -0.000000036 0.000006430 0.000003639 0.000000000 1.000000000 4 3 0 -78.301729288 0.000000000 0.000002494 0.000000699 0.000000000 1.000000000 5 4 0 -78.301729288 0.000000000 0.000000097 0.000000057 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3017292876 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 433.05%, TOTAL = 85.06% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.90% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.30% NSERCH= 9 ENERGY= -78.3017293 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000294 0.0016825 -0.0005480 2 C 6.0 0.0000791 -0.0018169 0.0004630 3 H 1.0 -0.0000291 -0.0011181 0.0003454 4 H 1.0 -0.0000279 0.0000083 0.0000365 5 H 1.0 -0.0000237 0.0000284 0.0000034 6 H 1.0 0.0000100 -0.0000183 -0.0000138 7 H 1.0 -0.0000217 0.0011984 -0.0002866 8 H 1.0 -0.0000161 0.0000357 0.0000002 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5478148 0.0000503 2 STRETCH 3 1 1.0854145 -0.0000387 3 BEND 3 1 2 111.1352241 0.0000995 4 STRETCH 4 1 1.0853335 -0.0000108 5 BEND 4 1 2 111.2432876 0.0000708 6 TORSION 4 1 2 3 120.4021431 -0.0000565 7 STRETCH 5 1 1.0855600 -0.0000181 8 BEND 5 1 2 111.0257787 0.0000665 9 TORSION 5 1 2 3 -119.5919388 -0.0000033 10 STRETCH 6 2 1.0853579 0.0000237 11 BEND 6 2 1 111.2478695 0.0000034 12 TORSION 6 2 1 3 126.5619348 0.0000150 13 STRETCH 7 2 1.0854487 -0.0000034 14 BEND 7 2 1 111.1137196 -0.0000418 15 TORSION 7 2 1 3 6.1224481 -0.0023579 16 STRETCH 8 2 1.0856014 0.0000185 17 BEND 8 2 1 110.9956992 -0.0000499 18 TORSION 8 2 1 3 -113.4316998 0.0000467 MAXIMUM GRADIENT = 0.0000995 RMS GRADIENT = 0.0000438 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000004788 PREDICTED ENERGY CHANGE WAS -0.0000006364 RATIO= 0.752 GDIIS STEP HAS LENGTH = 0.000729 RADIUS OF STEP TAKEN= 0.00073 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.23% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7738417421 0.0008497919 0.0078265552 C 6.0 0.7738387494 -0.0008902335 -0.0078868481 H 1.0 -1.1549005539 0.3437460160 0.9646089430 H 1.0 -1.1740333857 0.6491244157 -0.7651767858 H 1.0 -1.1660316906 -0.9972046073 -0.1610909101 H 1.0 1.1629412928 -0.9698686784 -0.3038317731 H 1.0 1.1752504471 0.2375420904 0.9720227071 H 1.0 1.1568095249 0.7371423729 -0.7058142145 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9248448 1.5477612 2 STRETCH 3 1 2.0512158 1.0854567 3 BEND 3 1 2 1.9394332 111.1213356 4 STRETCH 4 1 2.0509819 1.0853329 5 BEND 4 1 2 1.9413682 111.2322068 6 TORSION 4 1 2 3 2.1015963 120.4126005 7 STRETCH 5 1 2.0514269 1.0855684 8 BEND 5 1 2 1.9376111 111.0169411 9 TORSION 5 1 2 3 -2.0872695 -119.5917335 10 STRETCH 6 2 2.0509436 1.0853126 11 BEND 6 2 1 1.9414984 111.2396663 12 TORSION 6 2 1 3 2.2086177 126.5444756 13 STRETCH 7 2 2.0512053 1.0854511 14 BEND 7 2 1 1.9394710 111.1235047 15 TORSION 7 2 1 3 0.1068569 6.1224481 16 STRETCH 8 2 2.0514292 1.0855696 17 BEND 8 2 1 1.9374865 111.0097996 18 TORSION 8 2 1 3 -1.9801404 -113.4536883 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5477612 H 1 1.0854567 2 111.1213356 H 1 1.0853329 2 111.2322068 3 120.4126005 0 H 1 1.0855684 2 111.0169411 3 -119.5917335 0 H 2 1.0853126 1 111.2396663 3 126.5444756 0 H 2 1.0854511 1 111.1235047 3 6.1224481 0 H 2 1.0855696 1 111.0097996 3 -113.4536883 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5477612 * 1.0854567 * 1.0853329 * 2 C 1.5477612 * 0.0000000 2.1873631 * 2.1886555 * 3 H 1.0854567 * 2.1873631 * 0.0000000 1.7566390 * 4 H 1.0853329 * 2.1886555 * 1.7566390 * 0.0000000 5 H 1.0855684 * 2.1861407 * 1.7508491 * 1.7536770 * 6 H 2.1887334 * 1.0853126 * 2.9507484 * 2.8801786 * 7 H 2.1873861 * 1.0854511 * 2.3325818 * 2.9506604 * 8 H 2.1860522 * 1.0855696 * 2.8790758 * 2.3332595 * H H H H 1 C 1.0855684 * 2.1887334 * 2.1873861 * 2.1860522 * 2 C 2.1861407 * 1.0853126 * 1.0854511 * 1.0855696 * 3 H 1.7508491 * 2.9507484 * 2.3325818 * 2.8790758 * 4 H 1.7536770 * 2.8801786 * 2.9506604 * 2.3332595 * 5 H 0.0000000 2.3335032 * 2.8792617 * 2.9496227 * 6 H 2.3335032 * 0.0000000 1.7566437 * 1.7537144 * 7 H 2.8792617 * 1.7566437 * 0.0000000 1.7507362 * 8 H 2.9496227 * 1.7537144 * 1.7507362 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.17% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07829105E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 318.48%, TOTAL = 85.48% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301729329 -78.301729329 0.000055410 0.000023540 0.000000000 1.000000000 2 1 0 -78.301729340 -0.000000011 0.000023815 0.000007511 0.000000000 1.000000000 3 2 0 -78.301729341 -0.000000001 0.000001436 0.000001085 0.000000000 1.000000000 4 3 0 -78.301729341 0.000000000 0.000000442 0.000000166 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3017293407 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.21% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.06% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.47% NSERCH= 10 ENERGY= -78.3017293 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000091 0.0016673 -0.0005695 2 C 6.0 0.0000079 -0.0017528 0.0004377 3 H 1.0 0.0000079 -0.0011104 0.0004081 4 H 1.0 0.0000099 -0.0000027 0.0000037 5 H 1.0 -0.0000039 0.0000117 -0.0000137 6 H 1.0 -0.0000097 0.0000200 0.0000094 7 H 1.0 0.0000005 0.0011676 -0.0002848 8 H 1.0 -0.0000034 -0.0000007 0.0000090 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5477612 -0.0000058 2 STRETCH 3 1 1.0854567 0.0000062 3 BEND 3 1 2 111.1213356 -0.0000158 4 STRETCH 4 1 1.0853329 -0.0000079 5 BEND 4 1 2 111.2322068 -0.0000154 6 TORSION 4 1 2 3 120.4126005 -0.0000008 7 STRETCH 5 1 1.0855684 -0.0000072 8 BEND 5 1 2 111.0169411 0.0000140 9 TORSION 5 1 2 3 -119.5917335 -0.0000297 10 STRETCH 6 2 1.0853126 -0.0000239 11 BEND 6 2 1 111.2396663 -0.0000025 12 TORSION 6 2 1 3 126.5444756 -0.0000061 13 STRETCH 7 2 1.0854511 -0.0000005 14 BEND 7 2 1 111.1235047 0.0000049 15 TORSION 7 2 1 3 6.1224481 -0.0022996 16 STRETCH 8 2 1.0855696 -0.0000075 17 BEND 8 2 1 111.0097996 -0.0000018 18 TORSION 8 2 1 3 -113.4536883 0.0000115 MAXIMUM GRADIENT = 0.0000297 RMS GRADIENT = 0.0000120 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7738417421 0.0008497919 0.0078265552 C 6.0 0.7738387494 -0.0008902335 -0.0078868481 H 1.0 -1.1549005539 0.3437460160 0.9646089430 H 1.0 -1.1740333857 0.6491244157 -0.7651767858 H 1.0 -1.1660316906 -0.9972046073 -0.1610909101 H 1.0 1.1629412928 -0.9698686784 -0.3038317731 H 1.0 1.1752504471 0.2375420904 0.9720227071 H 1.0 1.1568095249 0.7371423729 -0.7058142145 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9248448 1.5477612 2 STRETCH 3 1 2.0512158 1.0854567 3 BEND 3 1 2 1.9394332 111.1213356 4 STRETCH 4 1 2.0509819 1.0853329 5 BEND 4 1 2 1.9413682 111.2322068 6 TORSION 4 1 2 3 2.1015963 120.4126005 7 STRETCH 5 1 2.0514269 1.0855684 8 BEND 5 1 2 1.9376111 111.0169411 9 TORSION 5 1 2 3 -2.0872695 -119.5917335 10 STRETCH 6 2 2.0509436 1.0853126 11 BEND 6 2 1 1.9414984 111.2396663 12 TORSION 6 2 1 3 2.2086177 126.5444756 13 STRETCH 7 2 2.0512053 1.0854511 14 BEND 7 2 1 1.9394710 111.1235047 15 TORSION 7 2 1 3 0.1068569 6.1224481 16 STRETCH 8 2 2.0514292 1.0855696 17 BEND 8 2 1 1.9374865 111.0097996 18 TORSION 8 2 1 3 -1.9801404 -113.4536883 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5477612 H 1 1.0854567 2 111.1213356 H 1 1.0853329 2 111.2322068 3 120.4126005 0 H 1 1.0855684 2 111.0169411 3 -119.5917335 0 H 2 1.0853126 1 111.2396663 3 126.5444756 0 H 2 1.0854511 1 111.1235047 3 6.1224481 0 H 2 1.0855696 1 111.0097996 3 -113.4536883 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5477612 * 1.0854567 * 1.0853329 * 2 C 1.5477612 * 0.0000000 2.1873631 * 2.1886555 * 3 H 1.0854567 * 2.1873631 * 0.0000000 1.7566390 * 4 H 1.0853329 * 2.1886555 * 1.7566390 * 0.0000000 5 H 1.0855684 * 2.1861407 * 1.7508491 * 1.7536770 * 6 H 2.1887334 * 1.0853126 * 2.9507484 * 2.8801786 * 7 H 2.1873861 * 1.0854511 * 2.3325818 * 2.9506604 * 8 H 2.1860522 * 1.0855696 * 2.8790758 * 2.3332595 * H H H H 1 C 1.0855684 * 2.1887334 * 2.1873861 * 2.1860522 * 2 C 2.1861407 * 1.0853126 * 1.0854511 * 1.0855696 * 3 H 1.7508491 * 2.9507484 * 2.3325818 * 2.8790758 * 4 H 1.7536770 * 2.8801786 * 2.9506604 * 2.3332595 * 5 H 0.0000000 2.3335032 * 2.8792617 * 2.9496227 * 6 H 2.3335032 * 0.0000000 1.7566437 * 1.7537144 * 7 H 2.8792617 * 1.7566437 * 0.0000000 1.7507362 * 8 H 2.9496227 * 1.7537144 * 1.7507362 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1485605795 ELECTRONIC ENERGY = -120.4502899203 TOTAL ENERGY = -78.3017293407 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0342 -11.0339 -0.9778 -0.8138 -0.5706 A A A A A 1 C 1 S -0.703549 0.699282 0.165283 0.145608 -0.000006 2 C 1 S -0.030722 0.022646 -0.455129 -0.436761 0.000025 3 C 1 X -0.002494 -0.003373 -0.055121 0.147978 -0.003992 4 C 1 Y 0.000024 -0.000017 0.000406 0.000535 -0.130348 5 C 1 Z 0.000018 0.000041 0.000428 -0.001739 -0.377089 6 C 2 S 0.698551 0.704274 0.165286 -0.145604 -0.000037 7 C 2 S 0.030560 0.022865 -0.455135 0.436750 0.000132 8 C 2 X -0.002518 0.003356 0.055116 0.147988 -0.003883 9 C 2 Y 0.000026 0.000018 -0.000438 0.000565 -0.133567 10 C 2 Z 0.000020 -0.000039 -0.000479 -0.001686 -0.376353 11 H 3 S 0.005070 -0.004875 -0.112644 -0.168768 -0.314512 12 H 4 S 0.005068 -0.004873 -0.112606 -0.168736 0.161797 13 H 5 S 0.005070 -0.004878 -0.112663 -0.168830 0.152714 14 H 6 S -0.005034 -0.004909 -0.112606 0.168742 0.185780 15 H 7 S -0.005035 -0.004911 -0.112646 0.168771 -0.313072 16 H 8 S -0.005036 -0.004914 -0.112669 0.168818 0.127297 6 7 8 9 10 -0.5705 -0.4709 -0.4587 -0.4586 0.6344 A A A A A 1 C 1 S -0.000288 0.022663 0.000033 -0.000607 -0.003079 2 C 1 S 0.000975 -0.096448 -0.000145 0.002537 0.018020 3 C 1 X -0.001645 -0.539670 -0.004503 0.007061 0.011576 4 C 1 Y 0.376055 0.006075 -0.148398 0.383723 0.630970 5 C 1 Z -0.134592 0.003809 -0.382517 -0.143429 -0.335660 6 C 2 S 0.000297 0.022667 0.000040 -0.000607 0.003091 7 C 2 S -0.001006 -0.096463 -0.000159 0.002530 -0.018102 8 C 2 X -0.001667 0.539670 0.004436 -0.007009 0.011713 9 C 2 Y 0.377514 -0.005946 0.140482 -0.383615 0.645887 10 C 2 Z -0.129331 -0.003687 0.384778 0.145625 -0.313612 11 H 3 S 0.001249 0.143737 -0.388791 -0.004846 0.090357 12 H 4 S 0.272080 0.148766 0.189145 0.335262 -0.654964 13 H 5 S -0.273370 0.137866 0.199995 -0.337594 0.556693 14 H 6 S -0.256332 0.148639 -0.233268 0.306221 0.521887 15 H 7 S -0.029770 0.143930 0.385764 0.048319 0.160993 16 H 8 S 0.286106 0.137790 -0.152077 -0.361751 -0.674866 11 12 13 14 15 0.6345 0.6791 0.7360 0.7893 0.8115 A A A A A 1 C 1 S 0.000591 0.106423 0.149375 -0.173048 -0.001204 2 C 1 S -0.003471 -0.612390 -0.968205 1.107373 0.007824 3 C 1 X -0.009227 -0.964469 0.445028 -0.263139 -0.000288 4 C 1 Y -0.345199 0.013218 -0.005751 -0.007522 -0.794206 5 C 1 Z -0.629830 0.006111 -0.002754 0.002537 0.316513 6 C 2 S -0.000519 -0.106445 0.149304 0.173095 -0.001396 7 C 2 S 0.003034 0.612529 -0.967770 -1.107687 0.009044 8 C 2 X -0.009430 -0.964405 -0.445095 -0.263246 0.000547 9 C 2 Y -0.303852 0.012860 0.005833 -0.005179 0.807965 10 C 2 Z -0.647085 0.006163 0.003258 0.006750 -0.275488 11 H 3 S 0.702179 -0.034096 0.521221 -0.546727 -0.029741 12 H 4 S -0.261807 -0.044460 0.526884 -0.546109 0.616578 13 H 5 S -0.438489 -0.021596 0.515450 -0.554366 -0.600646 14 H 6 S -0.474476 0.044117 0.526826 0.547029 0.569265 15 H 7 S 0.689428 0.034138 0.520917 0.546966 0.057300 16 H 8 S -0.216076 0.021678 0.515313 0.553704 -0.641857 16 0.8118 A 1 C 1 S 0.000456 2 C 1 S -0.002908 3 C 1 X -0.008176 4 C 1 Y -0.305423 5 C 1 Z -0.797318 6 C 2 S -0.000647 7 C 2 S 0.004150 8 C 2 X 0.009174 9 C 2 Y 0.286804 10 C 2 Z 0.805645 11 H 3 S 0.703235 12 H 4 S -0.336930 13 H 5 S -0.362350 14 H 6 S 0.410873 15 H 7 S -0.701568 16 H 8 S 0.284607 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1224756026 TWO ELECTRON ENERGY = 67.6721856823 NUCLEAR REPULSION ENERGY = 42.1485605795 ------------------ TOTAL ENERGY = -78.3017293407 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6721856823 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.7996905032 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1485605795 ------------------ TOTAL POTENTIAL ENERGY = -155.9789442413 TOTAL KINETIC ENERGY = 77.6772149006 VIRIAL RATIO (V/T) = 2.0080398665 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.008531 0.994449 0.718523 0.577578 0.555519 2 0.994256 1.008724 0.718540 0.577565 0.556487 3 -0.000468 -0.000525 0.093830 0.140789 0.295606 4 -0.000468 -0.000525 0.093712 0.140691 0.078127 5 -0.000468 -0.000526 0.093920 0.140950 0.069792 6 -0.000461 -0.000532 0.093709 0.140700 0.103024 7 -0.000461 -0.000532 0.093834 0.140796 0.292938 8 -0.000461 -0.000533 0.093933 0.140931 0.048508 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.556532 0.837064 0.465252 0.463734 2 0.555580 0.837058 0.463657 0.465323 3 0.000003 0.054473 0.357165 0.000056 4 0.221213 0.058180 0.084666 0.265188 5 0.223199 0.050290 0.094394 0.269553 6 0.196361 0.058084 0.128708 0.221183 7 0.002611 0.054613 0.351619 0.005513 8 0.244502 0.050238 0.054539 0.309451 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18254 1.01232 3 C 1 X 0.96169 0.99735 4 C 1 Y 1.02072 1.04602 5 C 1 Z 1.02021 1.04542 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18254 1.01232 8 C 2 X 0.96169 0.99735 9 C 2 Y 1.02029 1.04551 10 C 2 Z 1.02065 1.04594 11 H 3 S 0.94093 0.97118 12 H 4 S 0.94078 0.97108 13 H 5 S 0.94110 0.97132 14 H 6 S 0.94078 0.97107 15 H 7 S 0.94093 0.97118 16 H 8 S 0.94111 0.97132 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7229114 2 0.3585515 4.7229170 3 0.3853137 -0.0200676 0.6239655 4 0.3855058 -0.0200221 -0.0221492 0.6234299 5 0.3851031 -0.0201156 -0.0224627 -0.0223119 0.6245466 6 -0.0200181 0.3855121 0.0014594 0.0011805 -0.0063054 7 -0.0200657 0.3853125 -0.0063156 0.0014596 0.0011840 8 -0.0201203 0.3851016 0.0011844 -0.0063095 0.0014667 6 7 8 6 0.6234041 7 -0.0221487 0.6239729 8 -0.0223086 -0.0224693 0.6245632 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.177181 -0.177181 6.086420 -0.086420 2 C 6.177189 -0.177189 6.086426 -0.086426 3 H 0.940928 0.059072 0.971182 0.028818 4 H 0.940783 0.059217 0.971077 0.028923 5 H 0.941105 0.058895 0.971319 0.028681 6 H 0.940775 0.059225 0.971071 0.028929 7 H 0.940930 0.059070 0.971184 0.028816 8 H 0.941108 0.058892 0.971322 0.028678 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.548 1.004 1 3 1.085 0.986 1 4 1.085 0.986 1 5 1.086 0.986 2 6 1.085 0.986 2 7 1.085 0.986 2 8 1.086 0.986 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.996 0.996 0.000 5 H 0.997 0.997 0.000 6 H 0.996 0.996 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000004 0.000134 0.000273 0.000304 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.31% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.27% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3017293407 -9.127686512E-06 1.667263717E-03-5.695308915E-04 7.878688633E-06-1.752777496E-03 4.377225031E-04 7.870162218E-06-1.110410185E-03 4.081153172E-04 9.898809239E-06 -2.693727179E-06 3.748615771E-06-3.909390308E-06 1.173026926E-05-1.367083846E-05 -9.660064313E-06 2.002585284E-05 9.437850009E-06 4.625408467E-07 1.167598925E-03 -2.848177871E-04-3.413060712E-06-7.373562531E-07 8.995231071E-06 4.110401543E-06 1.342953990E-04 2.725079333E-04 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.23% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -53.88430 COORD 2= 0.00000 HAS ENERGY VALUE -78.3017293407 C -0.7738417421 0.0008497919 0.0078265552 C 0.7738387494 -0.0008902335 -0.0078868481 H -1.1549005539 0.3437460160 0.9646089430 H -1.1740333857 0.6491244157 -0.7651767858 H -1.1660316906 -0.9972046073 -0.1610909101 H 1.1629412928 -0.9698686784 -0.3038317731 H 1.1752504471 0.2375420904 0.9720227071 H 1.1568095249 0.7371423729 -0.7058142145 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.10810371 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00727497 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00011307 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.1602853 9.1836720 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7664032789 0.0012060800 -0.0006514843 C 6.0 0.7639666209 -0.0608837030 0.0049032163 H 1.0 -1.1417500667 0.6672891131 0.8100929684 H 1.0 -1.1463563947 0.3952763009 -0.9713548803 H 1.0 -1.2075905395 -1.0102113742 0.1548693959 H 1.0 1.1392976329 -0.7273295491 -0.8055503305 H 1.0 1.1802583569 0.4350130922 0.9119359341 H 1.0 1.2051538815 0.9505337511 -0.1506176639 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.1602853 9.1836720 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 9.1836720 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 902.49%, TOTAL = 85.82% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04777319E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.35% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.136205311 -78.136205311 0.120652811 0.083969923 0.000000000 1.000000000 2 1 0 -78.186939868 -0.050734557 0.069275406 0.031015349 0.000000000 1.000000000 3 2 0 -78.195338741 -0.008398873 0.006845078 0.002633193 0.000000000 1.000000000 4 3 0 -78.195490412 -0.000151671 0.004962716 0.001175691 0.000000000 1.000000000 5 4 0 -78.195523970 -0.000033559 0.000709720 0.000218608 0.000000000 1.000000000 6 5 0 -78.195524731 -0.000000761 0.000267576 0.000071832 0.000000000 1.000000000 7 6 0 -78.195524825 -0.000000094 0.000022182 0.000012741 0.000000000 1.000000000 8 7 0 -78.195524827 -0.000000002 0.000010299 0.000003922 0.000000000 1.000000000 9 8 0 -78.195524827 0.000000000 0.000001022 0.000000338 0.000000000 1.000000000 10 9 0 -78.195524827 0.000000000 0.000000296 0.000000122 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1955248271 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.77% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.62% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 249.13%, TOTAL = 85.75% NSERCH= 0 ENERGY= -78.1955248 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0235430 -0.0041940 -0.0005679 2 C 6.0 -0.0185530 -0.1021930 0.0039720 3 H 1.0 -0.0070858 0.0144032 0.0176787 4 H 1.0 -0.0053973 0.0095075 -0.0195631 5 H 1.0 -0.0090853 -0.0210637 0.0025754 6 H 1.0 -0.0147079 -0.0026349 -0.0498818 7 H 1.0 -0.0026669 0.1166722 -0.0538319 8 H 1.0 0.0339531 -0.0104972 0.0996186 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0020281 2 STRETCH 3 1 1.1143870 0.0238573 3 BEND 3 1 2 110.9854990 -0.0021301 4 STRETCH 4 1 1.1144150 0.0222424 5 BEND 4 1 2 110.9869450 -0.0047752 6 TORSION 4 1 2 3 119.9932530 -0.0030273 7 STRETCH 5 1 1.1143600 0.0230743 8 BEND 5 1 2 110.9948120 -0.0001186 9 TORSION 5 1 2 3 -120.0061940 -0.0012889 10 STRETCH 6 2 1.1143870 0.0328993 11 BEND 6 2 1 110.9854990 -0.0598880 12 TORSION 6 2 1 3 179.9743770 0.0563157 13 STRETCH 7 2 1.1144150 0.0071067 14 BEND 7 2 1 110.9869450 -0.0228600 15 TORSION 7 2 1 3 9.1836720 -0.2514095 16 STRETCH 8 2 1.1143600 -0.0099879 17 BEND 8 2 1 110.9948120 0.0863668 18 TORSION 8 2 1 3 -59.9938060 0.1906652 MAXIMUM GRADIENT = 0.1906652 RMS GRADIENT = 0.0547542 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.944811 TRIM/QA LAMBDA FOR NON-TS MODES = -0.52691169 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01122086 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00005437 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.64% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665335038 0.0065461639 -0.0007888267 C 6.0 0.7646538468 -0.0629578494 0.0145691185 H 1.0 -1.1441625199 0.6205020115 0.8296967866 H 1.0 -1.1384160272 0.4447394932 -0.9395093359 H 1.0 -1.2077789533 -0.9965393961 0.0960515650 H 1.0 1.2152562436 -0.7148024591 -0.7397936367 H 1.0 1.2046069017 0.3721065721 0.9361559218 H 1.0 1.0928751102 0.9456781514 -0.3466808106 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8966496 1.5328409 2 STRETCH 3 1 2.0780560 1.0996599 3 BEND 3 1 2 1.9399046 111.1483440 4 STRETCH 4 1 2.0799921 1.1006844 5 BEND 4 1 2 1.9434593 111.3520131 6 TORSION 4 1 2 3 2.0981740 120.2165125 7 STRETCH 5 1 2.0789188 1.1001165 8 BEND 5 1 2 1.9373832 111.0038780 9 TORSION 5 1 2 3 -2.0928442 -119.9111427 10 STRETCH 6 2 2.0675081 1.0940782 11 BEND 6 2 1 2.0169716 115.5639618 12 TORSION 6 2 1 3 3.0686588 175.8211979 13 STRETCH 7 2 2.0976488 1.1100279 14 BEND 7 2 1 1.9675900 112.7346012 15 TORSION 7 2 1 3 0.1602853 9.1836720 16 STRETCH 8 2 2.1174862 1.1205255 17 BEND 8 2 1 1.8219851 104.3920564 18 TORSION 8 2 1 3 -1.2925037 -74.0550090 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5328409 H 1 1.0996599 2 111.1483440 H 1 1.1006844 2 111.3520131 3 120.2165125 0 H 1 1.1001165 2 111.0038780 3 -119.9111427 0 H 2 1.0940782 1 115.5639618 3 175.8211979 0 H 2 1.1100279 1 112.7346012 3 9.1836720 0 H 2 1.1205255 1 104.3920564 3 -74.0550090 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5328409 * 1.0996599 * 1.1006844 * 2 C 1.5328409 * 0.0000000 2.1852072 * 2.1885377 * 3 H 1.0996599 * 2.1852072 * 0.0000000 1.7779246 * 4 H 1.1006844 * 2.1885377 * 1.7779246 * 0.0000000 5 H 1.1001165 * 2.1837365 * 1.7768245 * 1.7760863 * 6 H 2.2347176 * 1.0940782 * 3.1326020 2.6313869 * 7 H 2.2128928 * 1.1100279 * 2.3642656 * 3.0021912 8 H 2.1116369 * 1.1205255 * 2.5483212 * 2.3624236 * H H H H 1 C 1.1001165 * 2.2347176 * 2.2128928 * 2.1116369 * 2 C 2.1837365 * 1.0940782 * 1.1100279 * 1.1205255 * 3 H 1.7768245 * 3.1326020 2.3642656 * 2.5483212 * 4 H 1.7760863 * 2.6313869 * 3.0021912 2.3624236 * 5 H 0.0000000 2.5785873 * 2.8980291 * 3.0432269 6 H 2.5785873 * 0.0000000 1.9975714 * 1.7107632 * 7 H 2.8980291 * 1.9975714 * 0.0000000 1.4096590 * 8 H 3.0432269 1.7107632 * 1.4096590 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.56% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06300002E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9101 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.00% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.244666348 -78.244666348 0.042473954 0.012911248 0.000000000 1.000000000 2 1 0 -78.247985379 -0.003319031 0.020084867 0.004179106 0.000000000 1.000000000 3 2 0 -78.248369321 -0.000383942 0.000455643 0.000314692 0.000000000 1.000000000 4 3 0 -78.248370465 -0.000001144 0.000194533 0.000105787 0.000000000 1.000000000 5 4 0 -78.248370564 -0.000000099 0.000020982 0.000008611 0.000000000 1.000000000 6 5 0 -78.248370566 -0.000000001 0.000004965 0.000001962 0.000000000 1.000000000 7 6 0 -78.248370566 0.000000000 0.000000705 0.000000228 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2483705656 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 270.77%, TOTAL = 86.16% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.00% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.41% NSERCH= 1 ENERGY= -78.2483706 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0180332 0.0148800 -0.0037544 2 C 6.0 -0.0223036 -0.1305194 0.0186909 3 H 1.0 -0.0054404 0.0062872 0.0092010 4 H 1.0 -0.0049636 0.0061986 -0.0097145 5 H 1.0 -0.0024807 -0.0108926 -0.0001361 6 H 1.0 -0.0053121 0.0155099 -0.0351492 7 H 1.0 0.0000200 0.0824231 -0.0198002 8 H 1.0 0.0224472 0.0161132 0.0406626 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5328409 -0.0043519 2 STRETCH 3 1 1.0996599 0.0123272 3 BEND 3 1 2 111.1483440 0.0026291 4 STRETCH 4 1 1.1006844 0.0124298 5 BEND 4 1 2 111.3520131 0.0018112 6 TORSION 4 1 2 3 120.2165125 -0.0028563 7 STRETCH 5 1 1.1001165 0.0109149 8 BEND 5 1 2 111.0038780 -0.0042907 9 TORSION 5 1 2 3 -119.9111427 -0.0023186 10 STRETCH 6 2 1.0940782 0.0128067 11 BEND 6 2 1 115.5639618 -0.0272460 12 TORSION 6 2 1 3 175.8211979 0.0637028 13 STRETCH 7 2 1.1100279 0.0158740 14 BEND 7 2 1 112.7346012 -0.0228584 15 TORSION 7 2 1 3 9.1836720 -0.1597117 16 STRETCH 8 2 1.1205255 0.0079701 17 BEND 8 2 1 104.3920564 0.0439814 18 TORSION 8 2 1 3 -74.0550090 0.0899190 MAXIMUM GRADIENT = 0.0899190 RMS GRADIENT = 0.0301007 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0528457385 PREDICTED ENERGY CHANGE WAS -0.0585435200 RATIO= 0.903 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.568985 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02810794 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01966434 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00013055 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.32% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7728929685 0.0088521496 -0.0033957443 C 6.0 0.7692971181 -0.0438983859 0.0171420615 H 1.0 -1.1310180107 0.5206490252 0.8774012498 H 1.0 -1.1113067783 0.5212895516 -0.8911394026 H 1.0 -1.2290059539 -0.9743623046 -0.0038364797 H 1.0 1.2899466239 -0.8106435438 -0.5352390186 H 1.0 1.3033349125 0.2577842786 0.8920965071 H 1.0 0.9208643822 0.9025726149 -0.5029578356 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9162795 1.5432287 2 STRETCH 3 1 2.0405481 1.0798115 3 BEND 3 1 2 1.9142888 109.6806668 4 STRETCH 4 1 2.0398583 1.0794465 5 BEND 4 1 2 1.9182105 109.9053645 6 TORSION 4 1 2 3 2.1125550 121.0404844 7 STRETCH 5 1 2.0481963 1.0838588 8 BEND 5 1 2 1.9709258 112.9257287 9 TORSION 5 1 2 3 -2.0788901 -119.1116270 10 STRETCH 6 2 2.0388901 1.0789342 11 BEND 6 2 1 2.0940629 119.9809682 12 TORSION 6 2 1 3 2.7260654 156.1920405 13 STRETCH 7 2 2.0192270 1.0685289 14 BEND 7 2 1 2.0952015 120.0462017 15 TORSION 7 2 1 3 0.1602853 9.1836720 16 STRETCH 8 2 2.0608275 1.0905429 17 BEND 8 2 1 1.6738553 95.9048443 18 TORSION 8 2 1 3 -1.5591745 -89.3341171 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5432287 H 1 1.0798115 2 109.6806668 H 1 1.0794465 2 109.9053645 3 121.0404844 0 H 1 1.0838588 2 112.9257287 3 -119.1116270 0 H 2 1.0789342 1 119.9809682 3 156.1920405 0 H 2 1.0685289 1 120.0462017 3 9.1836720 0 H 2 1.0905429 1 95.9048443 3 -89.3341171 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5432287 * 1.0798115 * 1.0794465 * 2 C 1.5432287 * 0.0000000 2.1610084 * 2.1635812 * 3 H 1.0798115 * 2.1610084 * 0.0000000 1.7686506 * 4 H 1.0794465 * 2.1635812 * 1.7686506 * 0.0000000 5 H 1.0838588 * 2.2044088 * 1.7381716 * 1.7430244 * 6 H 2.2824850 * 1.0789342 * 3.1030569 2.7688858 * 7 H 2.2747738 * 1.0685289 * 2.4485481 * 3.0132806 8 H 1.9791697 * 1.0905429 * 2.5022946 * 2.1037541 * H H H H 1 C 1.0838588 * 2.2824850 * 2.2747738 * 1.9791697 * 2 C 2.2044088 * 1.0789342 * 1.0685289 * 1.0905429 * 3 H 1.7381716 * 3.1030569 2.4485481 * 2.5022946 * 4 H 1.7430244 * 2.7688858 * 3.0132806 2.1037541 * 5 H 0.0000000 2.5795958 * 2.9552718 * 2.8972313 * 6 H 2.5795958 * 0.0000000 1.7829762 * 1.7528187 * 7 H 2.9552718 * 1.7829762 * 0.0000000 1.5837337 * 8 H 2.8972313 * 1.7528187 * 1.5837337 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.26% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08823293E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 308.76%, TOTAL = 86.46% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.274122084 -78.274122084 0.039812830 0.020161801 0.000000000 1.000000000 2 1 0 -78.279917060 -0.005794977 0.017318334 0.006014975 0.000000000 1.000000000 3 2 0 -78.280473546 -0.000556486 0.000788351 0.000365960 0.000000000 1.000000000 4 3 0 -78.280475430 -0.000001884 0.000238713 0.000118040 0.000000000 1.000000000 5 4 0 -78.280475580 -0.000000149 0.000036904 0.000016431 0.000000000 1.000000000 6 5 0 -78.280475583 -0.000000003 0.000007223 0.000003125 0.000000000 1.000000000 7 6 0 -78.280475583 0.000000000 0.000000705 0.000000387 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2804755830 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.04% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.89% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.33% NSERCH= 2 ENERGY= -78.2804756 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0009647 0.0349595 -0.0198200 2 C 6.0 0.0006355 -0.0750933 0.0380942 3 H 1.0 0.0035617 -0.0067733 -0.0013890 4 H 1.0 0.0017003 -0.0033775 0.0023483 5 H 1.0 0.0009880 0.0033748 -0.0010273 6 H 1.0 0.0070615 0.0101442 -0.0025728 7 H 1.0 0.0069645 0.0271663 -0.0341132 8 H 1.0 -0.0199468 0.0095993 0.0184797 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5432287 -0.0040538 2 STRETCH 3 1 1.0798115 -0.0055246 3 BEND 3 1 2 109.6806668 -0.0041432 4 STRETCH 4 1 1.0794465 -0.0040676 5 BEND 4 1 2 109.9053645 -0.0010000 6 TORSION 4 1 2 3 121.0404844 0.0033367 7 STRETCH 5 1 1.0838588 -0.0034768 8 BEND 5 1 2 112.9257287 0.0011031 9 TORSION 5 1 2 3 -119.1116270 -0.0019262 10 STRETCH 6 2 1.0789342 -0.0024842 11 BEND 6 2 1 119.9809682 0.0186357 12 TORSION 6 2 1 3 156.1920405 0.0147416 13 STRETCH 7 2 1.0685289 -0.0167825 14 BEND 7 2 1 120.0462017 0.0326114 15 TORSION 7 2 1 3 9.1836720 -0.0655802 16 STRETCH 8 2 1.0905429 -0.0032544 17 BEND 8 2 1 95.9048443 -0.0407750 18 TORSION 8 2 1 3 -89.3341171 0.0424806 MAXIMUM GRADIENT = 0.0424806 RMS GRADIENT = 0.0174858 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0321050174 PREDICTED ENERGY CHANGE WAS -0.0340688371 RATIO= 0.942 NR STEP HAS LENGTH = 0.389319 RADIUS OF STEP TAKEN= 0.38932 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01288667 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003209 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.25% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7778188908 0.0029424589 0.0017773686 C 6.0 0.7760937217 -0.0192134298 0.0095585902 H 1.0 -1.1476658337 0.4310618087 0.9233500136 H 1.0 -1.1240435670 0.5880216636 -0.8345778046 H 1.0 -1.2241771383 -0.9822673592 -0.0643009617 H 1.0 1.2447763091 -0.8674855104 -0.4630324897 H 1.0 1.2208602069 0.2352940671 0.9575777528 H 1.0 1.0507913172 0.7891110759 -0.6539917646 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9368045 1.5540900 2 STRETCH 3 1 2.0435001 1.0813737 3 BEND 3 1 2 1.9212820 110.0813483 4 STRETCH 4 1 2.0367699 1.0778122 5 BEND 4 1 2 1.9100853 109.4398271 6 TORSION 4 1 2 3 2.1048167 120.5971120 7 STRETCH 5 1 2.0477521 1.0836237 8 BEND 5 1 2 1.9814504 113.5287467 9 TORSION 5 1 2 3 -2.0645369 -118.2892533 10 STRETCH 6 2 2.0375518 1.0782260 11 BEND 6 2 1 2.0304650 116.3370753 12 TORSION 6 2 1 3 2.5140374 144.0437321 13 STRETCH 7 2 2.0364652 1.0776510 14 BEND 7 2 1 1.9973207 114.4380471 15 TORSION 7 2 1 3 0.1602853 9.1836720 16 STRETCH 8 2 2.0433055 1.0812707 17 BEND 8 2 1 1.8134623 103.9037370 18 TORSION 8 2 1 3 -1.8274290 -104.7039685 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5540900 H 1 1.0813737 2 110.0813483 H 1 1.0778122 2 109.4398271 3 120.5971120 0 H 1 1.0836237 2 113.5287467 3 -118.2892533 0 H 2 1.0782260 1 116.3370753 3 144.0437321 0 H 2 1.0776510 1 114.4380471 3 9.1836720 0 H 2 1.0812707 1 103.9037370 3 -104.7039685 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5540900 * 1.0813737 * 1.0778122 * 2 C 1.5540900 * 0.0000000 2.1768356 * 2.1660615 * 3 H 1.0813737 * 2.1768356 * 0.0000000 1.7650792 * 4 H 1.0778122 * 2.1660615 * 1.7650792 * 0.0000000 5 H 1.0836237 * 2.2212635 * 1.7259223 * 1.7519020 * 6 H 2.2504632 * 1.0782260 * 3.0548422 2.8049696 * 7 H 2.2276130 * 1.0776510 * 2.3768492 * 2.9723412 * 8 H 2.0956883 * 1.0812707 * 2.7293626 * 2.1915645 * H H H H 1 C 1.0836237 * 2.2504632 * 2.2276130 * 2.0956883 * 2 C 2.2212635 * 1.0782260 * 1.0776510 * 1.0812707 * 3 H 1.7259223 * 3.0548422 2.3768492 * 2.7293626 * 4 H 1.7519020 * 2.8049696 * 2.9723412 * 2.1915645 * 5 H 0.0000000 2.5035760 * 2.9163161 * 2.9429574 * 6 H 2.5035760 * 0.0000000 1.7985628 * 1.6788114 * 7 H 2.9163161 * 1.7985628 * 0.0000000 1.7125399 * 8 H 2.9429574 * 1.6788114 * 1.7125399 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.20% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08339252E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 306.25%, TOTAL = 86.37% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.290771150 -78.290771150 0.039948171 0.018895850 0.000000000 1.000000000 2 1 0 -78.295607626 -0.004836476 0.017778645 0.005768890 0.000000000 1.000000000 3 2 0 -78.296129057 -0.000521431 0.000781020 0.000329526 0.000000000 1.000000000 4 3 0 -78.296130081 -0.000001024 0.000310252 0.000084302 0.000000000 1.000000000 5 4 0 -78.296130162 -0.000000081 0.000016227 0.000008306 0.000000000 1.000000000 6 5 0 -78.296130163 -0.000000001 0.000004093 0.000001818 0.000000000 1.000000000 7 6 0 -78.296130163 0.000000000 0.000000762 0.000000300 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2961301629 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.96% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.81% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 254.79%, TOTAL = 86.88% NSERCH= 3 ENERGY= -78.2961302 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0094231 0.0165247 -0.0133743 2 C 6.0 0.0080271 -0.0302408 0.0292840 3 H 1.0 0.0018581 -0.0070699 -0.0008017 4 H 1.0 0.0049685 -0.0032345 0.0032116 5 H 1.0 -0.0029044 0.0040769 0.0027988 6 H 1.0 0.0045965 0.0162828 -0.0105220 7 H 1.0 0.0004825 0.0115676 -0.0097510 8 H 1.0 -0.0076052 -0.0079068 -0.0008453 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5540900 0.0056880 2 STRETCH 3 1 1.0813737 -0.0041177 3 BEND 3 1 2 110.0813483 -0.0011768 4 STRETCH 4 1 1.0778122 -0.0058439 5 BEND 4 1 2 109.4398271 -0.0066637 6 TORSION 4 1 2 3 120.5971120 0.0014959 7 STRETCH 5 1 1.0836237 -0.0026810 8 BEND 5 1 2 113.5287467 0.0089750 9 TORSION 5 1 2 3 -118.2892533 0.0047842 10 STRETCH 6 2 1.0782260 -0.0062003 11 BEND 6 2 1 116.3370753 0.0160557 12 TORSION 6 2 1 3 144.0437321 0.0314397 13 STRETCH 7 2 1.0776510 -0.0056470 14 BEND 7 2 1 114.4380471 0.0058269 15 TORSION 7 2 1 3 9.1836720 -0.0254919 16 STRETCH 8 2 1.0812707 -0.0073243 17 BEND 8 2 1 103.9037370 -0.0120740 18 TORSION 8 2 1 3 -104.7039685 -0.0113092 MAXIMUM GRADIENT = 0.0314397 RMS GRADIENT = 0.0103278 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0156545799 PREDICTED ENERGY CHANGE WAS -0.0124839978 RATIO= 1.254 GDIIS STEP HAS LENGTH = 0.365679 RADIUS OF STEP TAKEN= 0.36568 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01264628 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00011732 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.79% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7728573708 0.0015007113 0.0053018327 C 6.0 0.7753258978 0.0000832660 -0.0063971204 H 1.0 -1.1490125474 0.3612768118 0.9585982281 H 1.0 -1.1787304486 0.6399602910 -0.7727230698 H 1.0 -1.1584027612 -1.0012876908 -0.1445186524 H 1.0 1.1592521352 -0.9722708164 -0.2970644692 H 1.0 1.1705328817 0.2036843425 0.9903022623 H 1.0 1.1269684120 0.7497769918 -0.7215528258 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9257271 1.5482281 2 STRETCH 3 1 2.0525119 1.0861425 3 BEND 3 1 2 1.9318364 110.6860745 4 STRETCH 4 1 2.0507546 1.0852126 5 BEND 4 1 2 1.9488515 111.6609666 6 TORSION 4 1 2 3 2.0950539 120.0377468 7 STRETCH 5 1 2.0498747 1.0847470 8 BEND 5 1 2 1.9321320 110.7030083 9 TORSION 5 1 2 3 -2.0834363 -119.3721084 10 STRETCH 6 2 2.0504698 1.0850619 11 BEND 6 2 1 1.9354901 110.8954164 12 TORSION 6 2 1 3 2.2201717 127.2064658 13 STRETCH 7 2 2.0623585 1.0913531 14 BEND 7 2 1 1.9337568 110.7961045 15 TORSION 7 2 1 3 0.1602853 9.1836720 16 STRETCH 8 2 2.0676236 1.0941393 17 BEND 8 2 1 1.9025375 109.0073669 18 TORSION 8 2 1 3 -1.9689814 -112.8143245 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5482281 H 1 1.0861425 2 110.6860745 H 1 1.0852126 2 111.6609666 3 120.0377468 0 H 1 1.0847470 2 110.7030083 3 -119.3721084 0 H 2 1.0850619 1 110.8954164 3 127.2064658 0 H 2 1.0913531 1 110.7961045 3 9.1836720 0 H 2 1.0941393 1 109.0073669 3 -112.8143245 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5482281 * 1.0861425 * 1.0852126 * 2 C 1.5482281 * 0.0000000 2.1828319 * 2.1943186 * 3 H 1.0861425 * 2.1828319 * 0.0000000 1.7538589 * 4 H 1.0852126 * 2.1943186 * 1.7538589 * 0.0000000 5 H 1.0847470 * 2.1820009 * 1.7531506 * 1.7574837 * 6 H 2.1846518 * 1.0850619 * 2.9467141 * 2.8795317 * 7 H 2.1881201 * 1.0913531 * 2.3251089 * 2.9694500 * 8 H 2.1673885 * 1.0941393 * 2.8555086 * 2.3088797 * H H H H 1 C 1.0847470 * 2.1846518 * 2.1881201 * 2.1673885 * 2 C 2.1820009 * 1.0850619 * 1.0913531 * 1.0941393 * 3 H 1.7531506 * 2.9467141 * 2.3251089 * 2.8555086 * 4 H 1.7574837 * 2.8795317 * 2.9694500 * 2.3088797 * 5 H 0.0000000 2.3228509 * 2.8572220 * 2.9363442 * 6 H 2.3228509 * 0.0000000 1.7436487 * 1.7738887 * 7 H 2.8572220 * 1.7436487 * 0.0000000 1.7973767 * 8 H 2.9363442 * 1.7738887 * 1.7973767 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.73% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07672454E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.29% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.295987421 -78.295987421 0.040363863 0.020012744 0.000000000 1.000000000 2 1 0 -78.300632825 -0.004645404 0.018557482 0.006583421 0.000000000 1.000000000 3 2 0 -78.301168065 -0.000535240 0.000857668 0.000434849 0.000000000 1.000000000 4 3 0 -78.301169278 -0.000001214 0.000319072 0.000069647 0.000000000 1.000000000 5 4 0 -78.301169352 -0.000000074 0.000011211 0.000006347 0.000000000 1.000000000 6 5 0 -78.301169353 -0.000000001 0.000002854 0.000001683 0.000000000 1.000000000 7 6 0 -78.301169353 0.000000000 0.000000427 0.000000228 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3011693529 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.75% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 248.58%, TOTAL = 86.79% NSERCH= 4 ENERGY= -78.3011694 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002392 0.0022929 -0.0048901 2 C 6.0 0.0026447 -0.0034487 0.0012894 3 H 1.0 0.0007561 -0.0002700 0.0009771 4 H 1.0 -0.0008216 0.0007307 0.0008140 5 H 1.0 0.0016134 0.0000967 0.0001731 6 H 1.0 -0.0004375 -0.0007097 0.0040766 7 H 1.0 0.0003773 -0.0042527 0.0068054 8 H 1.0 -0.0043715 0.0055607 -0.0092456 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5482281 -0.0018064 2 STRETCH 3 1 1.0861425 0.0005063 3 BEND 3 1 2 110.6860745 -0.0020355 4 STRETCH 4 1 1.0852126 0.0001536 5 BEND 4 1 2 111.6609666 0.0017029 6 TORSION 4 1 2 3 120.0377468 -0.0020515 7 STRETCH 5 1 1.0847470 -0.0006867 8 BEND 5 1 2 110.7030083 -0.0030003 9 TORSION 5 1 2 3 -119.3721084 0.0003229 10 STRETCH 6 2 1.0850619 -0.0006109 11 BEND 6 2 1 110.8954164 -0.0005482 12 TORSION 6 2 1 3 127.2064658 -0.0078679 13 STRETCH 7 2 1.0913531 0.0055585 14 BEND 7 2 1 110.7961045 -0.0036262 15 TORSION 7 2 1 3 9.1836720 0.0106570 16 STRETCH 8 2 1.0941393 0.0084483 17 BEND 8 2 1 109.0073669 -0.0154350 18 TORSION 8 2 1 3 -112.8143245 -0.0056690 MAXIMUM GRADIENT = 0.0154350 RMS GRADIENT = 0.0051248 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0050391900 PREDICTED ENERGY CHANGE WAS -0.0060096582 RATIO= 0.839 GDIIS STEP HAS LENGTH = 0.072957 RADIUS OF STEP TAKEN= 0.07296 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00050815 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.65% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7748648996 0.0010843147 0.0066007882 C 6.0 0.7737295779 -0.0005891570 -0.0056025935 H 1.0 -1.1584462740 0.3704937938 0.9518882104 H 1.0 -1.1783724992 0.6252247174 -0.7840104598 H 1.0 -1.1679341628 -1.0004762079 -0.1346714452 H 1.0 1.1697179394 -0.9590136648 -0.3253709904 H 1.0 1.1894191482 0.2113210369 0.9731459519 H 1.0 1.1591339305 0.7465546448 -0.6928665313 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9265120 1.5486435 2 STRETCH 3 1 2.0503018 1.0849730 3 BEND 3 1 2 1.9398814 111.1470183 4 STRETCH 4 1 2.0505364 1.0850971 5 BEND 4 1 2 1.9462896 111.5141774 6 TORSION 4 1 2 3 2.1023436 120.4554164 7 STRETCH 5 1 2.0506661 1.0851658 8 BEND 5 1 2 1.9392634 111.1116072 9 TORSION 5 1 2 3 -2.0871419 -119.5844220 10 STRETCH 6 2 2.0507109 1.0851895 11 BEND 6 2 1 1.9478335 111.6026361 12 TORSION 6 2 1 3 2.2632656 129.6755648 13 STRETCH 7 2 2.0489830 1.0842751 14 BEND 7 2 1 1.9563192 112.0888363 15 TORSION 7 2 1 3 0.1602853 9.1836720 16 STRETCH 8 2 2.0519781 1.0858601 17 BEND 8 2 1 1.9381669 111.0487852 18 TORSION 8 2 1 3 -1.9387196 -111.0804492 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5486435 H 1 1.0849730 2 111.1470183 H 1 1.0850971 2 111.5141774 3 120.4554164 0 H 1 1.0851658 2 111.1116072 3 -119.5844220 0 H 2 1.0851895 1 111.6026361 3 129.6755648 0 H 2 1.0842751 1 112.0888363 3 9.1836720 0 H 2 1.0858601 1 111.0487852 3 -111.0804492 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5486435 * 1.0849730 * 1.0850971 * 2 C 1.5486435 * 0.0000000 2.1881030 * 2.1927755 * 3 H 1.0849730 * 2.1881030 * 0.0000000 1.7546023 * 4 H 1.0850971 * 2.1927755 * 1.7546023 * 0.0000000 5 H 1.0851658 * 2.1878051 * 1.7493601 * 1.7506152 * 6 H 2.1939453 * 1.0851895 * 2.9697356 * 2.8694407 * 7 H 2.1992773 * 1.0842751 * 2.3533508 * 2.9774741 * 8 H 2.1875402 * 1.0858601 * 2.8666737 * 2.3424270 * H H H H 1 C 1.0851658 * 2.1939453 * 2.1992773 * 2.1875402 * 2 C 2.1878051 * 1.0851895 * 1.0842751 * 1.0858601 * 3 H 1.7493601 * 2.9697356 * 2.3533508 * 2.8666737 * 4 H 1.7506152 * 2.8694407 * 2.9774741 * 2.3424270 * 5 H 0.0000000 2.3457841 * 2.8727733 * 2.9629284 * 6 H 2.3457841 * 0.0000000 1.7482041 * 1.7447430 * 7 H 2.8727733 * 1.7482041 * 0.0000000 1.7501399 * 8 H 2.9629284 * 1.7447430 * 1.7501399 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.59% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07747978E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.13% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301677185 -78.301677185 0.005447718 0.002741784 0.000000000 1.000000000 2 1 0 -78.301781947 -0.000104762 0.002502502 0.000922349 0.000000000 1.000000000 3 2 0 -78.301792084 -0.000010136 0.000142115 0.000080571 0.000000000 1.000000000 4 3 0 -78.301792142 -0.000000058 0.000040160 0.000018807 0.000000000 1.000000000 5 4 0 -78.301792145 -0.000000003 0.000003147 0.000001808 0.000000000 1.000000000 6 5 0 -78.301792145 0.000000000 0.000000479 0.000000303 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3017921448 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.16% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.65% NSERCH= 5 ENERGY= -78.3017921 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0008955 0.0019781 -0.0017218 2 C 6.0 -0.0019593 -0.0008865 0.0042625 3 H 1.0 -0.0000680 -0.0013959 -0.0001402 4 H 1.0 -0.0009370 -0.0004199 0.0005061 5 H 1.0 -0.0003678 0.0007118 -0.0002996 6 H 1.0 0.0016668 0.0011907 0.0002487 7 H 1.0 0.0018371 -0.0000553 -0.0019993 8 H 1.0 0.0007237 -0.0011230 -0.0008563 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5486435 0.0022561 2 STRETCH 3 1 1.0849730 -0.0005734 3 BEND 3 1 2 111.1470183 0.0005984 4 STRETCH 4 1 1.0850971 -0.0002618 5 BEND 4 1 2 111.5141774 0.0022846 6 TORSION 4 1 2 3 120.4554164 0.0000436 7 STRETCH 5 1 1.0851658 -0.0004847 8 BEND 5 1 2 111.1116072 0.0011888 9 TORSION 5 1 2 3 -119.5844220 -0.0007668 10 STRETCH 6 2 1.0851895 -0.0005167 11 BEND 6 2 1 111.6026361 0.0040886 12 TORSION 6 2 1 3 129.6755648 0.0002395 13 STRETCH 7 2 1.0842751 -0.0011112 14 BEND 7 2 1 112.0888363 0.0050213 15 TORSION 7 2 1 3 9.1836720 -0.0006975 16 STRETCH 8 2 1.0858601 0.0000262 17 BEND 8 2 1 111.0487852 0.0015879 18 TORSION 8 2 1 3 -111.0804492 -0.0026526 MAXIMUM GRADIENT = 0.0050213 RMS GRADIENT = 0.0019199 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0006227919 PREDICTED ENERGY CHANGE WAS -0.0007086049 RATIO= 0.879 GDIIS STEP HAS LENGTH = 0.028607 RADIUS OF STEP TAKEN= 0.02861 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007739 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000019 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.58% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7728372893 0.0009537069 0.0070604767 C 6.0 0.7728972210 -0.0011653579 -0.0061810829 H 1.0 -1.1545307776 0.3741134799 0.9520535526 H 1.0 -1.1668849878 0.6238437719 -0.7893976340 H 1.0 -1.1633109197 -1.0030208364 -0.1282856168 H 1.0 1.1578379769 -0.9613396006 -0.3351909423 H 1.0 1.1748738273 0.2154363703 0.9776168995 H 1.0 1.1513012839 0.7534869854 -0.6872669817 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9211248 1.5457927 2 STRETCH 3 1 2.0509842 1.0853341 3 BEND 3 1 2 1.9386351 111.0756065 4 STRETCH 4 1 2.0506891 1.0851779 5 BEND 4 1 2 1.9364975 110.9531324 6 TORSION 4 1 2 3 2.1035318 120.5234914 7 STRETCH 5 1 2.0516832 1.0857040 8 BEND 5 1 2 1.9361730 110.9345399 9 TORSION 5 1 2 3 -2.0847856 -119.4494188 10 STRETCH 6 2 2.0513423 1.0855236 11 BEND 6 2 1 1.9373589 111.0024897 12 TORSION 6 2 1 3 2.2747879 130.3357446 13 STRETCH 7 2 2.0495994 1.0846013 14 BEND 7 2 1 1.9418137 111.2577302 15 TORSION 7 2 1 3 0.1602853 9.1836718 16 STRETCH 8 2 2.0497804 1.0846971 17 BEND 8 2 1 1.9318592 110.6873788 18 TORSION 8 2 1 3 -1.9254699 -110.3212993 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5457927 H 1 1.0853341 2 111.0756065 H 1 1.0851779 2 110.9531324 3 120.5234914 0 H 1 1.0857040 2 110.9345399 3 -119.4494188 0 H 2 1.0855236 1 111.0024897 3 130.3357446 0 H 2 1.0846013 1 111.2577302 3 9.1836718 0 H 2 1.0846971 1 110.6873788 3 -110.3212993 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5457927 * 1.0853341 * 1.0851779 * 2 C 1.5457927 * 0.0000000 2.1849546 * 2.1833047 * 3 H 1.0853341 * 2.1849546 * 0.0000000 1.7593095 * 4 H 1.0851779 * 2.1833047 * 1.7593095 * 0.0000000 5 H 1.0857040 * 2.1834665 * 1.7503453 * 1.7560667 * 6 H 2.1841821 * 1.0855236 * 2.9643688 * 2.8501661 * 7 H 2.1866781 * 1.0846013 * 2.3349428 * 2.9619202 * 8 H 2.1796115 * 1.0846971 * 2.8544978 * 2.3240537 * H H H H 1 C 1.0857040 * 2.1841821 * 2.1866781 * 2.1796115 * 2 C 2.1834665 * 1.0855236 * 1.0846013 * 1.0846971 * 3 H 1.7503453 * 2.9643688 * 2.3349428 * 2.8544978 * 4 H 1.7560667 * 2.8501661 * 2.9619202 * 2.3240537 * 5 H 0.0000000 2.3307251 * 2.8591548 * 2.9589203 * 6 H 2.3307251 * 0.0000000 1.7631098 * 1.7506086 * 7 H 2.8591548 * 1.7631098 * 0.0000000 1.7498264 * 8 H 2.9589203 * 1.7506086 * 1.7498264 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 84.53% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07971076E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 102.12%, TOTAL = 84.79% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301837485 -78.301837485 0.001919664 0.001202984 0.000000000 1.000000000 2 1 0 -78.301853854 -0.000016369 0.000885856 0.000387099 0.000000000 1.000000000 3 2 0 -78.301855392 -0.000001538 0.000036225 0.000027940 0.000000000 1.000000000 4 3 0 -78.301855397 -0.000000006 0.000014490 0.000007902 0.000000000 1.000000000 5 4 0 -78.301855398 0.000000000 0.000001251 0.000000562 0.000000000 1.000000000 6 5 0 -78.301855398 0.000000000 0.000000242 0.000000099 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3018553977 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 335.75%, TOTAL = 85.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.77% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.27% NSERCH= 6 ENERGY= -78.3018554 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003426 0.0020765 -0.0011937 2 C 6.0 0.0001408 -0.0015082 0.0025872 3 H 1.0 0.0003533 -0.0016636 0.0006876 4 H 1.0 0.0008565 0.0002736 -0.0001450 5 H 1.0 0.0002399 -0.0002515 0.0000998 6 H 1.0 -0.0006666 -0.0001316 -0.0011721 7 H 1.0 -0.0005501 0.0021286 -0.0008882 8 H 1.0 -0.0007164 -0.0009238 0.0000244 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5457927 -0.0017963 2 STRETCH 3 1 1.0853341 -0.0000975 3 BEND 3 1 2 111.0756065 -0.0006914 4 STRETCH 4 1 1.0851779 -0.0000475 5 BEND 4 1 2 110.9531324 -0.0018452 6 TORSION 4 1 2 3 120.5234914 -0.0002534 7 STRETCH 5 1 1.0857040 0.0001338 8 BEND 5 1 2 110.9345399 -0.0006310 9 TORSION 5 1 2 3 -119.4494188 0.0002591 10 STRETCH 6 2 1.0855236 0.0002352 11 BEND 6 2 1 111.0024897 -0.0016275 12 TORSION 6 2 1 3 130.3357446 0.0020543 13 STRETCH 7 2 1.0846013 -0.0005844 14 BEND 7 2 1 111.2577302 -0.0007334 15 TORSION 7 2 1 3 9.1836718 -0.0043361 16 STRETCH 8 2 1.0846971 -0.0009080 17 BEND 8 2 1 110.6873788 -0.0008644 18 TORSION 8 2 1 3 -110.3212993 -0.0011585 MAXIMUM GRADIENT = 0.0020543 RMS GRADIENT = 0.0010107 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000632529 PREDICTED ENERGY CHANGE WAS -0.0001003794 RATIO= 0.630 GDIIS STEP HAS LENGTH = 0.012185 RADIUS OF STEP TAKEN= 0.01218 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001481 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000003 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.20% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7735319405 0.0011096103 0.0071371681 C 6.0 0.7737795662 -0.0011034796 -0.0069378320 H 1.0 -1.1569132930 0.3724681929 0.9523411445 H 1.0 -1.1729398002 0.6237611178 -0.7868902838 H 1.0 -1.1654686164 -1.0019046794 -0.1299244230 H 1.0 1.1613219262 -0.9623097066 -0.3288357681 H 1.0 1.1754055655 0.2141332113 0.9784422817 H 1.0 1.1556457803 0.7537789432 -0.6875063424 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9241189 1.5473771 2 STRETCH 3 1 2.0512879 1.0854948 3 BEND 3 1 2 1.9407589 111.1972959 4 STRETCH 4 1 2.0507674 1.0852194 5 BEND 4 1 2 1.9414160 111.2349417 6 TORSION 4 1 2 3 2.1040949 120.5557552 7 STRETCH 5 1 2.0514088 1.0855588 8 BEND 5 1 2 1.9375220 111.0118350 9 TORSION 5 1 2 3 -2.0851284 -119.4690554 10 STRETCH 6 2 2.0507880 1.0852303 11 BEND 6 2 1 1.9401961 111.1650490 12 TORSION 6 2 1 3 2.2659249 129.8279336 13 STRETCH 7 2 2.0515536 1.0856354 14 BEND 7 2 1 1.9405548 111.1856023 15 TORSION 7 2 1 3 0.1602853 9.1836718 16 STRETCH 8 2 2.0517612 1.0857453 17 BEND 8 2 1 1.9352096 110.8793418 18 TORSION 8 2 1 3 -1.9264228 -110.3758955 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5473771 H 1 1.0854948 2 111.1972959 H 1 1.0852194 2 111.2349417 3 120.5557552 0 H 1 1.0855588 2 111.0118350 3 -119.4690554 0 H 2 1.0852303 1 111.1650490 3 129.8279336 0 H 2 1.0856354 1 111.1856023 3 9.1836718 0 H 2 1.0857453 1 110.8793418 3 -110.3758955 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5473771 * 1.0854948 * 1.0852194 * 2 C 1.5473771 * 0.0000000 2.1880007 * 2.1882637 * 3 H 1.0854948 * 2.1880007 * 0.0000000 1.7573648 * 4 H 1.0852194 * 2.1882637 * 1.7573648 * 0.0000000 5 H 1.0855588 * 2.1857292 * 1.7493635 * 1.7534107 * 6 H 2.1873989 * 1.0852303 * 2.9660177 * 2.8590580 * 7 H 2.1879603 * 1.0856354 * 2.3378329 * 2.9662974 * 8 H 2.1842086 * 1.0857453 * 2.8604942 * 2.3343292 * H H H H 1 C 1.0855588 * 2.1873989 * 2.1879603 * 2.1842086 * 2 C 2.1857292 * 1.0852303 * 1.0856354 * 1.0857453 * 3 H 1.7493635 * 2.9660177 * 2.3378329 * 2.8604942 * 4 H 1.7534107 * 2.8590580 * 2.9662974 * 2.3343292 * 5 H 0.0000000 2.3356129 * 2.8612789 * 2.9632574 * 6 H 2.3356129 * 0.0000000 1.7587473 * 1.7531791 * 7 H 2.8612789 * 1.7587473 * 0.0000000 1.7512832 * 8 H 2.9632574 * 1.7531791 * 1.7512832 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.15% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07833731E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 309.81%, TOTAL = 86.22% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301874815 -78.301874815 0.001167169 0.000422358 0.000000000 1.000000000 2 1 0 -78.301878192 -0.000003378 0.000519528 0.000132466 0.000000000 1.000000000 3 2 0 -78.301878541 -0.000000349 0.000033246 0.000014253 0.000000000 1.000000000 4 3 0 -78.301878543 -0.000000002 0.000008574 0.000002223 0.000000000 1.000000000 5 4 0 -78.301878543 0.000000000 0.000000608 0.000000534 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3018785431 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.82% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.32% NSERCH= 7 ENERGY= -78.3018785 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002934 0.0021067 -0.0009740 2 C 6.0 0.0002407 -0.0022517 0.0009601 3 H 1.0 -0.0001893 -0.0015703 0.0005452 4 H 1.0 0.0000306 -0.0000255 0.0001078 5 H 1.0 -0.0001209 0.0001392 -0.0000116 6 H 1.0 -0.0002061 0.0000840 -0.0001525 7 H 1.0 0.0000665 0.0016121 -0.0001544 8 H 1.0 -0.0001149 -0.0000944 -0.0003206 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5473771 -0.0000159 2 STRETCH 3 1 1.0854948 0.0000044 3 BEND 3 1 2 111.1972959 0.0004189 4 STRETCH 4 1 1.0852194 -0.0001048 5 BEND 4 1 2 111.2349417 0.0000183 6 TORSION 4 1 2 3 120.5557552 -0.0000886 7 STRETCH 5 1 1.0855588 -0.0000835 8 BEND 5 1 2 111.0118350 0.0003317 9 TORSION 5 1 2 3 -119.4690554 -0.0000611 10 STRETCH 6 2 1.0852303 -0.0001028 11 BEND 6 2 1 111.1650490 -0.0003689 12 TORSION 6 2 1 3 129.8279336 0.0003305 13 STRETCH 7 2 1.0856354 0.0002041 14 BEND 7 2 1 111.1856023 -0.0000179 15 TORSION 7 2 1 3 9.1836718 -0.0030758 16 STRETCH 8 2 1.0857453 0.0000949 17 BEND 8 2 1 110.8793418 -0.0003199 18 TORSION 8 2 1 3 -110.3758955 -0.0005802 MAXIMUM GRADIENT = 0.0005802 RMS GRADIENT = 0.0002428 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000231454 PREDICTED ENERGY CHANGE WAS -0.0000214306 RATIO= 1.080 GDIIS STEP HAS LENGTH = 0.004121 RADIUS OF STEP TAKEN= 0.00412 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000189 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.26% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7737691702 0.0012285919 0.0071392393 C 6.0 0.7736210174 -0.0012379705 -0.0071815395 H 1.0 -1.1551819747 0.3728524437 0.9530297376 H 1.0 -1.1733726805 0.6236954751 -0.7871556474 H 1.0 -1.1643476557 -1.0024713361 -0.1296992411 H 1.0 1.1630403484 -0.9621919416 -0.3278435153 H 1.0 1.1746191777 0.2139269772 0.9783165206 H 1.0 1.1570068153 0.7543001285 -0.6861441236 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9242726 1.5474584 2 STRETCH 3 1 2.0512791 1.0854901 3 BEND 3 1 2 1.9390302 111.0982453 4 STRETCH 4 1 2.0510732 1.0853812 5 BEND 4 1 2 1.9415245 111.2411601 6 TORSION 4 1 2 3 2.1045356 120.5810073 7 STRETCH 5 1 2.0516281 1.0856748 8 BEND 5 1 2 1.9359582 110.9222362 9 TORSION 5 1 2 3 -2.0848112 -119.4508853 10 STRETCH 6 2 2.0509441 1.0853129 11 BEND 6 2 1 1.9422154 111.2807449 12 TORSION 6 2 1 3 2.2647447 129.7603148 13 STRETCH 7 2 2.0512904 1.0854962 14 BEND 7 2 1 1.9397938 111.1419961 15 TORSION 7 2 1 3 0.1602853 9.1836718 16 STRETCH 8 2 2.0517350 1.0857314 17 BEND 8 2 1 1.9366808 110.9636386 18 TORSION 8 2 1 3 -1.9247580 -110.2805080 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5474584 H 1 1.0854901 2 111.0982453 H 1 1.0853812 2 111.2411601 3 120.5810073 0 H 1 1.0856748 2 110.9222362 3 -119.4508853 0 H 2 1.0853129 1 111.2807449 3 129.7603148 0 H 2 1.0854962 1 111.1419961 3 9.1836718 0 H 2 1.0857314 1 110.9636386 3 -110.2805080 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5474584 * 1.0854901 * 1.0853812 * 2 C 1.5474584 * 0.0000000 2.1868311 * 2.1885351 * 3 H 1.0854901 * 2.1868311 * 0.0000000 1.7582657 * 4 H 1.0853812 * 2.1885351 * 1.7582657 * 0.0000000 5 H 1.0856748 * 2.1847658 * 1.7504004 * 1.7540664 * 6 H 2.1889778 * 1.0853129 * 2.9659964 * 2.8609146 * 7 H 2.1873827 * 1.0854962 * 2.3353523 * 2.9661200 * 8 H 2.1853271 * 1.0857314 * 2.8598270 * 2.3362212 * H H H H 1 C 1.0856748 * 2.1889778 * 2.1873827 * 2.1853271 * 2 C 2.1847658 * 1.0853129 * 1.0854962 * 1.0857314 * 3 H 1.7504004 * 2.9659964 * 2.3353523 * 2.8598270 * 4 H 1.7540664 * 2.8609146 * 2.9661200 * 2.3362212 * 5 H 0.0000000 2.3361546 * 2.8597359 * 2.9638764 * 6 H 2.3361546 * 0.0000000 1.7576814 * 1.7534996 * 7 H 2.8597359 * 1.7576814 * 0.0000000 1.7500693 * 8 H 2.9638764 * 1.7534996 * 1.7500693 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.21% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07827422E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 123.62%, TOTAL = 85.66% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301879689 -78.301879689 0.000385381 0.000232161 0.000000000 1.000000000 2 1 0 -78.301880234 -0.000000545 0.000176274 0.000079526 0.000000000 1.000000000 3 2 0 -78.301880289 -0.000000056 0.000009394 0.000006797 0.000000000 1.000000000 4 3 0 -78.301880290 0.000000000 0.000004008 0.000001301 0.000000000 1.000000000 5 4 0 -78.301880290 0.000000000 0.000000284 0.000000155 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3018802896 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 239.89%, TOTAL = 86.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.45% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.95% NSERCH= 8 ENERGY= -78.3018803 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002065 0.0023164 -0.0007508 2 C 6.0 -0.0001627 -0.0024037 0.0006979 3 H 1.0 0.0000564 -0.0015084 0.0006539 4 H 1.0 0.0000369 0.0000562 -0.0000571 5 H 1.0 0.0000805 -0.0000532 -0.0000980 6 H 1.0 0.0000663 0.0000435 0.0000209 7 H 1.0 0.0000727 0.0015849 -0.0003467 8 H 1.0 0.0000564 -0.0000357 -0.0001202 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5474584 0.0000316 2 STRETCH 3 1 1.0854901 0.0000336 3 BEND 3 1 2 111.0982453 -0.0001425 4 STRETCH 4 1 1.0853812 0.0000604 5 BEND 4 1 2 111.2411601 -0.0001304 6 TORSION 4 1 2 3 120.5810073 -0.0000181 7 STRETCH 5 1 1.0856748 0.0000326 8 BEND 5 1 2 110.9222362 -0.0002046 9 TORSION 5 1 2 3 -119.4508853 -0.0001704 10 STRETCH 6 2 1.0853129 -0.0000209 11 BEND 6 2 1 111.2807449 0.0001619 12 TORSION 6 2 1 3 129.7603148 -0.0000129 13 STRETCH 7 2 1.0854962 0.0000263 14 BEND 7 2 1 111.1419961 0.0001406 15 TORSION 7 2 1 3 9.1836718 -0.0031039 16 STRETCH 8 2 1.0857314 0.0000703 17 BEND 8 2 1 110.9636386 0.0000712 18 TORSION 8 2 1 3 -110.2805080 -0.0002164 MAXIMUM GRADIENT = 0.0002164 RMS GRADIENT = 0.0001104 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000017465 PREDICTED ENERGY CHANGE WAS -0.0000020039 RATIO= 0.872 GDIIS STEP HAS LENGTH = 0.002022 RADIUS OF STEP TAKEN= 0.00202 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000044 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.89% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7736771642 0.0012532575 0.0071030703 C 6.0 0.7736765989 -0.0013297826 -0.0072314417 H 1.0 -1.1552906549 0.3730456489 0.9527831418 H 1.0 -1.1737059951 0.6232865729 -0.7872345120 H 1.0 -1.1648498380 -1.0023109540 -0.1288260171 H 1.0 1.1630269960 -0.9621904480 -0.3283279159 H 1.0 1.1740213742 0.2140529238 0.9784205802 H 1.0 1.1568048489 0.7550275054 -0.6852867119 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9242044 1.5474223 2 STRETCH 3 1 2.0511750 1.0854350 3 BEND 3 1 2 1.9392823 111.1126933 4 STRETCH 4 1 2.0509586 1.0853206 5 BEND 4 1 2 1.9420047 111.2686741 6 TORSION 4 1 2 3 2.1047223 120.5917035 7 STRETCH 5 1 2.0515794 1.0856491 8 BEND 5 1 2 1.9364860 110.9524732 9 TORSION 5 1 2 3 -2.0841518 -119.4131028 10 STRETCH 6 2 2.0509840 1.0853340 11 BEND 6 2 1 1.9422178 111.2808852 12 TORSION 6 2 1 3 2.2653936 129.7974936 13 STRETCH 7 2 2.0511805 1.0854380 14 BEND 7 2 1 1.9391425 111.1046818 15 TORSION 7 2 1 3 0.1602853 9.1836718 16 STRETCH 8 2 2.0515695 1.0856438 17 BEND 8 2 1 1.9363980 110.9474311 18 TORSION 8 2 1 3 -1.9233270 -110.1985177 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5474223 H 1 1.0854350 2 111.1126933 H 1 1.0853206 2 111.2686741 3 120.5917035 0 H 1 1.0856491 2 110.9524732 3 -119.4131028 0 H 2 1.0853340 1 111.2808852 3 129.7974936 0 H 2 1.0854380 1 111.1046818 3 9.1836718 0 H 2 1.0856438 1 110.9474311 3 -110.1985177 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5474223 * 1.0854350 * 1.0853206 * 2 C 1.5474223 * 0.0000000 2.1869384 * 2.1888009 * 3 H 1.0854350 * 2.1869384 * 0.0000000 1.7580162 * 4 H 1.0853206 * 2.1888009 * 1.7580162 * 0.0000000 5 H 1.0856491 * 2.1850934 * 1.7497358 * 1.7538950 * 6 H 2.1889634 * 1.0853340 * 2.9662599 * 2.8608834 * 7 H 2.1868404 * 1.0854380 * 2.3348727 * 2.9659457 * 8 H 2.1850263 * 1.0856438 * 2.8591902 * 2.3364567 * H H H H 1 C 1.0856491 * 2.1889634 * 2.1868404 * 2.1850263 * 2 C 2.1850934 * 1.0853340 * 1.0854380 * 1.0856438 * 3 H 1.7497358 * 2.9662599 * 2.3348727 * 2.8591902 * 4 H 1.7538950 * 2.8608834 * 2.9659457 * 2.3364567 * 5 H 0.0000000 2.3367544 * 2.8593451 * 2.9644506 * 6 H 2.3367544 * 0.0000000 1.7581982 * 1.7539372 * 7 H 2.8593451 * 1.7581982 * 0.0000000 1.7495348 * 8 H 2.9644506 * 1.7539372 * 1.7495348 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 0.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.84% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07833276E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 306.32%, TOTAL = 86.86% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301880521 -78.301880521 0.000230649 0.000119191 0.000000000 1.000000000 2 1 0 -78.301880668 -0.000000148 0.000107705 0.000039542 0.000000000 1.000000000 3 2 0 -78.301880684 -0.000000016 0.000003638 0.000002405 0.000000000 1.000000000 4 3 0 -78.301880684 0.000000000 0.000001404 0.000000475 0.000000000 1.000000000 5 4 0 -78.301880684 0.000000000 0.000000081 0.000000040 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3018806843 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.46% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.99% NSERCH= 9 ENERGY= -78.3018807 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000254 0.0023990 -0.0008127 2 C 6.0 0.0000227 -0.0025126 0.0006183 3 H 1.0 0.0000010 -0.0015968 0.0005948 4 H 1.0 -0.0000002 0.0000204 0.0000103 5 H 1.0 -0.0000012 0.0000077 -0.0000235 6 H 1.0 0.0000142 -0.0000201 -0.0000026 7 H 1.0 -0.0000140 0.0017081 -0.0004000 8 H 1.0 0.0000030 -0.0000058 0.0000155 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5474223 0.0000251 2 STRETCH 3 1 1.0854350 -0.0000290 3 BEND 3 1 2 111.1126933 0.0000270 4 STRETCH 4 1 1.0853206 0.0000043 5 BEND 4 1 2 111.2686741 -0.0000026 6 TORSION 4 1 2 3 120.5917035 -0.0000428 7 STRETCH 5 1 1.0856491 -0.0000038 8 BEND 5 1 2 110.9524732 0.0000051 9 TORSION 5 1 2 3 -119.4131028 -0.0000467 10 STRETCH 6 2 1.0853340 0.0000236 11 BEND 6 2 1 111.2808852 0.0000125 12 TORSION 6 2 1 3 129.7974936 -0.0000076 13 STRETCH 7 2 1.0854380 -0.0000295 14 BEND 7 2 1 111.1046818 -0.0000056 15 TORSION 7 2 1 3 9.1836718 -0.0033567 16 STRETCH 8 2 1.0856438 -0.0000126 17 BEND 8 2 1 110.9474311 0.0000163 18 TORSION 8 2 1 3 -110.1985177 0.0000147 MAXIMUM GRADIENT = 0.0000467 RMS GRADIENT = 0.0000219 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7736771642 0.0012532575 0.0071030703 C 6.0 0.7736765989 -0.0013297826 -0.0072314417 H 1.0 -1.1552906549 0.3730456489 0.9527831418 H 1.0 -1.1737059951 0.6232865729 -0.7872345120 H 1.0 -1.1648498380 -1.0023109540 -0.1288260171 H 1.0 1.1630269960 -0.9621904480 -0.3283279159 H 1.0 1.1740213742 0.2140529238 0.9784205802 H 1.0 1.1568048489 0.7550275054 -0.6852867119 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9242044 1.5474223 2 STRETCH 3 1 2.0511750 1.0854350 3 BEND 3 1 2 1.9392823 111.1126933 4 STRETCH 4 1 2.0509586 1.0853206 5 BEND 4 1 2 1.9420047 111.2686741 6 TORSION 4 1 2 3 2.1047223 120.5917035 7 STRETCH 5 1 2.0515794 1.0856491 8 BEND 5 1 2 1.9364860 110.9524732 9 TORSION 5 1 2 3 -2.0841518 -119.4131028 10 STRETCH 6 2 2.0509840 1.0853340 11 BEND 6 2 1 1.9422178 111.2808852 12 TORSION 6 2 1 3 2.2653936 129.7974936 13 STRETCH 7 2 2.0511805 1.0854380 14 BEND 7 2 1 1.9391425 111.1046818 15 TORSION 7 2 1 3 0.1602853 9.1836718 16 STRETCH 8 2 2.0515695 1.0856438 17 BEND 8 2 1 1.9363980 110.9474311 18 TORSION 8 2 1 3 -1.9233270 -110.1985177 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5474223 H 1 1.0854350 2 111.1126933 H 1 1.0853206 2 111.2686741 3 120.5917035 0 H 1 1.0856491 2 110.9524732 3 -119.4131028 0 H 2 1.0853340 1 111.2808852 3 129.7974936 0 H 2 1.0854380 1 111.1046818 3 9.1836718 0 H 2 1.0856438 1 110.9474311 3 -110.1985177 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5474223 * 1.0854350 * 1.0853206 * 2 C 1.5474223 * 0.0000000 2.1869384 * 2.1888009 * 3 H 1.0854350 * 2.1869384 * 0.0000000 1.7580162 * 4 H 1.0853206 * 2.1888009 * 1.7580162 * 0.0000000 5 H 1.0856491 * 2.1850934 * 1.7497358 * 1.7538950 * 6 H 2.1889634 * 1.0853340 * 2.9662599 * 2.8608834 * 7 H 2.1868404 * 1.0854380 * 2.3348727 * 2.9659457 * 8 H 2.1850263 * 1.0856438 * 2.8591902 * 2.3364567 * H H H H 1 C 1.0856491 * 2.1889634 * 2.1868404 * 2.1850263 * 2 C 2.1850934 * 1.0853340 * 1.0854380 * 1.0856438 * 3 H 1.7497358 * 2.9662599 * 2.3348727 * 2.8591902 * 4 H 1.7538950 * 2.8608834 * 2.9659457 * 2.3364567 * 5 H 0.0000000 2.3367544 * 2.8593451 * 2.9644506 * 6 H 2.3367544 * 0.0000000 1.7581982 * 1.7539372 * 7 H 2.8593451 * 1.7581982 * 0.0000000 1.7495348 * 8 H 2.9644506 * 1.7539372 * 1.7495348 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1526929135 ELECTRONIC ENERGY = -120.4545735977 TOTAL ENERGY = -78.3018806843 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0343 -11.0339 -0.9779 -0.8137 -0.5708 A A A A A 1 C 1 S 0.700705 0.702132 0.165294 -0.145604 0.000029 2 C 1 S 0.030632 0.022772 -0.455119 0.436781 -0.000119 3 C 1 X 0.002514 -0.003361 -0.055234 -0.147994 0.003702 4 C 1 Y -0.000034 -0.000024 0.000576 -0.000751 0.132152 5 C 1 Z -0.000011 0.000043 0.000291 0.001753 0.376382 6 C 2 S -0.701405 0.701432 0.165292 0.145605 0.000076 7 C 2 S -0.030654 0.022741 -0.455116 -0.436786 -0.000279 8 C 2 X 0.002511 0.003363 0.055234 -0.147991 0.003575 9 C 2 Y -0.000038 0.000027 -0.000655 -0.000841 0.136703 10 C 2 Z -0.000017 -0.000038 -0.000427 0.001601 0.375391 11 H 3 S -0.005049 -0.004896 -0.112630 0.168789 0.314072 12 H 4 S -0.005046 -0.004893 -0.112554 0.168719 -0.169002 13 H 5 S -0.005049 -0.004900 -0.112641 0.168852 -0.145067 14 H 6 S 0.005051 -0.004888 -0.112542 -0.168720 -0.194186 15 H 7 S 0.005054 -0.004891 -0.112631 -0.168786 0.311810 16 H 8 S 0.005054 -0.004895 -0.112648 -0.168855 -0.117602 6 7 8 9 10 -0.5705 -0.4710 -0.4589 -0.4585 0.6350 A A A A A 1 C 1 S 0.000416 0.022622 -0.000067 0.000875 0.004499 2 C 1 S -0.001407 -0.096247 0.000293 -0.003656 -0.026314 3 C 1 X 0.001717 -0.539630 0.005139 -0.011063 -0.019242 4 C 1 Y -0.374965 0.008979 0.148405 -0.384213 -0.642059 5 C 1 Z 0.138226 0.003087 0.382473 0.141340 0.313325 6 C 2 S -0.000433 0.022621 -0.000094 0.000883 -0.004569 7 C 2 S 0.001473 -0.096242 0.000387 -0.003685 0.026760 8 C 2 X 0.001670 0.539634 -0.004960 0.010992 -0.019308 9 C 2 Y -0.377022 -0.008842 -0.137010 0.384052 -0.661446 10 C 2 Z 0.130676 -0.002862 -0.385759 -0.144351 0.279490 11 H 3 S -0.008164 0.144642 0.388631 -0.008949 -0.039705 12 H 4 S -0.268604 0.150722 -0.200920 -0.326525 0.635569 13 H 5 S 0.276792 0.135007 -0.188752 0.345889 -0.584508 14 H 6 S 0.250984 0.151190 0.238695 -0.299769 -0.534810 15 H 7 S 0.038527 0.143860 -0.384978 -0.056017 -0.145944 16 H 8 S -0.289533 0.135324 0.145170 0.366219 0.668722 11 12 13 14 15 0.6352 0.6794 0.7361 0.7890 0.8106 A A A A A 1 C 1 S 0.000698 0.106007 -0.149329 -0.173316 -0.001645 2 C 1 S -0.004097 -0.609993 0.967890 1.108938 0.010705 3 C 1 X -0.009899 -0.965097 -0.444922 -0.260789 -0.001946 4 C 1 Y -0.326999 0.019464 0.008811 -0.012939 -0.792101 5 C 1 Z -0.639920 0.003993 0.001433 -0.000659 0.321634 6 C 2 S -0.000676 -0.105999 -0.149358 0.173284 -0.002232 7 C 2 S 0.003929 0.609943 0.968072 -1.108729 0.014475 8 C 2 X -0.009821 -0.965123 0.444918 -0.260576 0.002944 9 C 2 Y -0.265544 0.019036 -0.008491 -0.005771 0.812091 10 C 2 Z -0.663880 0.004087 -0.001983 0.011344 -0.261562 11 H 3 S 0.707689 -0.036765 -0.521395 -0.542509 -0.015387 12 H 4 S -0.304025 -0.050235 -0.529544 -0.545725 0.606899 13 H 5 S -0.401871 -0.016940 -0.512292 -0.558773 -0.610542 14 H 6 S -0.458978 0.050547 -0.529405 0.547969 0.563531 15 H 7 S 0.693604 0.035859 -0.521397 0.542649 0.058012 16 H 8 S -0.236096 0.017613 -0.512664 0.556050 -0.645849 16 0.8113 A 1 C 1 S 0.001433 2 C 1 S -0.009208 3 C 1 X -0.006468 4 C 1 Y -0.305750 5 C 1 Z -0.797026 6 C 2 S -0.001650 7 C 2 S 0.010614 8 C 2 X 0.009737 9 C 2 Y 0.277928 10 C 2 Z 0.808972 11 H 3 S 0.705873 12 H 4 S -0.351639 13 H 5 S -0.341182 14 H 6 S 0.414416 15 H 7 S -0.703588 16 H 8 S 0.273683 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1302849607 TWO ELECTRON ENERGY = 67.6757113630 NUCLEAR REPULSION ENERGY = 42.1526929135 ------------------ TOTAL ENERGY = -78.3018806843 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6757113630 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8073049926 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1526929135 ------------------ TOTAL POTENTIAL ENERGY = -155.9789007161 TOTAL KINETIC ENERGY = 77.6770200319 VIRIAL RATIO (V/T) = 2.0080443438 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.000392 1.002588 0.718639 0.577573 0.555375 2 1.002393 1.000586 0.718630 0.577580 0.556946 3 -0.000464 -0.000530 0.093821 0.140800 0.294818 4 -0.000464 -0.000529 0.093620 0.140628 0.085206 5 -0.000463 -0.000530 0.093927 0.140995 0.063034 6 -0.000465 -0.000528 0.093596 0.140629 0.112528 7 -0.000465 -0.000529 0.093825 0.140796 0.290644 8 -0.000464 -0.000529 0.093941 0.141000 0.041448 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.557065 0.836896 0.465271 0.463303 2 0.555475 0.836897 0.463165 0.465426 3 0.000184 0.055133 0.356985 0.000189 4 0.215584 0.059655 0.095640 0.251410 5 0.228749 0.048313 0.084063 0.283124 6 0.188254 0.060012 0.134882 0.211832 7 0.004364 0.054563 0.350334 0.007409 8 0.250324 0.048531 0.049661 0.317306 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18250 1.01227 3 C 1 X 0.96178 0.99747 4 C 1 Y 1.02078 1.04608 5 C 1 Z 1.02002 1.04520 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18250 1.01227 8 C 2 X 0.96178 0.99747 9 C 2 Y 1.02015 1.04535 10 C 2 Z 1.02064 1.04593 11 H 3 S 0.94094 0.97120 12 H 4 S 0.94075 0.97106 13 H 5 S 0.94121 0.97141 14 H 6 S 0.94074 0.97105 15 H 7 S 0.94094 0.97120 16 H 8 S 0.94122 0.97142 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7227786 2 0.3586921 4.7227778 3 0.3853122 -0.0200751 0.6239358 4 0.3855691 -0.0200137 -0.0220766 0.6231960 5 0.3849930 -0.0201542 -0.0225240 -0.0223018 0.6248008 6 -0.0200059 0.3855763 0.0015087 0.0010884 -0.0062159 7 -0.0200810 0.3853057 -0.0062357 0.0015098 0.0010926 8 -0.0201565 0.3849898 0.0010929 -0.0062213 0.0015207 6 7 8 6 0.6231557 7 -0.0220650 0.6239516 8 -0.0223009 -0.0225358 0.6248278 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.177102 -0.177102 6.086327 -0.086327 2 C 6.177099 -0.177099 6.086325 -0.086325 3 H 0.940938 0.059062 0.971200 0.028800 4 H 0.940750 0.059250 0.971063 0.028937 5 H 0.941211 0.058789 0.971411 0.028589 6 H 0.940741 0.059259 0.971055 0.028945 7 H 0.940942 0.059058 0.971203 0.028797 8 H 0.941217 0.058783 0.971417 0.028583 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.547 1.004 1 3 1.085 0.986 1 4 1.085 0.985 1 5 1.086 0.986 2 6 1.085 0.985 2 7 1.085 0.986 2 8 1.086 0.986 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.996 0.996 0.000 5 H 0.997 0.997 0.000 6 H 0.996 0.996 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000007 0.000294 0.000622 0.000688 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.85% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 85.83% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3018806843 -2.543714242E-05 2.399047030E-03-8.126757183E-04 2.266010972E-05-2.512615482E-03 6.182582342E-04 1.004307437E-06-1.596767403E-03 5.948459113E-04-2.417268043E-07 2.039905525E-05 1.025979078E-05-1.195961490E-06 7.733986381E-06-2.354259532E-05 1.418919592E-05-2.006372939E-05-2.592680237E-06-1.402457150E-05 1.708096443E-03 -4.000167856E-04 3.045789290E-06-5.829899274E-06 1.546384319E-05 7.450327238E-06 2.938406283E-04 6.222591680E-04 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 3199.02%, TOTAL = 87.20% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -50.82307 COORD 2= 0.00000 HAS ENERGY VALUE -78.3018806843 C -0.7736771642 0.0012532575 0.0071030703 C 0.7736765989 -0.0013297826 -0.0072314417 H -1.1552906549 0.3730456489 0.9527831418 H -1.1737059951 0.6232865729 -0.7872345120 H -1.1648498380 -1.0023109540 -0.1288260171 H 1.1630269960 -0.9621904480 -0.3283279159 H 1.1740213742 0.2140529238 0.9784205802 H 1.1568048489 0.7550275054 -0.6852867119 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.09628372 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00564668 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00007086 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.2137138 12.2448960 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7663390737 0.0011771801 -0.0005585807 C 6.0 0.7641681729 -0.0575362546 0.0037223991 H 1.0 -1.1420961771 0.6758664527 0.8028462802 H 1.0 -1.1483912424 0.3830669490 -0.9752981034 H 1.0 -1.2051248877 -1.0093069129 0.1673316127 H 1.0 1.1399106625 -0.7325849527 -0.7993873209 H 1.0 1.1785962022 0.4010685697 0.9310043497 H 1.0 1.2029539869 0.9529478383 -0.1641677942 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.2137138 12.2448960 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 12.2448960 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.05% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04769335E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9098 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.65% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.157787790 -78.157787790 0.112691410 0.077294228 0.000000000 1.000000000 2 1 0 -78.201428106 -0.043640315 0.062475145 0.028354114 0.000000000 1.000000000 3 2 0 -78.208385947 -0.006957841 0.005381968 0.002272418 0.000000000 1.000000000 4 3 0 -78.208490566 -0.000104619 0.003824194 0.000979020 0.000000000 1.000000000 5 4 0 -78.208512171 -0.000021604 0.000507246 0.000176019 0.000000000 1.000000000 6 5 0 -78.208512644 -0.000000474 0.000185619 0.000054062 0.000000000 1.000000000 7 6 0 -78.208512701 -0.000000056 0.000014687 0.000008992 0.000000000 1.000000000 8 7 0 -78.208512701 -0.000000001 0.000006971 0.000002799 0.000000000 1.000000000 9 8 0 -78.208512702 0.000000000 0.000000846 0.000000292 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2085127016 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.22% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.09% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 245.62%, TOTAL = 86.99% NSERCH= 0 ENERGY= -78.2085127 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0243683 -0.0034768 -0.0006355 2 C 6.0 -0.0211648 -0.1032373 0.0019789 3 H 1.0 -0.0072543 0.0145482 0.0175346 4 H 1.0 -0.0058657 0.0092643 -0.0197109 5 H 1.0 -0.0089372 -0.0210421 0.0028650 6 H 1.0 -0.0135197 -0.0024918 -0.0488994 7 H 1.0 -0.0008629 0.1119334 -0.0436088 8 H 1.0 0.0332363 -0.0054980 0.0904761 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0023367 2 STRETCH 3 1 1.1143870 0.0238954 3 BEND 3 1 2 110.9854990 -0.0018047 4 STRETCH 4 1 1.1144150 0.0224260 5 BEND 4 1 2 110.9869450 -0.0039708 6 TORSION 4 1 2 3 119.9932530 -0.0029625 7 STRETCH 5 1 1.1143600 0.0230314 8 BEND 5 1 2 110.9948120 -0.0003063 9 TORSION 5 1 2 3 -120.0061940 -0.0012230 10 STRETCH 6 2 1.1143870 0.0321915 11 BEND 6 2 1 110.9854990 -0.0565669 12 TORSION 6 2 1 3 179.9743770 0.0563832 13 STRETCH 7 2 1.1144150 0.0094560 14 BEND 7 2 1 110.9869450 -0.0195371 15 TORSION 7 2 1 3 12.2448960 -0.2347662 16 STRETCH 8 2 1.1143600 -0.0055297 17 BEND 8 2 1 110.9948120 0.0804261 18 TORSION 8 2 1 3 -59.9938060 0.1739868 MAXIMUM GRADIENT = 0.1739868 RMS GRADIENT = 0.0507148 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.874087 TRIM/QA LAMBDA FOR NON-TS MODES = -0.46943432 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01098305 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00005019 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.91% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665447450 0.0066451983 -0.0006194251 C 6.0 0.7650953996 -0.0593124114 0.0128787146 H 1.0 -1.1435157297 0.6284573575 0.8228562579 H 1.0 -1.1399734446 0.4329134882 -0.9429113256 H 1.0 -1.2052790358 -0.9952295012 0.1081319773 H 1.0 1.2170638043 -0.7218854561 -0.7297926085 H 1.0 1.2002654898 0.3375182373 0.9515835917 H 1.0 1.0886960242 0.9453254564 -0.3558370879 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8971752 1.5331191 2 STRETCH 3 1 2.0760082 1.0985762 3 BEND 3 1 2 1.9396704 111.1349283 4 STRETCH 4 1 2.0778977 1.0995761 5 BEND 4 1 2 1.9428260 111.3157283 6 TORSION 4 1 2 3 2.0983951 120.2291856 7 STRETCH 5 1 2.0770382 1.0991213 8 BEND 5 1 2 1.9376675 111.0201722 9 TORSION 5 1 2 3 -2.0928032 -119.9087924 10 STRETCH 6 2 2.0656350 1.0930870 11 BEND 6 2 1 2.0188096 115.6692704 12 TORSION 6 2 1 3 3.0627738 175.4840139 13 STRETCH 7 2 2.0941153 1.1081581 14 BEND 7 2 1 1.9653215 112.6046277 15 TORSION 7 2 1 3 0.2137138 12.2448960 16 STRETCH 8 2 2.1127493 1.1180188 17 BEND 8 2 1 1.8209980 104.3355025 18 TORSION 8 2 1 3 -1.2889278 -73.8501234 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5331191 H 1 1.0985762 2 111.1349283 H 1 1.0995761 2 111.3157283 3 120.2291856 0 H 1 1.0991213 2 111.0201722 3 -119.9087924 0 H 2 1.0930870 1 115.6692704 3 175.4840139 0 H 2 1.1081581 1 112.6046277 3 12.2448960 0 H 2 1.1180188 1 104.3355025 3 -73.8501234 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5331191 * 1.0985762 * 1.0995761 * 2 C 1.5331191 * 0.0000000 2.1844650 * 2.1874890 * 3 H 1.0985762 * 2.1844650 * 0.0000000 1.7765655 * 4 H 1.0995761 * 2.1874890 * 1.7765655 * 0.0000000 5 H 1.0991213 * 2.1834352 * 1.7751069 * 1.7744152 * 6 H 2.2354314 * 1.0930870 * 3.1315300 2.6333638 * 7 H 2.2100928 * 1.1081581 * 2.3652752 * 3.0124624 8 H 2.1093171 * 1.1180188 * 2.5441094 * 2.3609722 * H H H H 1 C 1.0991213 * 2.2354314 * 2.2100928 * 2.1093171 * 2 C 2.1834352 * 1.0930870 * 1.1081581 * 1.1180188 * 3 H 1.7751069 * 3.1315300 2.3652752 * 2.5441094 * 4 H 1.7744152 * 2.6333638 * 3.0124624 2.3609722 * 5 H 0.0000000 2.5777082 * 2.8765034 * 3.0402866 6 H 2.5777082 * 0.0000000 1.9873712 * 1.7134507 * 7 H 2.8765034 * 1.9873712 * 0.0000000 1.4461073 * 8 H 3.0402866 1.7134507 * 1.4461073 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.86% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06442611E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9099 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.39% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.253575695 -78.253575695 0.036665640 0.013507796 0.000000000 1.000000000 2 1 0 -78.256518656 -0.002942962 0.016805915 0.003966982 0.000000000 1.000000000 3 2 0 -78.256848680 -0.000330024 0.000402971 0.000277923 0.000000000 1.000000000 4 3 0 -78.256849635 -0.000000955 0.000178850 0.000094187 0.000000000 1.000000000 5 4 0 -78.256849715 -0.000000080 0.000017191 0.000008342 0.000000000 1.000000000 6 5 0 -78.256849716 -0.000000001 0.000004034 0.000001835 0.000000000 1.000000000 7 6 0 -78.256849716 0.000000000 0.000000525 0.000000186 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2568497162 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 340.14%, TOTAL = 87.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.27% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.81% NSERCH= 1 ENERGY= -78.2568497 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0173192 0.0155885 -0.0034517 2 C 6.0 -0.0208768 -0.1249097 0.0167371 3 H 1.0 -0.0052794 0.0057659 0.0085068 4 H 1.0 -0.0048361 0.0056534 -0.0090601 5 H 1.0 -0.0020945 -0.0101310 -0.0000745 6 H 1.0 -0.0043114 0.0151770 -0.0332109 7 H 1.0 0.0005910 0.0765605 -0.0144665 8 H 1.0 0.0194879 0.0162954 0.0350197 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5331191 -0.0043424 2 STRETCH 3 1 1.0985762 0.0114517 3 BEND 3 1 2 111.1349283 0.0029342 4 STRETCH 4 1 1.0995761 0.0115981 5 BEND 4 1 2 111.3157283 0.0020932 6 TORSION 4 1 2 3 120.2291856 -0.0026697 7 STRETCH 5 1 1.0991213 0.0100633 8 BEND 5 1 2 111.0201722 -0.0043444 9 TORSION 5 1 2 3 -119.9087924 -0.0022811 10 STRETCH 6 2 1.0930870 0.0115821 11 BEND 6 2 1 115.6692704 -0.0235362 12 TORSION 6 2 1 3 175.4840139 0.0614082 13 STRETCH 7 2 1.1081581 0.0153939 14 BEND 7 2 1 112.6046277 -0.0198431 15 TORSION 7 2 1 3 12.2448960 -0.1465238 16 STRETCH 8 2 1.1180188 0.0087341 17 BEND 8 2 1 104.3355025 0.0368831 18 TORSION 8 2 1 3 -73.8501234 0.0790312 MAXIMUM GRADIENT = 0.0790312 RMS GRADIENT = 0.0270825 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0483370146 PREDICTED ENERGY CHANGE WAS -0.0533841779 RATIO= 0.905 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.523815 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00957871 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01905751 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00013560 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.73% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7735902719 0.0079452689 -0.0031874652 C 6.0 0.7694865646 -0.0389590672 0.0144470069 H 1.0 -1.1277156722 0.5269076819 0.8738666198 H 1.0 -1.1132561389 0.5101895701 -0.8950896225 H 1.0 -1.2285074157 -0.9749290743 0.0077116493 H 1.0 1.2851319367 -0.8217028004 -0.5185917444 H 1.0 1.2956167131 0.2273856802 0.9038581206 H 1.0 0.9375927182 0.9014250144 -0.5058203908 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9175297 1.5438903 2 STRETCH 3 1 2.0387602 1.0788654 3 BEND 3 1 2 1.9106977 109.4749162 4 STRETCH 4 1 2.0380253 1.0784766 5 BEND 4 1 2 1.9159891 109.7780870 6 TORSION 4 1 2 3 2.1128979 121.0601311 7 STRETCH 5 1 2.0467665 1.0831022 8 BEND 5 1 2 1.9737179 113.0857066 9 TORSION 5 1 2 3 -2.0778972 -119.0547384 10 STRETCH 6 2 2.0376718 1.0782895 11 BEND 6 2 1 2.0878972 119.6276988 12 TORSION 6 2 1 3 2.7065838 155.0758285 13 STRETCH 7 2 2.0166172 1.0671479 14 BEND 7 2 1 2.0882882 119.6501012 15 TORSION 7 2 1 3 0.2137138 12.2448960 16 STRETCH 8 2 2.0556017 1.0877776 17 BEND 8 2 1 1.6938390 97.0498255 18 TORSION 8 2 1 3 -1.5523892 -88.9453487 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5438903 H 1 1.0788654 2 109.4749162 H 1 1.0784766 2 109.7780870 3 121.0601311 0 H 1 1.0831022 2 113.0857066 3 -119.0547384 0 H 2 1.0782895 1 119.6276988 3 155.0758285 0 H 2 1.0671479 1 119.6501012 3 12.2448960 0 H 2 1.0877776 1 97.0498255 3 -88.9453487 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5438903 * 1.0788654 * 1.0784766 * 2 C 1.5438903 * 0.0000000 2.1582826 * 2.1618375 * 3 H 1.0788654 * 2.1582826 * 0.0000000 1.7690943 * 4 H 1.0784766 * 2.1618375 * 1.7690943 * 0.0000000 5 H 1.0831022 * 2.2063692 * 1.7366338 * 1.7418124 * 6 H 2.2786607 * 1.0782895 * 3.0950806 2.7691069 * 7 H 2.2699126 * 1.0671479 * 2.4419567 * 3.0197449 8 H 1.9947664 * 1.0877776 * 2.5118316 * 2.1238118 * H H H H 1 C 1.0831022 * 2.2786607 * 2.2699126 * 1.9947664 * 2 C 2.2063692 * 1.0782895 * 1.0671479 * 1.0877776 * 3 H 1.7366338 * 3.0950806 2.4419567 * 2.5118316 * 4 H 1.7418124 * 2.7691069 * 3.0197449 2.1238118 * 5 H 0.0000000 2.5727138 * 2.9359567 * 2.9114274 * 6 H 2.5727138 * 0.0000000 1.7675011 * 1.7578726 * 7 H 2.9359567 * 1.7675011 * 0.0000000 1.6030295 * 8 H 2.9114274 * 1.7578726 * 1.6030295 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.68% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08881694E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 307.64%, TOTAL = 87.65% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.278635258 -78.278635258 0.038774516 0.019450175 0.000000000 1.000000000 2 1 0 -78.284180331 -0.005545073 0.017445202 0.006356353 0.000000000 1.000000000 3 2 0 -78.284715367 -0.000535036 0.000899915 0.000353997 0.000000000 1.000000000 4 3 0 -78.284717169 -0.000001802 0.000235679 0.000108387 0.000000000 1.000000000 5 4 0 -78.284717305 -0.000000136 0.000028120 0.000015859 0.000000000 1.000000000 6 5 0 -78.284717308 -0.000000003 0.000007545 0.000003719 0.000000000 1.000000000 7 6 0 -78.284717308 0.000000000 0.000000688 0.000000328 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2847173079 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.29% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.17% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.71% NSERCH= 2 ENERGY= -78.2847173 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0035554 0.0328569 -0.0186858 2 C 6.0 0.0015329 -0.0653297 0.0338090 3 H 1.0 0.0042187 -0.0074371 -0.0017196 4 H 1.0 0.0022446 -0.0040559 0.0029379 5 H 1.0 0.0006491 0.0041037 -0.0009516 6 H 1.0 0.0071658 0.0093904 0.0003469 7 H 1.0 0.0071342 0.0226025 -0.0328013 8 H 1.0 -0.0193900 0.0078691 0.0170646 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5438903 -0.0025710 2 STRETCH 3 1 1.0788654 -0.0063601 3 BEND 3 1 2 109.4749162 -0.0049788 4 STRETCH 4 1 1.0784766 -0.0050254 5 BEND 4 1 2 109.7780870 -0.0015155 6 TORSION 4 1 2 3 121.0601311 0.0039825 7 STRETCH 5 1 1.0831022 -0.0040062 8 BEND 5 1 2 113.0857066 0.0023532 9 TORSION 5 1 2 3 -119.0547384 -0.0016801 10 STRETCH 6 2 1.0782895 -0.0035614 11 BEND 6 2 1 119.6276988 0.0202566 12 TORSION 6 2 1 3 155.0758285 0.0093962 13 STRETCH 7 2 1.0671479 -0.0181795 14 BEND 7 2 1 119.6501012 0.0349520 15 TORSION 7 2 1 3 12.2448960 -0.0556092 16 STRETCH 8 2 1.0877776 -0.0043554 17 BEND 8 2 1 97.0498255 -0.0391249 18 TORSION 8 2 1 3 -88.9453487 0.0380492 MAXIMUM GRADIENT = 0.0391249 RMS GRADIENT = 0.0169977 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0278675917 PREDICTED ENERGY CHANGE WAS -0.0287570116 RATIO= 0.969 NR STEP HAS LENGTH = 0.360594 RADIUS OF STEP TAKEN= 0.36059 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01135687 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002576 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.65% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7764964156 0.0023886024 0.0018238244 C 6.0 0.7755509937 -0.0162329897 0.0072852630 H 1.0 -1.1448887830 0.4469023233 0.9164617461 H 1.0 -1.1262857187 0.5729960930 -0.8437679791 H 1.0 -1.2180092940 -0.9860631444 -0.0456175404 H 1.0 1.2349275146 -0.8737125620 -0.4595720053 H 1.0 1.2056719211 0.2081858995 0.9711464553 H 1.0 1.0598413372 0.7965342211 -0.6471109546 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9331738 1.5521687 2 STRETCH 3 1 2.0439359 1.0816043 3 BEND 3 1 2 1.9204012 110.0308824 4 STRETCH 4 1 2.0379020 1.0784113 5 BEND 4 1 2 1.9107439 109.4775589 6 TORSION 4 1 2 3 2.1028590 120.4849433 7 STRETCH 5 1 2.0477353 1.0836149 8 BEND 5 1 2 1.9786316 113.3672420 9 TORSION 5 1 2 3 -2.0648665 -118.3081366 10 STRETCH 6 2 2.0390256 1.0790059 11 BEND 6 2 1 2.0194123 115.7038033 12 TORSION 6 2 1 3 2.5214833 144.4703491 13 STRETCH 7 2 2.0391504 1.0790719 14 BEND 7 2 1 1.9814615 113.5293827 15 TORSION 7 2 1 3 0.2137138 12.2448960 16 STRETCH 8 2 2.0437420 1.0815017 17 BEND 8 2 1 1.8252334 104.5781711 18 TORSION 8 2 1 3 -1.7994930 -103.1033552 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5521687 H 1 1.0816043 2 110.0308824 H 1 1.0784113 2 109.4775589 3 120.4849433 0 H 1 1.0836149 2 113.3672420 3 -118.3081366 0 H 2 1.0790059 1 115.7038033 3 144.4703491 0 H 2 1.0790719 1 113.5293827 3 12.2448960 0 H 2 1.0815017 1 104.5781711 3 -103.1033552 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5521687 * 1.0816043 * 1.0784113 * 2 C 1.5521687 * 0.0000000 2.1746690 * 2.1652865 * 3 H 1.0816043 * 2.1746690 * 0.0000000 1.7648383 * 4 H 1.0784113 * 2.1652865 * 1.7648383 * 0.0000000 5 H 1.0836149 * 2.2175779 * 1.7275223 * 1.7538880 * 6 H 2.2419334 * 1.0790059 * 3.0497571 2.7956932 * 7 H 2.2160619 * 1.0790719 * 2.3632841 * 2.9774196 * 8 H 2.1033117 * 1.0815017 * 2.7254058 * 2.2063080 * H H H H 1 C 1.0836149 * 2.2419334 * 2.2160619 * 2.1033117 * 2 C 2.2175779 * 1.0790059 * 1.0790719 * 1.0815017 * 3 H 1.7275223 * 3.0497571 2.3632841 * 2.7254058 * 4 H 1.7538880 * 2.7956932 * 2.9774196 * 2.2063080 * 5 H 0.0000000 2.4901566 * 2.8869137 * 2.9543275 * 6 H 2.4901566 * 0.0000000 1.7939664 * 1.6898374 * 7 H 2.8869137 * 1.7939664 * 0.0000000 1.7280559 * 8 H 2.9543275 * 1.6898374 * 1.7280559 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 86.60% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08339766E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 294.68%, TOTAL = 87.54% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.293329157 -78.293329157 0.035961542 0.017434020 0.000000000 1.000000000 2 1 0 -78.297472505 -0.004143348 0.016143459 0.005354167 0.000000000 1.000000000 3 2 0 -78.297924853 -0.000452349 0.000681254 0.000315125 0.000000000 1.000000000 4 3 0 -78.297925733 -0.000000880 0.000270308 0.000079557 0.000000000 1.000000000 5 4 0 -78.297925801 -0.000000068 0.000012881 0.000006969 0.000000000 1.000000000 6 5 0 -78.297925802 -0.000000001 0.000004282 0.000001822 0.000000000 1.000000000 7 6 0 -78.297925802 0.000000000 0.000000635 0.000000238 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2979258020 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.20% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.08% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 249.10%, TOTAL = 87.93% NSERCH= 3 ENERGY= -78.2979258 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0082914 0.0145906 -0.0117090 2 C 6.0 0.0080279 -0.0250879 0.0240929 3 H 1.0 0.0018770 -0.0068062 -0.0004818 4 H 1.0 0.0050220 -0.0025861 0.0030468 5 H 1.0 -0.0025606 0.0038448 0.0027340 6 H 1.0 0.0042271 0.0140759 -0.0087685 7 H 1.0 -0.0004836 0.0093585 -0.0068639 8 H 1.0 -0.0078183 -0.0073896 -0.0020505 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5521687 0.0040838 2 STRETCH 3 1 1.0816043 -0.0038439 3 BEND 3 1 2 110.0308824 -0.0013927 4 STRETCH 4 1 1.0784113 -0.0053863 5 BEND 4 1 2 109.4775589 -0.0070627 6 TORSION 4 1 2 3 120.4849433 0.0007879 7 STRETCH 5 1 1.0836149 -0.0025836 8 BEND 5 1 2 113.3672420 0.0080786 9 TORSION 5 1 2 3 -118.3081366 0.0048201 10 STRETCH 6 2 1.0790059 -0.0055925 11 BEND 6 2 1 115.7038033 0.0146019 12 TORSION 6 2 1 3 144.4703491 0.0266452 13 STRETCH 7 2 1.0790719 -0.0043775 14 BEND 7 2 1 113.5293827 0.0025078 15 TORSION 7 2 1 3 12.2448960 -0.0199841 16 STRETCH 8 2 1.0815017 -0.0063678 17 BEND 8 2 1 104.5781711 -0.0129522 18 TORSION 8 2 1 3 -103.1033552 -0.0123876 MAXIMUM GRADIENT = 0.0266452 RMS GRADIENT = 0.0092789 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0132084941 PREDICTED ENERGY CHANGE WAS -0.0109665464 RATIO= 1.204 GDIIS STEP HAS LENGTH = 0.285567 RADIUS OF STEP TAKEN= 0.28557 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00807050 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00004555 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.86% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7729998264 0.0014672215 0.0044977229 C 6.0 0.7749675828 -0.0010135953 -0.0048903130 H 1.0 -1.1510056742 0.3957659924 0.9431673552 H 1.0 -1.1797447684 0.6094985744 -0.7971475261 H 1.0 -1.1611555627 -1.0050931648 -0.1099595034 H 1.0 1.1619210832 -0.9603948883 -0.3315799635 H 1.0 1.1742007268 0.1847212464 0.9924992119 H 1.0 1.1323544574 0.7701010683 -0.6923050015 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9252920 1.5479979 2 STRETCH 3 1 2.0522988 1.0860298 3 BEND 3 1 2 1.9325114 110.7247495 4 STRETCH 4 1 2.0508350 1.0852551 5 BEND 4 1 2 1.9511003 111.7898132 6 TORSION 4 1 2 3 2.0966650 120.1300531 7 STRETCH 5 1 2.0500952 1.0848637 8 BEND 5 1 2 1.9344147 110.8338003 9 TORSION 5 1 2 3 -2.0842591 -119.4192484 10 STRETCH 6 2 2.0500451 1.0848371 11 BEND 6 2 1 1.9389884 111.0958525 12 TORSION 6 2 1 3 2.2950025 131.4939578 13 STRETCH 7 2 2.0602959 1.0902616 14 BEND 7 2 1 1.9394424 111.1218645 15 TORSION 7 2 1 3 0.2137138 12.2448960 16 STRETCH 8 2 2.0656722 1.0931067 17 BEND 8 2 1 1.9067004 109.2458880 18 TORSION 8 2 1 3 -1.8989189 -108.8000363 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5479979 H 1 1.0860298 2 110.7247495 H 1 1.0852551 2 111.7898132 3 120.1300531 0 H 1 1.0848637 2 110.8338003 3 -119.4192484 0 H 2 1.0848371 1 111.0958525 3 131.4939578 0 H 2 1.0902616 1 111.1218645 3 12.2448960 0 H 2 1.0931067 1 109.2458880 3 -108.8000363 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5479979 * 1.0860298 * 1.0852551 * 2 C 1.5479979 * 0.0000000 2.1830301 * 2.1957452 * 3 H 1.0860298 * 2.1830301 * 0.0000000 1.7536258 * 4 H 1.0852551 * 2.1957452 * 1.7536258 * 0.0000000 5 H 1.0848637 * 2.1835265 * 1.7525940 * 1.7548446 * 6 H 2.1867889 * 1.0848371 * 2.9688017 * 2.8573970 * 7 H 2.1911912 * 1.0902616 * 2.3352855 * 2.9873618 * 8 H 2.1694946 * 1.0931067 * 2.8334837 * 2.3200405 * H H H H 1 C 1.0848637 * 2.1867889 * 2.1911912 * 2.1694946 * 2 C 2.1835265 * 1.0848371 * 1.0902616 * 1.0931067 * 3 H 1.7525940 * 2.9688017 * 2.3352855 * 2.8334837 * 4 H 1.7548446 * 2.8573970 * 2.9873618 * 2.3200405 * 5 H 0.0000000 2.3340520 * 2.8434069 * 2.9581462 * 6 H 2.3340520 * 0.0000000 1.7506077 * 1.7679403 * 7 H 2.8434069 * 1.7506077 * 0.0000000 1.7840925 * 8 H 2.9581462 * 1.7679403 * 1.7840925 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.81% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07660436E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.45% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.298387347 -78.298387347 0.030329823 0.015080510 0.000000000 1.000000000 2 1 0 -78.301332877 -0.002945530 0.014118526 0.005001121 0.000000000 1.000000000 3 2 0 -78.301677792 -0.000344915 0.000672849 0.000344539 0.000000000 1.000000000 4 3 0 -78.301678527 -0.000000735 0.000249669 0.000059485 0.000000000 1.000000000 5 4 0 -78.301678572 -0.000000045 0.000007324 0.000004897 0.000000000 1.000000000 6 5 0 -78.301678572 0.000000000 0.000002139 0.000001272 0.000000000 1.000000000 7 6 0 -78.301678572 0.000000000 0.000000269 0.000000186 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016785724 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.12% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.00% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 255.22%, TOTAL = 87.86% NSERCH= 4 ENERGY= -78.3016786 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0004409 0.0024595 -0.0046602 2 C 6.0 0.0017219 -0.0055559 0.0029096 3 H 1.0 0.0005479 -0.0005437 0.0008587 4 H 1.0 -0.0013333 0.0004895 0.0009363 5 H 1.0 0.0010269 0.0003787 -0.0002849 6 H 1.0 -0.0002896 -0.0002237 0.0026857 7 H 1.0 0.0009701 -0.0019434 0.0049629 8 H 1.0 -0.0030847 0.0049391 -0.0074080 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5479979 -0.0006970 2 STRETCH 3 1 1.0860298 0.0003541 3 BEND 3 1 2 110.7247495 -0.0014676 4 STRETCH 4 1 1.0852551 0.0000824 5 BEND 4 1 2 111.7898132 0.0028916 6 TORSION 4 1 2 3 120.1300531 -0.0018058 7 STRETCH 5 1 1.0848637 -0.0006887 8 BEND 5 1 2 110.8338003 -0.0017177 9 TORSION 5 1 2 3 -119.4192484 -0.0006144 10 STRETCH 6 2 1.0848371 -0.0007142 11 BEND 6 2 1 111.0958525 -0.0001065 12 TORSION 6 2 1 3 131.4939578 -0.0050000 13 STRETCH 7 2 1.0902616 0.0045642 14 BEND 7 2 1 111.1218645 -0.0015498 15 TORSION 7 2 1 3 12.2448960 0.0054188 16 STRETCH 8 2 1.0931067 0.0071343 17 BEND 8 2 1 109.2458880 -0.0118133 18 TORSION 8 2 1 3 -108.8000363 -0.0044408 MAXIMUM GRADIENT = 0.0118133 RMS GRADIENT = 0.0039238 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0037527704 PREDICTED ENERGY CHANGE WAS -0.0041646271 RATIO= 0.901 GDIIS STEP HAS LENGTH = 0.051884 RADIUS OF STEP TAKEN= 0.05188 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00031390 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.79% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7744278608 0.0010528979 0.0059290790 C 6.0 0.7732801166 -0.0006760551 -0.0053295850 H 1.0 -1.1579344040 0.3993252488 0.9395682167 H 1.0 -1.1749270215 0.6003278395 -0.8052583493 H 1.0 -1.1653603554 -1.0056151004 -0.1023103597 H 1.0 1.1675355670 -0.9516960632 -0.3484000087 H 1.0 1.1835426199 0.1891481013 0.9800664658 H 1.0 1.1608095879 0.7640230483 -0.6708039684 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9248234 1.5477499 2 STRETCH 3 1 2.0504880 1.0850715 3 BEND 3 1 2 1.9391697 111.1062412 4 STRETCH 4 1 2.0506403 1.0851521 5 BEND 4 1 2 1.9436141 111.3608864 6 TORSION 4 1 2 3 2.1034706 120.5199860 7 STRETCH 5 1 2.0509619 1.0853223 8 BEND 5 1 2 1.9373799 111.0036930 9 TORSION 5 1 2 3 -2.0845523 -119.4360510 10 STRETCH 6 2 2.0506565 1.0851607 11 BEND 6 2 1 1.9461312 111.5051061 12 TORSION 6 2 1 3 2.3183782 132.8332867 13 STRETCH 7 2 2.0487228 1.0841374 14 BEND 7 2 1 1.9515340 111.8146634 15 TORSION 7 2 1 3 0.2137138 12.2448960 16 STRETCH 8 2 2.0508535 1.0852649 17 BEND 8 2 1 1.9398645 111.1460498 18 TORSION 8 2 1 3 -1.8806248 -107.7518652 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5477499 H 1 1.0850715 2 111.1062412 H 1 1.0851521 2 111.3608864 3 120.5199860 0 H 1 1.0853223 2 111.0036930 3 -119.4360510 0 H 2 1.0851607 1 111.5051061 3 132.8332867 0 H 2 1.0841374 1 111.8146634 3 12.2448960 0 H 2 1.0852649 1 111.1460498 3 -107.7518652 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5477499 * 1.0850715 * 1.0851521 * 2 C 1.5477499 * 0.0000000 2.1868750 * 2.1901148 * 3 H 1.0850715 * 2.1868750 * 0.0000000 1.7564483 * 4 H 1.0851521 * 2.1901148 * 1.7564483 * 0.0000000 5 H 1.0853223 * 2.1857801 * 1.7491208 * 1.7530773 * 6 H 2.1919173 * 1.0851607 * 2.9819342 * 2.8468630 * 7 H 2.1949879 * 1.0841374 * 2.3512399 * 2.9864414 * 8 H 2.1875180 * 1.0852649 * 2.8465552 * 2.3453229 * H H H H 1 C 1.0853223 * 2.1919173 * 2.1949879 * 2.1875180 * 2 C 2.1857801 * 1.0851607 * 1.0841374 * 1.0852649 * 3 H 1.7491208 * 2.9819342 * 2.3512399 * 2.8465552 * 4 H 1.7530773 * 2.8468630 * 2.9864414 * 2.3453229 * 5 H 0.0000000 2.3464592 * 2.8489198 * 2.9775612 * 6 H 2.3464592 * 0.0000000 1.7511724 * 1.7457610 * 7 H 2.8489198 * 1.7511724 * 0.0000000 1.7482480 * 8 H 2.9775612 * 1.7457610 * 1.7482480 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.75% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07806150E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.39% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301975285 -78.301975285 0.003540561 0.001766079 0.000000000 1.000000000 2 1 0 -78.302025906 -0.000050621 0.001624970 0.000572172 0.000000000 1.000000000 3 2 0 -78.302030585 -0.000004679 0.000121303 0.000071423 0.000000000 1.000000000 4 3 0 -78.302030620 -0.000000035 0.000030341 0.000013146 0.000000000 1.000000000 5 4 0 -78.302030621 -0.000000002 0.000003000 0.000001668 0.000000000 1.000000000 6 5 0 -78.302030621 0.000000000 0.000000439 0.000000225 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3020306214 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.12% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 772.06%, TOTAL = 88.25% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.81% NSERCH= 5 ENERGY= -78.3020306 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0010212 0.0020799 -0.0015586 2 C 6.0 -0.0016060 -0.0010339 0.0032682 3 H 1.0 -0.0000148 -0.0017608 0.0001992 4 H 1.0 -0.0004138 -0.0000314 0.0004291 5 H 1.0 -0.0001531 0.0004445 -0.0001579 6 H 1.0 0.0012388 0.0009692 0.0001867 7 H 1.0 0.0012257 0.0007418 -0.0020382 8 H 1.0 0.0007443 -0.0014093 -0.0003284 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5477499 0.0015957 2 STRETCH 3 1 1.0850715 -0.0004696 3 BEND 3 1 2 111.1062412 0.0004031 4 STRETCH 4 1 1.0851521 -0.0001854 5 BEND 4 1 2 111.3608864 0.0010665 6 TORSION 4 1 2 3 120.5199860 -0.0004330 7 STRETCH 5 1 1.0853223 -0.0003414 8 BEND 5 1 2 111.0036930 0.0006037 9 TORSION 5 1 2 3 -119.4360510 -0.0003959 10 STRETCH 6 2 1.0851607 -0.0004584 11 BEND 6 2 1 111.5051061 0.0030954 12 TORSION 6 2 1 3 132.8332867 0.0002724 13 STRETCH 7 2 1.0841374 -0.0012589 14 BEND 7 2 1 111.8146634 0.0037680 15 TORSION 7 2 1 3 12.2448960 -0.0021176 16 STRETCH 8 2 1.0852649 -0.0005258 17 BEND 8 2 1 111.1460498 0.0020624 18 TORSION 8 2 1 3 -107.7518652 -0.0022307 MAXIMUM GRADIENT = 0.0037680 RMS GRADIENT = 0.0014922 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003520490 PREDICTED ENERGY CHANGE WAS -0.0004089634 RATIO= 0.861 GDIIS STEP HAS LENGTH = 0.023066 RADIUS OF STEP TAKEN= 0.02307 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005251 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000016 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.76% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727385621 0.0011273947 0.0062556291 C 6.0 0.7728712975 -0.0013428163 -0.0057797258 H 1.0 -1.1549485549 0.4023798785 0.9395347453 H 1.0 -1.1676226110 0.5974877675 -0.8098930235 H 1.0 -1.1629679850 -1.0067346447 -0.0975738976 H 1.0 1.1585753254 -0.9537809559 -0.3558600216 H 1.0 1.1725229589 0.1920127504 0.9840367668 H 1.0 1.1528604089 0.7712002702 -0.6659109992 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9208716 1.5456587 2 STRETCH 3 1 2.0511129 1.0854022 3 BEND 3 1 2 1.9384337 111.0640687 4 STRETCH 4 1 2.0507471 1.0852086 5 BEND 4 1 2 1.9378739 111.0319946 6 TORSION 4 1 2 3 2.1061774 120.6750779 7 STRETCH 5 1 2.0517635 1.0857465 8 BEND 5 1 2 1.9360344 110.9266001 9 TORSION 5 1 2 3 -2.0830210 -119.3483100 10 STRETCH 6 2 2.0514300 1.0855700 11 BEND 6 2 1 1.9382100 111.0512526 12 TORSION 6 2 1 3 2.3271025 133.3331506 13 STRETCH 7 2 2.0500215 1.0848246 14 BEND 7 2 1 1.9401374 111.1616825 15 TORSION 7 2 1 3 0.2137138 12.2448959 16 STRETCH 8 2 2.0501463 1.0848907 17 BEND 8 2 1 1.9324747 110.7226429 18 TORSION 8 2 1 3 -1.8686141 -107.0637037 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5456587 H 1 1.0854022 2 111.0640687 H 1 1.0852086 2 111.0319946 3 120.6750779 0 H 1 1.0857465 2 110.9266001 3 -119.3483100 0 H 2 1.0855700 1 111.0512526 3 133.3331506 0 H 2 1.0848246 1 111.1616825 3 12.2448959 0 H 2 1.0848907 1 110.7226429 3 -107.0637037 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5456587 * 1.0854022 * 1.0852086 * 2 C 1.5456587 * 0.0000000 2.1847427 * 2.1841962 * 3 H 1.0854022 * 2.1847427 * 0.0000000 1.7603196 * 4 H 1.0852086 * 2.1841962 * 1.7603196 * 0.0000000 5 H 1.0857465 * 2.1832802 * 1.7496464 * 1.7552634 * 6 H 2.1847085 * 1.0855700 * 2.9781895 * 2.8326273 * 7 H 2.1855287 * 1.0848246 * 2.3373828 * 2.9763863 * 8 H 2.1800806 * 1.0848907 * 2.8353953 * 2.3314262 * H H H H 1 C 1.0857465 * 2.1847085 * 2.1855287 * 2.1800806 * 2 C 2.1832802 * 1.0855700 * 1.0848246 * 1.0848907 * 3 H 1.7496464 * 2.9781895 * 2.3373828 * 2.8353953 * 4 H 1.7552634 * 2.8326273 * 2.9763863 * 2.3314262 * 5 H 0.0000000 2.3364672 * 2.8392596 * 2.9744110 * 6 H 2.3364672 * 0.0000000 1.7630545 * 1.7526336 * 7 H 2.8392596 * 1.7630545 * 0.0000000 1.7487631 * 8 H 2.9744110 * 1.7526336 * 1.7487631 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.71% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07947889E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.36% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302059178 -78.302059178 0.001700574 0.001028349 0.000000000 1.000000000 2 1 0 -78.302071290 -0.000012112 0.000748712 0.000333754 0.000000000 1.000000000 3 2 0 -78.302072448 -0.000001159 0.000030649 0.000022890 0.000000000 1.000000000 4 3 0 -78.302072452 -0.000000004 0.000013342 0.000006130 0.000000000 1.000000000 5 4 0 -78.302072453 0.000000000 0.000001001 0.000000368 0.000000000 1.000000000 6 5 0 -78.302072453 0.000000000 0.000000164 0.000000068 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3020724527 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 264.99%, TOTAL = 88.21% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.08% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.61% NSERCH= 6 ENERGY= -78.3020725 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003703 0.0025359 -0.0011907 2 C 6.0 0.0002190 -0.0020965 0.0018779 3 H 1.0 0.0002792 -0.0019948 0.0009109 4 H 1.0 0.0006594 0.0001692 -0.0001294 5 H 1.0 0.0000858 -0.0001220 -0.0000372 6 H 1.0 -0.0005841 -0.0002821 -0.0007655 7 H 1.0 -0.0004674 0.0024666 -0.0008068 8 H 1.0 -0.0005623 -0.0006764 0.0001409 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5456587 -0.0013972 2 STRETCH 3 1 1.0854022 -0.0000525 3 BEND 3 1 2 111.0640687 -0.0005636 4 STRETCH 4 1 1.0852086 -0.0000496 5 BEND 4 1 2 111.0319946 -0.0014112 6 TORSION 4 1 2 3 120.6750779 -0.0001237 7 STRETCH 5 1 1.0857465 0.0000859 8 BEND 5 1 2 110.9266001 -0.0002570 9 TORSION 5 1 2 3 -119.3483100 -0.0000450 10 STRETCH 6 2 1.0855700 0.0002868 11 BEND 6 2 1 111.0512526 -0.0014962 12 TORSION 6 2 1 3 133.3331506 0.0011994 13 STRETCH 7 2 1.0848246 -0.0004687 14 BEND 7 2 1 111.1616825 -0.0006503 15 TORSION 7 2 1 3 12.2448959 -0.0049237 16 STRETCH 8 2 1.0848907 -0.0007643 17 BEND 8 2 1 110.7226429 -0.0006397 18 TORSION 8 2 1 3 -107.0637037 -0.0006417 MAXIMUM GRADIENT = 0.0014962 RMS GRADIENT = 0.0007515 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000418313 PREDICTED ENERGY CHANGE WAS -0.0000623189 RATIO= 0.671 GDIIS STEP HAS LENGTH = 0.008310 RADIUS OF STEP TAKEN= 0.00831 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000694 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.53% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7733457536 0.0013326555 0.0062337417 C 6.0 0.7735672920 -0.0014937554 -0.0062171125 H 1.0 -1.1570430778 0.4016545831 0.9394579674 H 1.0 -1.1725130715 0.5972592769 -0.8082305772 H 1.0 -1.1644229794 -1.0060888841 -0.0979316865 H 1.0 1.1621745176 -0.9538377445 -0.3523518216 H 1.0 1.1733834022 0.1911106783 0.9846620507 H 1.0 1.1557833886 0.7718203566 -0.6658038645 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9233416 1.5469657 2 STRETCH 3 1 2.0513660 1.0855362 3 BEND 3 1 2 1.9401840 111.1643522 4 STRETCH 4 1 2.0508668 1.0852720 5 BEND 4 1 2 1.9420183 111.2694541 6 TORSION 4 1 2 3 2.1065635 120.6971964 7 STRETCH 5 1 2.0516282 1.0856749 8 BEND 5 1 2 1.9366385 110.9612153 9 TORSION 5 1 2 3 -2.0826314 -119.3259924 10 STRETCH 6 2 2.0508395 1.0852575 11 BEND 6 2 1 1.9414625 111.2376102 12 TORSION 6 2 1 3 2.3225236 133.0708026 13 STRETCH 7 2 2.0517160 1.0857214 14 BEND 7 2 1 1.9396722 111.1350292 15 TORSION 7 2 1 3 0.2137138 12.2448959 16 STRETCH 8 2 2.0520360 1.0858907 17 BEND 8 2 1 1.9343091 110.8277481 18 TORSION 8 2 1 3 -1.8684274 -107.0530066 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5469657 H 1 1.0855362 2 111.1643522 H 1 1.0852720 2 111.2694541 3 120.6971964 0 H 1 1.0856749 2 110.9612153 3 -119.3259924 0 H 2 1.0852575 1 111.2376102 3 133.0708026 0 H 2 1.0857214 1 111.1350292 3 12.2448959 0 H 2 1.0858907 1 110.8277481 3 -107.0530066 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5469657 * 1.0855362 * 1.0852720 * 2 C 1.5469657 * 0.0000000 2.1872554 * 2.1883692 * 3 H 1.0855362 * 2.1872554 * 0.0000000 1.7586687 * 4 H 1.0852720 * 2.1883692 * 1.7586687 * 0.0000000 5 H 1.0856749 * 2.1848179 * 1.7487062 * 1.7536577 * 6 H 2.1879609 * 1.0852575 * 2.9807553 * 2.8398052 * 7 H 2.1870281 * 1.0857214 * 2.3403546 * 2.9803776 * 8 H 2.1833060 * 1.0858907 * 2.8395518 * 2.3391711 * H H H H 1 C 1.0856749 * 2.1879609 * 2.1870281 * 2.1833060 * 2 C 2.1848179 * 1.0852575 * 1.0857214 * 1.0858907 * 3 H 1.7487062 * 2.9807553 * 2.3403546 * 2.8395518 * 4 H 1.7536577 * 2.8398052 * 2.9803776 * 2.3391711 * 5 H 0.0000000 2.3410501 * 2.8408862 * 2.9777169 * 6 H 2.3410501 * 0.0000000 1.7602950 * 1.7539068 * 7 H 2.8408862 * 1.7602950 * 0.0000000 1.7497346 * 8 H 2.9777169 * 1.7539068 * 1.7497346 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.48% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07830335E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 300.89%, TOTAL = 88.36% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302083276 -78.302083276 0.000663477 0.000347224 0.000000000 1.000000000 2 1 0 -78.302084576 -0.000001300 0.000287229 0.000092128 0.000000000 1.000000000 3 2 0 -78.302084700 -0.000000125 0.000024248 0.000013585 0.000000000 1.000000000 4 3 0 -78.302084701 -0.000000001 0.000005858 0.000001868 0.000000000 1.000000000 5 4 0 -78.302084701 0.000000000 0.000000508 0.000000472 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3020847013 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.08% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 184.81%, TOTAL = 88.58% NSERCH= 7 ENERGY= -78.3020847 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002744 0.0027289 -0.0011659 2 C 6.0 0.0001855 -0.0031932 0.0008889 3 H 1.0 -0.0001874 -0.0019401 0.0007829 4 H 1.0 -0.0000229 0.0000200 0.0000960 5 H 1.0 -0.0001437 0.0001177 -0.0000631 6 H 1.0 -0.0001364 0.0000391 -0.0001089 7 H 1.0 0.0000803 0.0021992 -0.0001976 8 H 1.0 -0.0000499 0.0000285 -0.0002323 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5469657 0.0000784 2 STRETCH 3 1 1.0855362 0.0000238 3 BEND 3 1 2 111.1643522 0.0003993 4 STRETCH 4 1 1.0852720 -0.0000527 5 BEND 4 1 2 111.2694541 0.0000941 6 TORSION 4 1 2 3 120.6971964 -0.0001386 7 STRETCH 5 1 1.0856749 -0.0000513 8 BEND 5 1 2 110.9612153 0.0003555 9 TORSION 5 1 2 3 -119.3259924 -0.0001463 10 STRETCH 6 2 1.0852575 -0.0000485 11 BEND 6 2 1 111.2376102 -0.0002597 12 TORSION 6 2 1 3 133.0708026 0.0002231 13 STRETCH 7 2 1.0857214 0.0002394 14 BEND 7 2 1 111.1350292 -0.0000185 15 TORSION 7 2 1 3 12.2448959 -0.0042034 16 STRETCH 8 2 1.0858907 0.0001438 17 BEND 8 2 1 110.8277481 -0.0002178 18 TORSION 8 2 1 3 -107.0530066 -0.0003052 MAXIMUM GRADIENT = 0.0003993 RMS GRADIENT = 0.0001952 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000122486 PREDICTED ENERGY CHANGE WAS -0.0000118932 RATIO= 1.030 GDIIS STEP HAS LENGTH = 0.003203 RADIUS OF STEP TAKEN= 0.00320 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000108 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.42% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7735047257 0.0014453219 0.0062099741 C 6.0 0.7733957527 -0.0015537881 -0.0063705717 H 1.0 -1.1555918319 0.4017626667 0.9400682308 H 1.0 -1.1726749050 0.5972075085 -0.8084813998 H 1.0 -1.1631702617 -1.0066231402 -0.0976515397 H 1.0 1.1632578103 -0.9537325349 -0.3515924819 H 1.0 1.1727685507 0.1907300086 0.9845385037 H 1.0 1.1567081611 0.7719470577 -0.6649690360 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9233204 1.5469545 2 STRETCH 3 1 2.0513199 1.0855118 3 BEND 3 1 2 1.9387287 111.0809722 4 STRETCH 4 1 2.0510202 1.0853531 5 BEND 4 1 2 1.9419878 111.2677034 6 TORSION 4 1 2 3 2.1071618 120.7314786 7 STRETCH 5 1 2.0517487 1.0857387 8 BEND 5 1 2 1.9351055 110.8733776 9 TORSION 5 1 2 3 -2.0820021 -119.2899331 10 STRETCH 6 2 2.0508665 1.0852718 11 BEND 6 2 1 1.9428240 111.3156183 12 TORSION 6 2 1 3 2.3214247 133.0078357 13 STRETCH 7 2 2.0513519 1.0855287 14 BEND 7 2 1 1.9391997 111.1079587 15 TORSION 7 2 1 3 0.2137138 12.2448959 16 STRETCH 8 2 2.0518840 1.0858102 17 BEND 8 2 1 1.9353786 110.8890233 18 TORSION 8 2 1 3 -1.8677860 -107.0162524 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5469545 H 1 1.0855118 2 111.0809722 H 1 1.0853531 2 111.2677034 3 120.7314786 0 H 1 1.0857387 2 110.8733776 3 -119.2899331 0 H 2 1.0852718 1 111.3156183 3 133.0078357 0 H 2 1.0855287 1 111.1079587 3 12.2448959 0 H 2 1.0858102 1 110.8890233 3 -107.0162524 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5469545 * 1.0855118 * 1.0853531 * 2 C 1.5469545 * 0.0000000 2.1861847 * 2.1883985 * 3 H 1.0855118 * 2.1861847 * 0.0000000 1.7595216 * 4 H 1.0853531 * 2.1883985 * 1.7595216 * 0.0000000 5 H 1.0857387 * 2.1837547 * 1.7494200 * 1.7543210 * 6 H 2.1889350 * 1.0852718 * 2.9804057 * 2.8409055 * 7 H 2.1865349 * 1.0855287 * 2.3383273 * 2.9801425 * 8 H 2.1840046 * 1.0858102 * 2.8389985 * 2.3403323 * H H H H 1 C 1.0857387 * 2.1889350 * 2.1865349 * 2.1840046 * 2 C 2.1837547 * 1.0852718 * 1.0855287 * 1.0858102 * 3 H 1.7494200 * 2.9804057 * 2.3383273 * 2.8389985 * 4 H 1.7543210 * 2.8409055 * 2.9801425 * 2.3403323 * 5 H 0.0000000 2.3408441 * 2.8392605 * 2.9777503 * 6 H 2.3408441 * 0.0000000 1.7592984 * 1.7539150 * 7 H 2.8392605 * 1.7592984 * 0.0000000 1.7489844 * 8 H 2.9777503 * 1.7539150 * 1.7489844 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.36% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07836424E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.00% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302085433 -78.302085433 0.000285122 0.000137171 0.000000000 1.000000000 2 1 0 -78.302085738 -0.000000306 0.000125277 0.000046562 0.000000000 1.000000000 3 2 0 -78.302085768 -0.000000030 0.000007283 0.000005760 0.000000000 1.000000000 4 3 0 -78.302085769 0.000000000 0.000002582 0.000001082 0.000000000 1.000000000 5 4 0 -78.302085769 0.000000000 0.000000194 0.000000113 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3020857687 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 769.45%, TOTAL = 88.82% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.39% NSERCH= 8 ENERGY= -78.3020858 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001626 0.0029329 -0.0010637 2 C 6.0 -0.0001106 -0.0032133 0.0007677 3 H 1.0 0.0000350 -0.0019240 0.0008735 4 H 1.0 0.0000354 0.0000716 -0.0000258 5 H 1.0 0.0000632 -0.0000340 -0.0000922 6 H 1.0 0.0000480 0.0000488 0.0000295 7 H 1.0 0.0000529 0.0021220 -0.0003962 8 H 1.0 0.0000388 -0.0000042 -0.0000928 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5469545 0.0000286 2 STRETCH 3 1 1.0855118 0.0000296 3 BEND 3 1 2 111.0809722 -0.0000929 4 STRETCH 4 1 1.0853531 0.0000457 5 BEND 4 1 2 111.2677034 -0.0001146 6 TORSION 4 1 2 3 120.7314786 -0.0000821 7 STRETCH 5 1 1.0857387 0.0000177 8 BEND 5 1 2 110.8733776 -0.0001543 9 TORSION 5 1 2 3 -119.2899331 -0.0001680 10 STRETCH 6 2 1.0852718 -0.0000350 11 BEND 6 2 1 111.3156183 0.0001330 12 TORSION 6 2 1 3 133.0078357 -0.0000222 13 STRETCH 7 2 1.0855287 0.0000337 14 BEND 7 2 1 111.1079587 0.0000876 15 TORSION 7 2 1 3 12.2448959 -0.0041310 16 STRETCH 8 2 1.0858102 0.0000670 17 BEND 8 2 1 110.8890233 0.0000343 18 TORSION 8 2 1 3 -107.0162524 -0.0001404 MAXIMUM GRADIENT = 0.0001680 RMS GRADIENT = 0.0000876 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000010674 PREDICTED ENERGY CHANGE WAS -0.0000011737 RATIO= 0.909 GDIIS STEP HAS LENGTH = 0.001575 RADIUS OF STEP TAKEN= 0.00157 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000027 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.32% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7734297062 0.0014855734 0.0061710926 C 6.0 0.7734248417 -0.0016053078 -0.0064043553 H 1.0 -1.1556015172 0.4018012737 0.9399322548 H 1.0 -1.1730099295 0.5967324519 -0.8086231227 H 1.0 -1.1634750706 -1.0065013386 -0.0968962443 H 1.0 1.1631759757 -0.9537398169 -0.3519882727 H 1.0 1.1723301939 0.1906890771 0.9845995938 H 1.0 1.1566382682 0.7724440877 -0.6642467205 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9232339 1.5469088 2 STRETCH 3 1 2.0512173 1.0854574 3 BEND 3 1 2 1.9388515 111.0880058 4 STRETCH 4 1 2.0509169 1.0852985 5 BEND 4 1 2 1.9424484 111.2940947 6 TORSION 4 1 2 3 2.1076394 120.7588412 7 STRETCH 5 1 2.0517204 1.0857237 8 BEND 5 1 2 1.9354330 110.8921411 9 TORSION 5 1 2 3 -2.0812464 -119.2466329 10 STRETCH 6 2 2.0509356 1.0853084 11 BEND 6 2 1 1.9427589 111.3118838 12 TORSION 6 2 1 3 2.3218010 133.0294009 13 STRETCH 7 2 2.0511943 1.0854453 14 BEND 7 2 1 1.9387587 111.0826904 15 TORSION 7 2 1 3 0.2137138 12.2448959 16 STRETCH 8 2 2.0516905 1.0857079 17 BEND 8 2 1 1.9352625 110.8823754 18 TORSION 8 2 1 3 -1.8668397 -106.9620375 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5469088 H 1 1.0854574 2 111.0880058 H 1 1.0852985 2 111.2940947 3 120.7588412 0 H 1 1.0857237 2 110.8921411 3 -119.2466329 0 H 2 1.0853084 1 111.3118838 3 133.0294009 0 H 2 1.0854453 1 111.0826904 3 12.2448959 0 H 2 1.0857079 1 110.8823754 3 -106.9620375 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5469088 * 1.0854574 * 1.0852985 * 2 C 1.5469088 * 0.0000000 2.1861913 * 2.1886460 * 3 H 1.0854574 * 2.1861913 * 0.0000000 1.7594735 * 4 H 1.0852985 * 2.1886460 * 1.7594735 * 0.0000000 5 H 1.0857237 * 2.1839382 * 1.7488258 * 1.7541393 * 6 H 2.1888753 * 1.0853084 * 2.9804831 * 2.8408175 * 7 H 2.1861157 * 1.0854453 * 2.3379114 * 2.9801240 * 8 H 2.1838039 * 1.0857079 * 2.8385241 * 2.3407221 * H H H H 1 C 1.0857237 * 2.1888753 * 2.1861157 * 2.1838039 * 2 C 2.1839382 * 1.0853084 * 1.0854453 * 1.0857079 * 3 H 1.7488258 * 2.9804831 * 2.3379114 * 2.8385241 * 4 H 1.7541393 * 2.8408175 * 2.9801240 * 2.3407221 * 5 H 0.0000000 2.3411879 * 2.8388174 * 2.9781637 * 6 H 2.3411879 * 0.0000000 1.7596217 * 1.7542118 * 7 H 2.8388174 * 1.7596217 * 0.0000000 1.7485363 * 8 H 2.9781637 * 1.7542118 * 1.7485363 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.23% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07842903E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 87.87% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302085931 -78.302085931 0.000205677 0.000104757 0.000000000 1.000000000 2 1 0 -78.302086032 -0.000000101 0.000096377 0.000034604 0.000000000 1.000000000 3 2 0 -78.302086043 -0.000000011 0.000002326 0.000001636 0.000000000 1.000000000 4 3 0 -78.302086043 0.000000000 0.000000845 0.000000341 0.000000000 1.000000000 5 4 0 -78.302086043 0.000000000 0.000000041 0.000000029 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3020860431 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 436.86%, TOTAL = 88.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.72% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.30% NSERCH= 9 ENERGY= -78.3020860 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000282 0.0030450 -0.0011254 2 C 6.0 0.0000223 -0.0032271 0.0007345 3 H 1.0 0.0000096 -0.0020244 0.0008390 4 H 1.0 0.0000074 0.0000211 0.0000141 5 H 1.0 -0.0000027 0.0000144 -0.0000320 6 H 1.0 0.0000129 -0.0000160 0.0000093 7 H 1.0 -0.0000170 0.0022002 -0.0004683 8 H 1.0 -0.0000043 -0.0000133 0.0000288 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5469088 0.0000135 2 STRETCH 3 1 1.0854574 -0.0000282 3 BEND 3 1 2 111.0880058 0.0000073 4 STRETCH 4 1 1.0852985 -0.0000018 5 BEND 4 1 2 111.2940947 -0.0000146 6 TORSION 4 1 2 3 120.7588412 -0.0000486 7 STRETCH 5 1 1.0857237 -0.0000094 8 BEND 5 1 2 110.8921411 0.0000128 9 TORSION 5 1 2 3 -119.2466329 -0.0000639 10 STRETCH 6 2 1.0853084 0.0000157 11 BEND 6 2 1 111.3118838 0.0000157 12 TORSION 6 2 1 3 133.0294009 -0.0000272 13 STRETCH 7 2 1.0854453 -0.0000440 14 BEND 7 2 1 111.0826904 -0.0000037 15 TORSION 7 2 1 3 12.2448959 -0.0043045 16 STRETCH 8 2 1.0857079 -0.0000284 17 BEND 8 2 1 110.8823754 0.0000124 18 TORSION 8 2 1 3 -106.9620375 0.0000257 MAXIMUM GRADIENT = 0.0000639 RMS GRADIENT = 0.0000266 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7734297062 0.0014855734 0.0061710926 C 6.0 0.7734248417 -0.0016053078 -0.0064043553 H 1.0 -1.1556015172 0.4018012737 0.9399322548 H 1.0 -1.1730099295 0.5967324519 -0.8086231227 H 1.0 -1.1634750706 -1.0065013386 -0.0968962443 H 1.0 1.1631759757 -0.9537398169 -0.3519882727 H 1.0 1.1723301939 0.1906890771 0.9845995938 H 1.0 1.1566382682 0.7724440877 -0.6642467205 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9232339 1.5469088 2 STRETCH 3 1 2.0512173 1.0854574 3 BEND 3 1 2 1.9388515 111.0880058 4 STRETCH 4 1 2.0509169 1.0852985 5 BEND 4 1 2 1.9424484 111.2940947 6 TORSION 4 1 2 3 2.1076394 120.7588412 7 STRETCH 5 1 2.0517204 1.0857237 8 BEND 5 1 2 1.9354330 110.8921411 9 TORSION 5 1 2 3 -2.0812464 -119.2466329 10 STRETCH 6 2 2.0509356 1.0853084 11 BEND 6 2 1 1.9427589 111.3118838 12 TORSION 6 2 1 3 2.3218010 133.0294009 13 STRETCH 7 2 2.0511943 1.0854453 14 BEND 7 2 1 1.9387587 111.0826904 15 TORSION 7 2 1 3 0.2137138 12.2448959 16 STRETCH 8 2 2.0516905 1.0857079 17 BEND 8 2 1 1.9352625 110.8823754 18 TORSION 8 2 1 3 -1.8668397 -106.9620375 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5469088 H 1 1.0854574 2 111.0880058 H 1 1.0852985 2 111.2940947 3 120.7588412 0 H 1 1.0857237 2 110.8921411 3 -119.2466329 0 H 2 1.0853084 1 111.3118838 3 133.0294009 0 H 2 1.0854453 1 111.0826904 3 12.2448959 0 H 2 1.0857079 1 110.8823754 3 -106.9620375 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5469088 * 1.0854574 * 1.0852985 * 2 C 1.5469088 * 0.0000000 2.1861913 * 2.1886460 * 3 H 1.0854574 * 2.1861913 * 0.0000000 1.7594735 * 4 H 1.0852985 * 2.1886460 * 1.7594735 * 0.0000000 5 H 1.0857237 * 2.1839382 * 1.7488258 * 1.7541393 * 6 H 2.1888753 * 1.0853084 * 2.9804831 * 2.8408175 * 7 H 2.1861157 * 1.0854453 * 2.3379114 * 2.9801240 * 8 H 2.1838039 * 1.0857079 * 2.8385241 * 2.3407221 * H H H H 1 C 1.0857237 * 2.1888753 * 2.1861157 * 2.1838039 * 2 C 2.1839382 * 1.0853084 * 1.0854453 * 1.0857079 * 3 H 1.7488258 * 2.9804831 * 2.3379114 * 2.8385241 * 4 H 1.7541393 * 2.8408175 * 2.9801240 * 2.3407221 * 5 H 0.0000000 2.3411879 * 2.8388174 * 2.9781637 * 6 H 2.3411879 * 0.0000000 1.7596217 * 1.7542118 * 7 H 2.8388174 * 1.7596217 * 0.0000000 1.7485363 * 8 H 2.9781637 * 1.7542118 * 1.7485363 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1592576101 ELECTRONIC ENERGY = -120.4613436532 TOTAL ENERGY = -78.3020860431 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0344 -11.0340 -0.9781 -0.8136 -0.5709 A A A A A 1 C 1 S -0.703553 0.699277 0.165305 0.145605 0.000065 2 C 1 S -0.030728 0.022649 -0.455089 -0.436828 -0.000254 3 C 1 X -0.002509 -0.003368 -0.055410 0.148000 0.003409 4 C 1 Y 0.000043 -0.000030 0.000717 0.000970 0.126826 5 C 1 Z 0.000003 0.000043 0.000138 -0.001722 0.378324 6 C 2 S 0.698548 0.704276 0.165307 -0.145602 0.000112 7 C 2 S 0.030566 0.022867 -0.455094 0.436818 -0.000415 8 C 2 X -0.002533 0.003350 0.055405 0.148012 0.003121 9 C 2 Y 0.000049 0.000035 -0.000838 0.001102 0.132506 10 C 2 Z 0.000014 -0.000034 -0.000372 -0.001467 0.376892 11 H 3 S 0.005067 -0.004877 -0.112595 -0.168793 0.313045 12 H 4 S 0.005063 -0.004873 -0.112489 -0.168722 -0.181040 13 H 5 S 0.005067 -0.004882 -0.112597 -0.168892 -0.132002 14 H 6 S -0.005028 -0.004909 -0.112476 0.168721 -0.197513 15 H 7 S -0.005032 -0.004913 -0.112600 0.168797 0.311006 16 H 8 S -0.005033 -0.004919 -0.112612 0.168888 -0.113487 6 7 8 9 10 -0.5704 -0.4710 -0.4591 -0.4585 0.6358 A A A A A 1 C 1 S -0.000532 -0.022559 0.000052 -0.001111 0.005800 2 C 1 S 0.001798 0.095935 -0.000237 0.004639 -0.033941 3 C 1 X -0.001675 0.539602 -0.004639 0.014516 -0.026193 4 C 1 Y 0.376392 -0.011242 -0.144995 0.385937 -0.651723 5 C 1 Z -0.134499 -0.001821 -0.383540 -0.136071 0.293061 6 C 2 S 0.000555 -0.022562 0.000093 -0.001118 -0.005879 7 C 2 S -0.001887 0.095949 -0.000373 0.004663 0.034437 8 C 2 X -0.001673 -0.539607 0.004311 -0.014423 -0.026250 9 C 2 Y 0.379161 0.010971 0.130481 -0.385499 -0.673597 10 C 2 Z -0.124922 0.001386 0.387871 0.139723 0.247712 11 H 3 S 0.021150 -0.145108 -0.388020 0.026023 0.008333 12 H 4 S 0.261476 -0.152569 0.214849 0.315803 0.614801 13 H 5 S -0.282674 -0.132735 0.174011 -0.355016 -0.608554 14 H 6 S -0.249270 -0.152923 -0.241851 0.295410 -0.544966 15 H 7 S -0.041328 -0.144512 0.384414 0.060455 -0.133578 16 H 8 S 0.290611 -0.132968 -0.141556 -0.369088 0.663220 11 12 13 14 15 0.6361 0.6798 0.7361 0.7886 0.8094 A A A A A 1 C 1 S 0.000648 -0.105355 0.149381 0.173633 0.002151 2 C 1 S -0.003817 0.606214 -0.968176 -1.110736 -0.014001 3 C 1 X -0.008905 0.966182 0.444643 0.256961 0.003847 4 C 1 Y -0.310608 -0.024846 -0.011473 0.017556 0.791785 5 C 1 Z -0.648194 -0.001367 0.000002 0.004284 -0.321300 6 C 2 S -0.000569 0.105379 0.149318 -0.173656 0.002934 7 C 2 S 0.003295 -0.606364 -0.967792 1.110893 -0.019026 8 C 2 X -0.008720 0.966119 -0.444762 0.256867 -0.004885 9 C 2 Y -0.229895 -0.024080 0.011226 0.006737 -0.817538 10 C 2 Z -0.677708 -0.001274 0.000992 -0.016129 0.243312 11 H 3 S 0.710058 0.039978 0.521752 0.537724 -0.003435 12 H 4 S -0.342473 0.056336 0.532160 0.545975 -0.593885 13 H 5 S -0.365590 0.013659 0.509692 0.562130 0.622269 14 H 6 S -0.445650 -0.056353 0.531927 -0.549023 -0.560595 15 H 7 S 0.697385 -0.039055 0.521349 -0.538235 -0.055489 16 H 8 S -0.252757 -0.014327 0.509942 -0.558810 0.647906 16 0.8106 A 1 C 1 S 0.002461 2 C 1 S -0.015794 3 C 1 X -0.004878 4 C 1 Y -0.300995 5 C 1 Z -0.798938 6 C 2 S -0.002710 7 C 2 S 0.017413 8 C 2 X 0.009829 9 C 2 Y 0.264433 10 C 2 Z 0.813424 11 H 3 S 0.707845 12 H 4 S -0.369826 13 H 5 S -0.315673 14 H 6 S 0.414461 15 H 7 S -0.705700 16 H 8 S 0.266117 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1427184642 TWO ELECTRON ENERGY = 67.6813748110 NUCLEAR REPULSION ENERGY = 42.1592576101 ------------------ TOTAL ENERGY = -78.3020860431 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6813748110 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8195891082 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1592576101 ------------------ TOTAL POTENTIAL ENERGY = -155.9789566871 TOTAL KINETIC ENERGY = 77.6768706440 VIRIAL RATIO (V/T) = 2.0080489262 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.008539 0.994441 0.718777 0.577587 0.555736 2 0.994245 1.008735 0.718790 0.577578 0.557018 3 -0.000468 -0.000526 0.093789 0.140771 0.292980 4 -0.000468 -0.000525 0.093516 0.140587 0.097763 5 -0.000467 -0.000526 0.093906 0.141059 0.052249 6 -0.000461 -0.000532 0.093488 0.140586 0.116392 7 -0.000461 -0.000533 0.093800 0.140779 0.289223 8 -0.000460 -0.000533 0.093934 0.141052 0.038639 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.557213 0.836695 0.464841 0.463161 2 0.555922 0.836687 0.462935 0.465085 3 0.001287 0.055477 0.356049 0.001599 4 0.204282 0.061065 0.109458 0.235049 5 0.238503 0.046770 0.071422 0.298406 6 0.185678 0.061338 0.138614 0.205612 7 0.005004 0.055041 0.349479 0.008631 8 0.252111 0.046927 0.047202 0.322456 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18243 1.01218 3 C 1 X 0.96193 0.99765 4 C 1 Y 1.02082 1.04613 5 C 1 Z 1.01979 1.04492 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18243 1.01218 8 C 2 X 0.96193 0.99765 9 C 2 Y 1.02003 1.04519 10 C 2 Z 1.02059 1.04587 11 H 3 S 0.94096 0.97123 12 H 4 S 0.94073 0.97106 13 H 5 S 0.94132 0.97151 14 H 6 S 0.94072 0.97105 15 H 7 S 0.94096 0.97123 16 H 8 S 0.94133 0.97152 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7225915 2 0.3588859 4.7225987 3 0.3853022 -0.0200959 0.6239117 4 0.3856263 -0.0200162 -0.0219977 0.6229690 5 0.3848876 -0.0201944 -0.0225753 -0.0222927 0.6250311 6 -0.0200048 0.3856351 0.0015529 0.0009872 -0.0060946 7 -0.0201001 0.3852963 -0.0061289 0.0015542 0.0009904 8 -0.0202003 0.3848861 0.0009909 -0.0061025 0.0015694 6 7 8 6 0.6229172 7 -0.0219882 0.6239324 8 -0.0222889 -0.0225919 0.6250642 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176988 -0.176988 6.086196 -0.086196 2 C 6.176996 -0.176996 6.086202 -0.086202 3 H 0.940960 0.059040 0.971228 0.028772 4 H 0.940728 0.059272 0.971062 0.028938 5 H 0.941322 0.058678 0.971512 0.028488 6 H 0.940716 0.059284 0.971051 0.028949 7 H 0.940964 0.059036 0.971232 0.028768 8 H 0.941327 0.058673 0.971518 0.028482 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.547 1.004 1 3 1.085 0.985 1 4 1.085 0.985 1 5 1.086 0.986 2 6 1.085 0.985 2 7 1.085 0.985 2 8 1.086 0.986 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.996 0.996 0.000 5 H 0.997 0.997 0.000 6 H 0.996 0.996 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000012 0.000461 0.001067 0.001162 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.14% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.11% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3020860431 -2.820057372E-05 3.045018090E-03-1.125397975E-03 2.229770894E-05-3.227082923E-03 7.344760862E-04 9.590781921E-06-2.024360279E-03 8.390345959E-04 7.427059675E-06 2.110457758E-05 1.411741227E-05-2.721670323E-06 1.443977611E-05-3.197257112E-05 1.285963697E-05-1.600074209E-05 9.274225837E-06-1.695676630E-05 2.200170800E-03 -4.683392363E-04-4.296176718E-06-1.328929943E-05 2.880746255E-05 1.200529526E-05 4.607476782E-04 1.066626242E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.08% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -47.76185 COORD 2= 0.00000 HAS ENERGY VALUE -78.3020860431 C -0.7734297062 0.0014855734 0.0061710926 C 0.7734248417 -0.0016053078 -0.0064043553 H -1.1556015172 0.4018012737 0.9399322548 H -1.1730099295 0.5967324519 -0.8086231227 H -1.1634750706 -1.0065013386 -0.0968962443 H 1.1631759757 -0.9537398169 -0.3519882727 H 1.1723301939 0.1906890771 0.9845995938 H 1.1566382682 0.7724440877 -0.6642467205 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.08502339 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00430588 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00004283 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869453 15 TORSION 7 2 1 3 0.2671422 15.3061200 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7662779103 0.0011383548 -0.0004728268 C 6.0 0.7643608133 -0.0541200720 0.0026304468 H 1.0 -1.1425953736 0.6840662393 0.7956760646 H 1.0 -1.1503325436 0.3710893976 -0.9790222925 H 1.0 -1.2026042347 -1.0083479687 0.1794018821 H 1.0 1.1406648148 -0.7374040404 -0.7932192267 H 1.0 1.1770067454 0.3660744484 0.9487174916 H 1.0 1.2006871377 0.9553662515 -0.1772442621 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869453 15 TORSION 7 2 1 3 0.2671422 15.3061200 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869453 3 15.3061200 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 704.21%, TOTAL = 89.12% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04771769E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9098 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.78% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.177457726 -78.177457726 0.104658827 0.070923876 0.000000000 1.000000000 2 1 0 -78.214770978 -0.037313252 0.057416565 0.025879909 0.000000000 1.000000000 3 2 0 -78.220525591 -0.005754613 0.004224954 0.001956403 0.000000000 1.000000000 4 3 0 -78.220597307 -0.000071715 0.002887846 0.000805936 0.000000000 1.000000000 5 4 0 -78.220610965 -0.000013658 0.000353060 0.000140790 0.000000000 1.000000000 6 5 0 -78.220611257 -0.000000292 0.000127651 0.000041415 0.000000000 1.000000000 7 6 0 -78.220611291 -0.000000034 0.000010182 0.000006381 0.000000000 1.000000000 8 7 0 -78.220611292 0.000000000 0.000004642 0.000002023 0.000000000 1.000000000 9 8 0 -78.220611292 0.000000000 0.000000647 0.000000253 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2206112916 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.35% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.24% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 251.52%, TOTAL = 89.00% NSERCH= 0 ENERGY= -78.2206113 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0251110 -0.0028750 -0.0006744 2 C 6.0 -0.0232644 -0.1025133 0.0001503 3 H 1.0 -0.0074121 0.0146861 0.0173819 4 H 1.0 -0.0062824 0.0090095 -0.0198524 5 H 1.0 -0.0088220 -0.0210166 0.0031480 6 H 1.0 -0.0122998 -0.0025682 -0.0477525 7 H 1.0 0.0007111 0.1064866 -0.0340678 8 H 1.0 0.0322586 -0.0012092 0.0816667 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0026000 2 STRETCH 3 1 1.1143870 0.0239212 3 BEND 3 1 2 110.9854990 -0.0015001 4 STRETCH 4 1 1.1144150 0.0225880 5 BEND 4 1 2 110.9869450 -0.0032626 6 TORSION 4 1 2 3 119.9932530 -0.0028759 7 STRETCH 5 1 1.1143600 0.0230011 8 BEND 5 1 2 110.9948120 -0.0004271 9 TORSION 5 1 2 3 -120.0061940 -0.0011533 10 STRETCH 6 2 1.1143870 0.0315242 11 BEND 6 2 1 110.9854990 -0.0531973 12 TORSION 6 2 1 3 179.9743770 0.0558305 13 STRETCH 7 2 1.1144150 0.0114925 14 BEND 7 2 1 110.9869453 -0.0165024 15 TORSION 7 2 1 3 15.3061200 -0.2181285 16 STRETCH 8 2 1.1143600 -0.0016468 17 BEND 8 2 1 110.9948120 0.0745166 18 TORSION 8 2 1 3 -59.9938060 0.1579776 MAXIMUM GRADIENT = 0.1579776 RMS GRADIENT = 0.0468440 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.805932 TRIM/QA LAMBDA FOR NON-TS MODES = -0.41417026 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01072556 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00004604 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.91% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665719177 0.0067244014 -0.0004541580 C 6.0 0.7655173621 -0.0556343284 0.0112553894 H 1.0 -1.1429565552 0.6360562602 0.8159576469 H 1.0 -1.1414503264 0.4211843482 -0.9460136104 H 1.0 -1.2026383719 -0.9937690822 0.1199133968 H 1.0 1.2189250351 -0.7283170814 -0.7197303623 H 1.0 1.1959874206 0.3020600171 0.9654727666 H 1.0 1.0846892117 0.9451477559 -0.3642081836 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8977108 1.5334025 2 STRETCH 3 1 2.0737557 1.0973843 3 BEND 3 1 2 1.9394184 111.1204873 4 STRETCH 4 1 2.0755986 1.0983595 5 BEND 4 1 2 1.9422117 111.2805346 6 TORSION 4 1 2 3 2.0986074 120.2413488 7 STRETCH 5 1 2.0749412 1.0980116 8 BEND 5 1 2 1.9378957 111.0332432 9 TORSION 5 1 2 3 -2.0927667 -119.9067017 10 STRETCH 6 2 2.0635435 1.0919802 11 BEND 6 2 1 2.0206128 115.7725831 12 TORSION 6 2 1 3 3.0570850 175.1580677 13 STRETCH 7 2 2.0905022 1.1062461 14 BEND 7 2 1 1.9630060 112.4719565 15 TORSION 7 2 1 3 0.2671422 15.3061200 16 STRETCH 8 2 2.1080472 1.1155305 17 BEND 8 2 1 1.8201913 104.2892776 18 TORSION 8 2 1 3 -1.2849465 -73.6220090 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5334025 H 1 1.0973843 2 111.1204873 H 1 1.0983595 2 111.2805346 3 120.2413488 0 H 1 1.0980116 2 111.0332432 3 -119.9067017 0 H 2 1.0919802 1 115.7725831 3 175.1580677 0 H 2 1.1062461 1 112.4719565 3 15.3061200 0 H 2 1.1155305 1 104.2892776 3 -73.6220090 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5334025 * 1.0973843 * 1.0983595 * 2 C 1.5334025 * 0.0000000 2.1836333 * 2.1863773 * 3 H 1.0973843 * 2.1836333 * 0.0000000 1.7750253 * 4 H 1.0983595 * 2.1863773 * 1.7750253 * 0.0000000 5 H 1.0980116 * 2.1830118 * 1.7732372 * 1.7725794 * 6 H 2.2360327 * 1.0919802 * 3.1302295 2.6351337 * 7 H 2.2072329 * 1.1062461 * 2.3673967 * 3.0218514 8 H 2.1071600 * 1.1155305 * 2.5398296 * 2.3598162 * H H H H 1 C 1.0980116 * 2.2360327 * 2.2072329 * 2.1071600 * 2 C 2.1830118 * 1.0919802 * 1.1062461 * 1.1155305 * 3 H 1.7732372 * 3.1302295 2.3673967 * 2.5398296 * 4 H 1.7725794 * 2.6351337 * 3.0218514 2.3598162 * 5 H 0.0000000 2.5767103 * 2.8543912 * 3.0373738 6 H 2.5767103 * 0.0000000 1.9753766 * 1.7160710 * 7 H 2.8543912 * 1.9753766 * 0.0000000 1.4812159 * 8 H 3.0373738 1.7160710 * 1.4812159 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.85% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06594819E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9098 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.52% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.261660897 -78.261660897 0.031329596 0.013640567 0.000000000 1.000000000 2 1 0 -78.264303765 -0.002642867 0.014013497 0.004004836 0.000000000 1.000000000 3 2 0 -78.264593470 -0.000289705 0.000413777 0.000245481 0.000000000 1.000000000 4 3 0 -78.264594295 -0.000000825 0.000164092 0.000083386 0.000000000 1.000000000 5 4 0 -78.264594361 -0.000000066 0.000012361 0.000007239 0.000000000 1.000000000 6 5 0 -78.264594362 -0.000000001 0.000003541 0.000001633 0.000000000 1.000000000 7 6 0 -78.264594362 0.000000000 0.000000354 0.000000152 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2645943621 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 268.97%, TOTAL = 89.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.19% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.75% NSERCH= 1 ENERGY= -78.2645944 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0164374 0.0161989 -0.0031050 2 C 6.0 -0.0192476 -0.1185212 0.0147404 3 H 1.0 -0.0050783 0.0051788 0.0077423 4 H 1.0 -0.0046394 0.0050820 -0.0083110 5 H 1.0 -0.0016942 -0.0092788 -0.0000432 6 H 1.0 -0.0033206 0.0148116 -0.0310199 7 H 1.0 0.0009991 0.0703933 -0.0097526 8 H 1.0 0.0165436 0.0161354 0.0297490 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5334025 -0.0042941 2 STRETCH 3 1 1.0973843 0.0104717 3 BEND 3 1 2 111.1204873 0.0032284 4 STRETCH 4 1 1.0983595 0.0106559 5 BEND 4 1 2 111.2805346 0.0023124 6 TORSION 4 1 2 3 120.2413488 -0.0024718 7 STRETCH 5 1 1.0980116 0.0091228 8 BEND 5 1 2 111.0332432 -0.0043540 9 TORSION 5 1 2 3 -119.9067017 -0.0022415 10 STRETCH 6 2 1.0919802 0.0102621 11 BEND 6 2 1 115.7725831 -0.0197501 12 TORSION 6 2 1 3 175.1580677 0.0586383 13 STRETCH 7 2 1.1062461 0.0147375 14 BEND 7 2 1 112.4719565 -0.0171301 15 TORSION 7 2 1 3 15.3061200 -0.1333756 16 STRETCH 8 2 1.1155305 0.0091962 17 BEND 8 2 1 104.2892776 0.0300864 18 TORSION 8 2 1 3 -73.6220090 0.0686944 MAXIMUM GRADIENT = 0.0686944 RMS GRADIENT = 0.0241797 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0439830705 PREDICTED ENERGY CHANGE WAS -0.0484309520 RATIO= 0.908 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.480192 RADIUS OF STEP TAKEN= 0.48019 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01717175 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00011816 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.63% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739368256 0.0070272051 -0.0028752643 C 6.0 0.7695323698 -0.0348329670 0.0120417580 H 1.0 -1.1254547616 0.5372324669 0.8681462393 H 1.0 -1.1164459575 0.4960634471 -0.9007456975 H 1.0 -1.2263795195 -0.9764278601 0.0229419173 H 1.0 1.2775325701 -0.8279294341 -0.5125266746 H 1.0 1.2837194407 0.2002459240 0.9174462018 H 1.0 0.9594713306 0.9018939875 -0.5044057905 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9179427 1.5441088 2 STRETCH 3 1 2.0382437 1.0785921 3 BEND 3 1 2 1.9084713 109.3473516 4 STRETCH 4 1 2.0376123 1.0782580 5 BEND 4 1 2 1.9154372 109.7464663 6 TORSION 4 1 2 3 2.1125516 121.0402918 7 STRETCH 5 1 2.0462818 1.0828457 8 BEND 5 1 2 1.9744737 113.1290097 9 TORSION 5 1 2 3 -2.0775950 -119.0374272 10 STRETCH 6 2 2.0372600 1.0780715 11 BEND 6 2 1 2.0786004 119.0950324 12 TORSION 6 2 1 3 2.7047555 154.9710720 13 STRETCH 7 2 2.0171511 1.0674304 14 BEND 7 2 1 2.0757077 118.9292893 15 TORSION 7 2 1 3 0.2671422 15.3061200 16 STRETCH 8 2 2.0529874 1.0863942 17 BEND 8 2 1 1.7181233 98.4412144 18 TORSION 8 2 1 3 -1.5369211 -88.0590919 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5441088 H 1 1.0785921 2 109.3473516 H 1 1.0782580 2 109.7464663 3 121.0402918 0 H 1 1.0828457 2 113.1290097 3 -119.0374272 0 H 2 1.0780715 1 119.0950324 3 154.9710720 0 H 2 1.0674304 1 118.9292893 3 15.3061200 0 H 2 1.0863942 1 98.4412144 3 -88.0590919 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5441088 * 1.0785921 * 1.0782580 * 2 C 1.5441088 * 0.0000000 2.1566525 * 2.1614685 * 3 H 1.0785921 * 2.1566525 * 0.0000000 1.7693939 * 4 H 1.0782580 * 2.1614685 * 1.7693939 * 0.0000000 5 H 1.0828457 * 2.2068947 * 1.7365839 * 1.7416988 * 6 H 2.2727569 * 1.0780715 * 3.0893807 2.7631150 * 7 H 2.2623604 * 1.0674304 * 2.4331278 * 3.0255782 8 H 2.0142054 * 1.0863942 * 2.5226561 * 2.1520261 * H H H H 1 C 1.0828457 * 2.2727569 * 2.2623604 * 2.0142054 * 2 C 2.2068947 * 1.0780715 * 1.0674304 * 1.0863942 * 3 H 1.7365839 * 3.0893807 2.4331278 * 2.5226561 * 4 H 1.7416988 * 2.7631150 * 3.0255782 2.1520261 * 5 H 0.0000000 2.5648302 * 2.9129531 * 2.9298690 * 6 H 2.5648302 * 0.0000000 1.7612511 * 1.7588400 * 7 H 2.9129531 * 1.7612511 * 0.0000000 1.6183664 * 8 H 2.9298690 * 1.7588400 * 1.6183664 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.57% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08857267E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 286.86%, TOTAL = 89.37% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.283000140 -78.283000140 0.037267018 0.019288149 0.000000000 1.000000000 2 1 0 -78.287970502 -0.004970362 0.016886739 0.006383785 0.000000000 1.000000000 3 2 0 -78.288453832 -0.000483330 0.000943319 0.000342359 0.000000000 1.000000000 4 3 0 -78.288455408 -0.000001576 0.000233632 0.000082933 0.000000000 1.000000000 5 4 0 -78.288455519 -0.000000111 0.000023658 0.000011832 0.000000000 1.000000000 6 5 0 -78.288455521 -0.000000002 0.000007017 0.000002698 0.000000000 1.000000000 7 6 0 -78.288455521 0.000000000 0.000000793 0.000000362 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2884555215 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.04% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 253.25%, TOTAL = 89.67% NSERCH= 2 ENERGY= -78.2884555 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0052653 0.0301876 -0.0169033 2 C 6.0 0.0015986 -0.0581424 0.0294642 3 H 1.0 0.0044757 -0.0076127 -0.0016807 4 H 1.0 0.0024822 -0.0042858 0.0031657 5 H 1.0 0.0003118 0.0043324 -0.0009365 6 H 1.0 0.0067939 0.0089153 0.0016518 7 H 1.0 0.0069918 0.0199868 -0.0302668 8 H 1.0 -0.0173887 0.0066188 0.0155056 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5441088 -0.0012324 2 STRETCH 3 1 1.0785921 -0.0065581 3 BEND 3 1 2 109.3473516 -0.0053819 4 STRETCH 4 1 1.0782580 -0.0053684 5 BEND 4 1 2 109.7464663 -0.0017627 6 TORSION 4 1 2 3 121.0402918 0.0042812 7 STRETCH 5 1 1.0828457 -0.0040874 8 BEND 5 1 2 113.1290097 0.0031605 9 TORSION 5 1 2 3 -119.0374272 -0.0015196 10 STRETCH 6 2 1.0780715 -0.0041610 11 BEND 6 2 1 119.0950324 0.0200241 12 TORSION 6 2 1 3 154.9710720 0.0067661 13 STRETCH 7 2 1.0674304 -0.0179029 14 BEND 7 2 1 118.9292893 0.0341443 15 TORSION 7 2 1 3 15.3061200 -0.0485866 16 STRETCH 8 2 1.0863942 -0.0047042 17 BEND 8 2 1 98.4412144 -0.0347031 18 TORSION 8 2 1 3 -88.0590919 0.0339040 MAXIMUM GRADIENT = 0.0347031 RMS GRADIENT = 0.0157746 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0238611594 PREDICTED ENERGY CHANGE WAS -0.0237437940 RATIO= 1.005 NR STEP HAS LENGTH = 0.335615 RADIUS OF STEP TAKEN= 0.33561 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00981011 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002082 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.59% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7752414598 0.0018892847 0.0017152921 C 6.0 0.7749100085 -0.0136764989 0.0054655121 H 1.0 -1.1426869454 0.4645083543 0.9080357159 H 1.0 -1.1287966354 0.5560837624 -0.8540090037 H 1.0 -1.2116902649 -0.9896157127 -0.0254789186 H 1.0 1.2257532738 -0.8775197394 -0.4596084575 H 1.0 1.1925870619 0.1811748977 0.9825016473 H 1.0 1.0687800438 0.8057168594 -0.6369415221 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9295180 1.5502342 2 STRETCH 3 1 2.0444438 1.0818731 3 BEND 3 1 2 1.9197207 109.9918917 4 STRETCH 4 1 2.0391510 1.0790722 5 BEND 4 1 2 1.9120887 109.5546106 6 TORSION 4 1 2 3 2.1010636 120.3820787 7 STRETCH 5 1 2.0478121 1.0836555 8 BEND 5 1 2 1.9753497 113.1791990 9 TORSION 5 1 2 3 -2.0653700 -118.3369862 10 STRETCH 6 2 2.0403605 1.0797123 11 BEND 6 2 1 2.0092367 115.1207814 12 TORSION 6 2 1 3 2.5361969 145.3133784 13 STRETCH 7 2 2.0414473 1.0802874 14 BEND 7 2 1 1.9681628 112.7674214 15 TORSION 7 2 1 3 0.2671422 15.3061199 16 STRETCH 8 2 2.0444460 1.0818742 17 BEND 8 2 1 1.8364859 105.2228920 18 TORSION 8 2 1 3 -1.7661987 -101.1957313 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5502342 H 1 1.0818731 2 109.9918917 H 1 1.0790722 2 109.5546106 3 120.3820787 0 H 1 1.0836555 2 113.1791990 3 -118.3369862 0 H 2 1.0797123 1 115.1207814 3 145.3133784 0 H 2 1.0802874 1 112.7674214 3 15.3061199 0 H 2 1.0818742 1 105.2228920 3 -101.1957313 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5502342 * 1.0818731 * 1.0790722 * 2 C 1.5502342 * 0.0000000 2.1726647 * 2.1650455 * 3 H 1.0818731 * 2.1726647 * 0.0000000 1.7644774 * 4 H 1.0790722 * 2.1650455 * 1.7644774 * 0.0000000 5 H 1.0836555 * 2.2135934 * 1.7293605 * 1.7557108 * 6 H 2.2338665 * 1.0797123 * 3.0464732 2.7847219 * 7 H 2.2059996 * 1.0802874 * 2.3535776 * 2.9836471 * 8 H 2.1105536 * 1.0818742 * 2.7191845 * 2.2223362 * H H H H 1 C 1.0836555 * 2.2338665 * 2.2059996 * 2.1105536 * 2 C 2.2135934 * 1.0797123 * 1.0802874 * 1.0818742 * 3 H 1.7293605 * 3.0464732 2.3535776 * 2.7191845 * 4 H 1.7557108 * 2.7847219 * 2.9836471 * 2.2223362 * 5 H 0.0000000 2.4783392 * 2.8578532 * 2.9660833 * 6 H 2.4783392 * 0.0000000 1.7893060 * 1.6998156 * 7 H 2.8578532 * 1.7893060 * 0.0000000 1.7401083 * 8 H 2.9660833 * 1.6998156 * 1.7401083 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.54% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08340809E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.21% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.295359203 -78.295359203 0.032581572 0.016290129 0.000000000 1.000000000 2 1 0 -78.298925122 -0.003565920 0.014696535 0.005043236 0.000000000 1.000000000 3 2 0 -78.299316334 -0.000391211 0.000612486 0.000296476 0.000000000 1.000000000 4 3 0 -78.299317079 -0.000000745 0.000241535 0.000073664 0.000000000 1.000000000 5 4 0 -78.299317135 -0.000000056 0.000011454 0.000006091 0.000000000 1.000000000 6 5 0 -78.299317136 -0.000000001 0.000004080 0.000001727 0.000000000 1.000000000 7 6 0 -78.299317136 0.000000000 0.000000553 0.000000199 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2993171360 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.78% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 243.20%, TOTAL = 89.49% NSERCH= 3 ENERGY= -78.2993171 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0071216 0.0127572 -0.0101814 2 C 6.0 0.0077594 -0.0207952 0.0196044 3 H 1.0 0.0018707 -0.0064880 -0.0001766 4 H 1.0 0.0049294 -0.0019423 0.0028646 5 H 1.0 -0.0022169 0.0035862 0.0026049 6 H 1.0 0.0038223 0.0121190 -0.0071129 7 H 1.0 -0.0012980 0.0074928 -0.0046450 8 H 1.0 -0.0077454 -0.0067298 -0.0029580 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5502342 0.0026295 2 STRETCH 3 1 1.0818731 -0.0035577 3 BEND 3 1 2 109.9918917 -0.0015643 4 STRETCH 4 1 1.0790722 -0.0048843 5 BEND 4 1 2 109.5546106 -0.0071861 6 TORSION 4 1 2 3 120.3820787 0.0000894 7 STRETCH 5 1 1.0836555 -0.0024538 8 BEND 5 1 2 113.1791990 0.0071559 9 TORSION 5 1 2 3 -118.3369862 0.0047362 10 STRETCH 6 2 1.0797123 -0.0050362 11 BEND 6 2 1 115.1207814 0.0131182 12 TORSION 6 2 1 3 145.3133784 0.0222740 13 STRETCH 7 2 1.0802874 -0.0033514 14 BEND 7 2 1 112.7674214 -0.0001935 15 TORSION 7 2 1 3 15.3061199 -0.0155411 16 STRETCH 8 2 1.0818742 -0.0054445 17 BEND 8 2 1 105.2228920 -0.0132529 18 TORSION 8 2 1 3 -101.1957313 -0.0128403 MAXIMUM GRADIENT = 0.0222740 RMS GRADIENT = 0.0083406 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0108616146 PREDICTED ENERGY CHANGE WAS -0.0093396161 RATIO= 1.163 GDIIS STEP HAS LENGTH = 0.227031 RADIUS OF STEP TAKEN= 0.22703 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00528381 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001842 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.41% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7730659728 0.0013870112 0.0037057159 C 6.0 0.7746394075 -0.0014913717 -0.0038296219 H 1.0 -1.1522957698 0.4263437957 0.9281729230 H 1.0 -1.1798231066 0.5810903141 -0.8184780071 H 1.0 -1.1631349032 -1.0076055597 -0.0779691439 H 1.0 1.1639494764 -0.9493628567 -0.3594102364 H 1.0 1.1760405477 0.1632713185 0.9952104381 H 1.0 1.1365291378 0.7875056684 -0.6660505765 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9247790 1.5477264 2 STRETCH 3 1 2.0519355 1.0858375 3 BEND 3 1 2 1.9327683 110.7394691 4 STRETCH 4 1 2.0505865 1.0851237 5 BEND 4 1 2 1.9521187 111.8481618 6 TORSION 4 1 2 3 2.0982058 120.2183395 7 STRETCH 5 1 2.0500616 1.0848459 8 BEND 5 1 2 1.9363436 110.9443164 9 TORSION 5 1 2 3 -2.0843742 -119.4258453 10 STRETCH 6 2 2.0496868 1.0846475 11 BEND 6 2 1 1.9413635 111.2319356 12 TORSION 6 2 1 3 2.3591774 135.1709077 13 STRETCH 7 2 2.0582845 1.0891973 14 BEND 7 2 1 1.9431162 111.3323583 15 TORSION 7 2 1 3 0.2671422 15.3061199 16 STRETCH 8 2 2.0631942 1.0917954 17 BEND 8 2 1 1.9103513 109.4550692 18 TORSION 8 2 1 3 -1.8363201 -105.2133900 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5477264 H 1 1.0858375 2 110.7394691 H 1 1.0851237 2 111.8481618 3 120.2183395 0 H 1 1.0848459 2 110.9443164 3 -119.4258453 0 H 2 1.0846475 1 111.2319356 3 135.1709077 0 H 2 1.0891973 1 111.3323583 3 15.3061199 0 H 2 1.0917954 1 109.4550692 3 -105.2133900 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5477264 * 1.0858375 * 1.0851237 * 2 C 1.5477264 * 0.0000000 2.1828309 * 2.1961278 * 3 H 1.0858375 * 2.1828309 * 0.0000000 1.7537086 * 4 H 1.0851237 * 2.1961278 * 1.7537086 * 0.0000000 5 H 1.0848459 * 2.1846583 * 1.7517563 * 1.7528795 * 6 H 2.1881059 * 1.0846475 * 2.9858719 * 2.8366001 * 7 H 2.1927846 * 1.0891973 * 2.3441099 * 3.0023544 8 H 2.1709697 * 1.0917954 * 2.8125977 * 2.3305212 * H H H H 1 C 1.0848459 * 2.1881059 * 2.1927846 * 2.1709697 * 2 C 2.1846583 * 1.0846475 * 1.0891973 * 1.0917954 * 3 H 1.7517563 * 2.9858719 * 2.3441099 * 2.8125977 * 4 H 1.7528795 * 2.8366001 * 3.0023544 2.3305212 * 5 H 0.0000000 2.3447650 * 2.8274386 * 2.9760240 * 6 H 2.3447650 * 0.0000000 1.7530254 * 1.7639423 * 7 H 2.8274386 * 1.7530254 * 0.0000000 1.7751107 * 8 H 2.9760240 * 1.7639423 * 1.7751107 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.36% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07676367E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.04% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.299917307 -78.299917307 0.022967387 0.011876056 0.000000000 1.000000000 2 1 0 -78.301840468 -0.001923161 0.010766604 0.003982909 0.000000000 1.000000000 3 2 0 -78.302068032 -0.000227564 0.000533362 0.000275123 0.000000000 1.000000000 4 3 0 -78.302068501 -0.000000469 0.000197559 0.000050297 0.000000000 1.000000000 5 4 0 -78.302068530 -0.000000029 0.000005303 0.000003979 0.000000000 1.000000000 6 5 0 -78.302068530 0.000000000 0.000001670 0.000000996 0.000000000 1.000000000 7 6 0 -78.302068530 0.000000000 0.000000220 0.000000142 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3020685297 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 295.04%, TOTAL = 89.81% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.71% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.32% NSERCH= 4 ENERGY= -78.3020685 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003396 0.0025851 -0.0044932 2 C 6.0 0.0013292 -0.0061008 0.0034716 3 H 1.0 0.0004297 -0.0008854 0.0007436 4 H 1.0 -0.0015812 0.0002377 0.0011119 5 H 1.0 0.0005752 0.0006832 -0.0005731 6 H 1.0 -0.0000922 0.0001537 0.0021420 7 H 1.0 0.0013338 -0.0007515 0.0034592 8 H 1.0 -0.0023341 0.0040781 -0.0058621 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5477264 0.0002259 2 STRETCH 3 1 1.0858375 0.0001365 3 BEND 3 1 2 110.7394691 -0.0010446 4 STRETCH 4 1 1.0851237 -0.0001227 5 BEND 4 1 2 111.8481618 0.0036071 6 TORSION 4 1 2 3 120.2183395 -0.0015737 7 STRETCH 5 1 1.0848459 -0.0007991 8 BEND 5 1 2 110.9443164 -0.0006389 9 TORSION 5 1 2 3 -119.4258453 -0.0011962 10 STRETCH 6 2 1.0846475 -0.0008696 11 BEND 6 2 1 111.2319356 0.0004661 12 TORSION 6 2 1 3 135.1709077 -0.0037305 13 STRETCH 7 2 1.0891973 0.0035507 14 BEND 7 2 1 111.3323583 0.0000590 15 TORSION 7 2 1 3 15.3061199 0.0025009 16 STRETCH 8 2 1.0917954 0.0057290 17 BEND 8 2 1 109.4550692 -0.0092367 18 TORSION 8 2 1 3 -105.2133900 -0.0036803 MAXIMUM GRADIENT = 0.0092367 RMS GRADIENT = 0.0031475 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0027513937 PREDICTED ENERGY CHANGE WAS -0.0029452198 RATIO= 0.934 GDIIS STEP HAS LENGTH = 0.041700 RADIUS OF STEP TAKEN= 0.04170 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00021715 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.16% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7738636850 0.0010706254 0.0051333386 C 6.0 0.7727874937 -0.0009291004 -0.0047664903 H 1.0 -1.1570952173 0.4280238168 0.9262765521 H 1.0 -1.1712621354 0.5748655018 -0.8258950854 H 1.0 -1.1628657631 -1.0095385312 -0.0702973706 H 1.0 1.1655371122 -0.9434939771 -0.3723203442 H 1.0 1.1784747275 0.1665736580 0.9866000477 H 1.0 1.1600253016 0.7818844948 -0.6487317302 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9228095 1.5466842 2 STRETCH 3 1 2.0507318 1.0852006 3 BEND 3 1 2 1.9380758 111.0435650 4 STRETCH 4 1 2.0508312 1.0852531 5 BEND 4 1 2 1.9411605 111.2203025 6 TORSION 4 1 2 3 2.1045255 120.5804287 7 STRETCH 5 1 2.0513265 1.0855152 8 BEND 5 1 2 1.9355305 110.8977301 9 TORSION 5 1 2 3 -2.0823091 -119.3075207 10 STRETCH 6 2 2.0508332 1.0852542 11 BEND 6 2 1 1.9446219 111.4186248 12 TORSION 6 2 1 3 2.3750704 136.0815078 13 STRETCH 7 2 2.0488038 1.0841803 14 BEND 7 2 1 1.9477906 111.6001826 15 TORSION 7 2 1 3 0.2671422 15.3061199 16 STRETCH 8 2 2.0505414 1.0850998 17 BEND 8 2 1 1.9387712 111.0834073 18 TORSION 8 2 1 3 -1.8223644 -104.4137865 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5466842 H 1 1.0852006 2 111.0435650 H 1 1.0852531 2 111.2203025 3 120.5804287 0 H 1 1.0855152 2 110.8977301 3 -119.3075207 0 H 2 1.0852542 1 111.4186248 3 136.0815078 0 H 2 1.0841803 1 111.6001826 3 15.3061199 0 H 2 1.0850998 1 111.0834073 3 -104.4137865 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5466842 * 1.0852006 * 1.0852531 * 2 C 1.5466842 * 0.0000000 2.1852435 * 2.1874918 * 3 H 1.0852006 * 2.1852435 * 0.0000000 1.7583710 * 4 H 1.0852531 * 2.1874918 * 1.7583710 * 0.0000000 5 H 1.0855152 * 2.1836531 * 1.7492222 * 1.7553731 * 6 H 2.1899655 * 1.0852542 * 2.9936660 * 2.8234334 * 7 H 2.1914136 * 1.0841803 * 2.3509322 * 2.9955140 * 8 H 2.1856661 * 1.0850998 * 2.8239894 * 2.3471568 * H H H H 1 C 1.0855152 * 2.1899655 * 2.1914136 * 2.1856661 * 2 C 2.1836531 * 1.0852542 * 1.0841803 * 1.0850998 * 3 H 1.7492222 * 2.9936660 * 2.3509322 * 2.8239894 * 4 H 1.7553731 * 2.8234334 * 2.9955140 * 2.3471568 * 5 H 0.0000000 2.3488379 * 2.8252694 * 2.9899173 * 6 H 2.3488379 * 0.0000000 1.7547314 * 1.7473879 * 7 H 2.8252694 * 1.7547314 * 0.0000000 1.7473574 * 8 H 2.9899173 * 1.7473879 * 1.7473574 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.11% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07855051E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 312.02%, TOTAL = 89.89% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302267361 -78.302267361 0.003230774 0.001447268 0.000000000 1.000000000 2 1 0 -78.302301992 -0.000034631 0.001409165 0.000455807 0.000000000 1.000000000 3 2 0 -78.302305308 -0.000003315 0.000113403 0.000064434 0.000000000 1.000000000 4 3 0 -78.302305331 -0.000000023 0.000022883 0.000009853 0.000000000 1.000000000 5 4 0 -78.302305332 -0.000000001 0.000002599 0.000001345 0.000000000 1.000000000 6 5 0 -78.302305332 0.000000000 0.000000428 0.000000191 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3023053320 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.63% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.52% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.14% NSERCH= 5 ENERGY= -78.3023053 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0010261 0.0023045 -0.0016077 2 C 6.0 -0.0013136 -0.0015860 0.0028043 3 H 1.0 0.0000959 -0.0020389 0.0005743 4 H 1.0 0.0000228 0.0003184 0.0002950 5 H 1.0 0.0000601 0.0001731 -0.0000570 6 H 1.0 0.0008465 0.0006762 0.0000302 7 H 1.0 0.0007359 0.0015343 -0.0018982 8 H 1.0 0.0005785 -0.0013814 -0.0001409 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5466842 0.0008431 2 STRETCH 3 1 1.0852006 -0.0003486 3 BEND 3 1 2 111.0435650 0.0000665 4 STRETCH 4 1 1.0852531 -0.0000659 5 BEND 4 1 2 111.2203025 0.0000074 6 TORSION 4 1 2 3 120.5804287 -0.0008213 7 STRETCH 5 1 1.0855152 -0.0001787 8 BEND 5 1 2 110.8977301 0.0000077 9 TORSION 5 1 2 3 -119.3075207 -0.0001338 10 STRETCH 6 2 1.0852542 -0.0002912 11 BEND 6 2 1 111.4186248 0.0020967 12 TORSION 6 2 1 3 136.0815078 0.0004038 13 STRETCH 7 2 1.0841803 -0.0012233 14 BEND 7 2 1 111.6001826 0.0026362 15 TORSION 7 2 1 3 15.3061199 -0.0034848 16 STRETCH 8 2 1.0850998 -0.0007065 17 BEND 8 2 1 111.0834073 0.0018358 18 TORSION 8 2 1 3 -104.4137865 -0.0018768 MAXIMUM GRADIENT = 0.0026362 RMS GRADIENT = 0.0011067 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002368022 PREDICTED ENERGY CHANGE WAS -0.0002685636 RATIO= 0.882 GDIIS STEP HAS LENGTH = 0.017241 RADIUS OF STEP TAKEN= 0.01724 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003181 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000012 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.08% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7726112694 0.0012838050 0.0053695413 C 6.0 0.7728171410 -0.0015442500 -0.0051827896 H 1.0 -1.1556004834 0.4301372377 0.9260572025 H 1.0 -1.1682397967 0.5711000934 -0.8292094997 H 1.0 -1.1625942826 -1.0094310781 -0.0672203830 H 1.0 1.1595286216 -0.9451930362 -0.3771841946 H 1.0 1.1707151936 0.1682383401 0.9899717214 H 1.0 1.1537394696 0.7882495948 -0.6446383969 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9205094 1.5454670 2 STRETCH 3 1 2.0512555 1.0854777 3 BEND 3 1 2 1.9383522 111.0593997 4 STRETCH 4 1 2.0507967 1.0852349 5 BEND 4 1 2 1.9393392 111.1159491 6 TORSION 4 1 2 3 2.1082349 120.7929610 7 STRETCH 5 1 2.0518115 1.0857719 8 BEND 5 1 2 1.9358581 110.9164963 9 TORSION 5 1 2 3 -2.0814340 -119.2573819 10 STRETCH 6 2 2.0513792 1.0855431 11 BEND 6 2 1 1.9392351 111.1099883 12 TORSION 6 2 1 3 2.3805050 136.3928885 13 STRETCH 7 2 2.0505762 1.0851182 14 BEND 7 2 1 1.9392026 111.1081218 15 TORSION 7 2 1 3 0.2671422 15.3061199 16 STRETCH 8 2 2.0508358 1.0852556 17 BEND 8 2 1 1.9322993 110.7125965 18 TORSION 8 2 1 3 -1.8125805 -103.8532131 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5454670 H 1 1.0854777 2 111.0593997 H 1 1.0852349 2 111.1159491 3 120.7929610 0 H 1 1.0857719 2 110.9164963 3 -119.2573819 0 H 2 1.0855431 1 111.1099883 3 136.3928885 0 H 2 1.0851182 1 111.1081218 3 15.3061199 0 H 2 1.0852556 1 110.7125965 3 -103.8532131 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5454670 * 1.0854777 * 1.0852349 * 2 C 1.5454670 * 0.0000000 2.1845712 * 2.1850958 * 3 H 1.0854777 * 2.1845712 * 0.0000000 1.7609632 * 4 H 1.0852349 * 2.1850958 * 1.7609632 * 0.0000000 5 H 1.0857719 * 2.1830030 * 1.7490015 * 1.7546333 * 6 H 2.1852529 * 1.0855431 * 2.9916207 * 2.8146008 * 7 H 2.1849103 * 1.0851182 * 2.3418840 * 2.9903893 * 8 H 2.1800579 * 1.0852556 * 2.8157379 * 2.3394034 * H H H H 1 C 1.0857719 * 2.1852529 * 2.1849103 * 2.1800579 * 2 C 2.1830030 * 1.0855431 * 1.0851182 * 1.0852556 * 3 H 1.7490015 * 2.9916207 * 2.3418840 * 2.8157379 * 4 H 1.7546333 * 2.8146008 * 2.9903893 * 2.3394034 * 5 H 0.0000000 2.3435996 * 2.8193782 * 2.9883891 * 6 H 2.3435996 * 0.0000000 1.7632271 * 1.7539637 * 7 H 2.8193782 * 1.7632271 * 0.0000000 1.7483285 * 8 H 2.9883891 * 1.7539637 * 1.7483285 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 1846.85%, TOTAL = 90.11% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07920226E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.80% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302323877 -78.302323877 0.001389487 0.000788718 0.000000000 1.000000000 2 1 0 -78.302331434 -0.000007557 0.000570975 0.000260372 0.000000000 1.000000000 3 2 0 -78.302332157 -0.000000723 0.000025667 0.000019726 0.000000000 1.000000000 4 3 0 -78.302332160 -0.000000003 0.000011220 0.000003908 0.000000000 1.000000000 5 4 0 -78.302332160 0.000000000 0.000001219 0.000000505 0.000000000 1.000000000 6 5 0 -78.302332160 0.000000000 0.000000120 0.000000059 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3023321601 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.41% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 253.59%, TOTAL = 90.11% NSERCH= 6 ENERGY= -78.3023322 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003969 0.0029460 -0.0013334 2 C 6.0 0.0002549 -0.0028479 0.0014877 3 H 1.0 0.0001616 -0.0022550 0.0010958 4 H 1.0 0.0004222 0.0000905 -0.0000583 5 H 1.0 -0.0000513 0.0000093 -0.0001460 6 H 1.0 -0.0004661 -0.0002908 -0.0004746 7 H 1.0 -0.0003129 0.0027630 -0.0006444 8 H 1.0 -0.0004054 -0.0004151 0.0000732 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5454670 -0.0009311 2 STRETCH 3 1 1.0854777 -0.0000184 3 BEND 3 1 2 111.0593997 -0.0003333 4 STRETCH 4 1 1.0852349 -0.0000615 5 BEND 4 1 2 111.1159491 -0.0008800 6 TORSION 4 1 2 3 120.7929610 -0.0000848 7 STRETCH 5 1 1.0857719 0.0000196 8 BEND 5 1 2 110.9164963 0.0000951 9 TORSION 5 1 2 3 -119.2573819 -0.0002809 10 STRETCH 6 2 1.0855431 0.0002493 11 BEND 6 2 1 111.1099883 -0.0012142 12 TORSION 6 2 1 3 136.3928885 0.0006479 13 STRETCH 7 2 1.0851182 -0.0002734 14 BEND 7 2 1 111.1081218 -0.0004728 15 TORSION 7 2 1 3 15.3061199 -0.0054173 16 STRETCH 8 2 1.0852556 -0.0004876 17 BEND 8 2 1 110.7125965 -0.0005101 18 TORSION 8 2 1 3 -103.8532131 -0.0003952 MAXIMUM GRADIENT = 0.0012142 RMS GRADIENT = 0.0005143 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000268282 PREDICTED ENERGY CHANGE WAS -0.0000336546 RATIO= 0.797 GDIIS STEP HAS LENGTH = 0.005994 RADIUS OF STEP TAKEN= 0.00599 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000347 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.04% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7731037203 0.0015198731 0.0053165267 C 6.0 0.7732736225 -0.0017985822 -0.0054762926 H 1.0 -1.1571024595 0.4299581183 0.9258851300 H 1.0 -1.1717206646 0.5706962900 -0.8283787095 H 1.0 -1.1631654447 -1.0092247735 -0.0665455724 H 1.0 1.1627983115 -0.9447125937 -0.3755629199 H 1.0 1.1713127547 0.1675760357 0.9904003830 H 1.0 1.1558545057 0.7890255419 -0.6438959356 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9223076 1.5464186 2 STRETCH 3 1 2.0514288 1.0855694 3 BEND 3 1 2 1.9395854 111.1300563 4 STRETCH 4 1 2.0509449 1.0853133 5 BEND 4 1 2 1.9423218 111.2868411 6 TORSION 4 1 2 3 2.1088243 120.8267318 7 STRETCH 5 1 2.0518258 1.0857795 8 BEND 5 1 2 1.9356116 110.9023744 9 TORSION 5 1 2 3 -2.0803588 -119.1957814 10 STRETCH 6 2 2.0508365 1.0852559 11 BEND 6 2 1 1.9424526 111.2943377 12 TORSION 6 2 1 3 2.3785744 136.2822746 13 STRETCH 7 2 2.0518051 1.0857685 14 BEND 7 2 1 1.9389042 111.0910297 15 TORSION 7 2 1 3 0.2671422 15.3061199 16 STRETCH 8 2 2.0522030 1.0859791 17 BEND 8 2 1 1.9335201 110.7825394 18 TORSION 8 2 1 3 -1.8114254 -103.7870327 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5464186 H 1 1.0855694 2 111.1300563 H 1 1.0853133 2 111.2868411 3 120.8267318 0 H 1 1.0857795 2 110.9023744 3 -119.1957814 0 H 2 1.0852559 1 111.2943377 3 136.2822746 0 H 2 1.0857685 1 111.0910297 3 15.3061199 0 H 2 1.0859791 1 110.7825394 3 -103.7870327 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5464186 * 1.0855694 * 1.0853133 * 2 C 1.5464186 * 0.0000000 2.1863668 * 2.1881320 * 3 H 1.0855694 * 2.1863668 * 0.0000000 1.7599609 * 4 H 1.0853133 * 2.1881320 * 1.7599609 * 0.0000000 5 H 1.0857795 * 2.1836743 * 1.7481999 * 1.7540278 * 6 H 2.1881823 * 1.0852559 * 2.9942322 * 2.8198378 * 7 H 2.1860284 * 1.0857685 * 2.3440401 * 2.9933708 * 8 H 2.1823203 * 1.0859791 * 2.8183172 * 2.3450603 * H H H H 1 C 1.0857795 * 2.1881823 * 2.1860284 * 2.1823203 * 2 C 2.1836743 * 1.0852559 * 1.0857685 * 1.0859791 * 3 H 1.7481999 * 2.9942322 * 2.3440401 * 2.8183172 * 4 H 1.7540278 * 2.8198378 * 2.9933708 * 2.3450603 * 5 H 0.0000000 2.3472880 * 2.8198907 * 2.9908011 * 6 H 2.3472880 * 0.0000000 1.7615658 * 1.7543941 * 7 H 2.8198907 * 1.7615658 * 0.0000000 1.7485316 * 8 H 2.9908011 * 1.7543941 * 1.7485316 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.99% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07833995E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.65% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302337450 -78.302337450 0.000489217 0.000252181 0.000000000 1.000000000 2 1 0 -78.302338146 -0.000000696 0.000213909 0.000071447 0.000000000 1.000000000 3 2 0 -78.302338212 -0.000000066 0.000016540 0.000009497 0.000000000 1.000000000 4 3 0 -78.302338212 0.000000000 0.000004292 0.000001467 0.000000000 1.000000000 5 4 0 -78.302338212 0.000000000 0.000000337 0.000000340 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3023382123 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 902.66%, TOTAL = 90.32% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.94% NSERCH= 7 ENERGY= -78.3023382 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002184 0.0032719 -0.0013588 2 C 6.0 0.0001254 -0.0039511 0.0008042 3 H 1.0 -0.0001827 -0.0022623 0.0010145 4 H 1.0 -0.0000425 0.0000557 0.0000824 5 H 1.0 -0.0001437 0.0000936 -0.0000946 6 H 1.0 -0.0000707 0.0000425 -0.0000664 7 H 1.0 0.0000915 0.0026770 -0.0002312 8 H 1.0 0.0000042 0.0000725 -0.0001501 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5464186 0.0001505 2 STRETCH 3 1 1.0855694 0.0000321 3 BEND 3 1 2 111.1300563 0.0003814 4 STRETCH 4 1 1.0853133 -0.0000185 5 BEND 4 1 2 111.2868411 0.0001098 6 TORSION 4 1 2 3 120.8267318 -0.0001761 7 STRETCH 5 1 1.0857795 -0.0000293 8 BEND 5 1 2 110.9023744 0.0003375 9 TORSION 5 1 2 3 -119.1957814 -0.0001958 10 STRETCH 6 2 1.0852559 -0.0000397 11 BEND 6 2 1 111.2943377 -0.0001230 12 TORSION 6 2 1 3 136.2822746 0.0001485 13 STRETCH 7 2 1.0857685 0.0002391 14 BEND 7 2 1 111.0910297 0.0000030 15 TORSION 7 2 1 3 15.3061199 -0.0051265 16 STRETCH 8 2 1.0859791 0.0001425 17 BEND 8 2 1 110.7825394 -0.0000998 18 TORSION 8 2 1 3 -103.7870327 -0.0001373 MAXIMUM GRADIENT = 0.0003814 RMS GRADIENT = 0.0001684 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000060522 PREDICTED ENERGY CHANGE WAS -0.0000060638 RATIO= 0.998 GDIIS STEP HAS LENGTH = 0.002867 RADIUS OF STEP TAKEN= 0.00287 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000085 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.88% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7731962504 0.0016378321 0.0052641272 C 6.0 0.7731008899 -0.0018306061 -0.0055747249 H 1.0 -1.1557344333 0.4299541534 0.9264592730 H 1.0 -1.1717966403 0.5705499583 -0.8286699820 H 1.0 -1.1618288496 -1.0097345694 -0.0661249426 H 1.0 1.1634034556 -0.9446783607 -0.3750276941 H 1.0 1.1706775499 0.1671028048 0.9903370867 H 1.0 1.1564143597 0.7891014179 -0.6432754380 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9221572 1.5463390 2 STRETCH 3 1 2.0513678 1.0855371 3 BEND 3 1 2 1.9382272 111.0522383 4 STRETCH 4 1 2.0510184 1.0853522 5 BEND 4 1 2 1.9423189 111.2866740 6 TORSION 4 1 2 3 2.1096117 120.8718453 7 STRETCH 5 1 2.0519031 1.0858203 8 BEND 5 1 2 1.9340916 110.8152869 9 TORSION 5 1 2 3 -2.0794470 -119.1435381 10 STRETCH 6 2 2.0508478 1.0852619 11 BEND 6 2 1 1.9433168 111.3438483 12 TORSION 6 2 1 3 2.3776119 136.2271283 13 STRETCH 7 2 2.0514159 1.0855625 14 BEND 7 2 1 1.9384756 111.0664684 15 TORSION 7 2 1 3 0.2671422 15.3061199 16 STRETCH 8 2 2.0520415 1.0858936 17 BEND 8 2 1 1.9342096 110.8220441 18 TORSION 8 2 1 3 -1.8111703 -103.7724163 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5463390 H 1 1.0855371 2 111.0522383 H 1 1.0853522 2 111.2866740 3 120.8718453 0 H 1 1.0858203 2 110.8152869 3 -119.1435381 0 H 2 1.0852619 1 111.3438483 3 136.2271283 0 H 2 1.0855625 1 111.0664684 3 15.3061199 0 H 2 1.0858936 1 110.8220441 3 -103.7724163 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5463390 * 1.0855371 * 1.0853522 * 2 C 1.5463390 * 0.0000000 2.1852989 * 2.1880886 * 3 H 1.0855371 * 2.1852989 * 0.0000000 1.7608248 * 4 H 1.0853522 * 2.1880886 * 1.7608248 * 0.0000000 5 H 1.0858203 * 2.1825421 * 1.7487036 * 1.7546719 * 6 H 2.1887336 * 1.0852619 * 2.9936405 * 2.8204375 * 7 H 2.1854960 * 1.0855625 * 2.3420854 * 2.9931157 * 8 H 2.1826817 * 1.0858936 * 2.8176383 * 2.3457839 * H H H H 1 C 1.0858203 * 2.1887336 * 2.1854960 * 2.1826817 * 2 C 2.1825421 * 1.0852619 * 1.0855625 * 1.0858936 * 3 H 1.7487036 * 2.9936405 * 2.3420854 * 2.8176383 * 4 H 1.7546719 * 2.8204375 * 2.9931157 * 2.3457839 * 5 H 0.0000000 2.3465631 * 2.8180923 * 2.9905125 * 6 H 2.3465631 * 0.0000000 1.7607758 * 1.7544224 * 7 H 2.8180923 * 1.7607758 * 0.0000000 1.7480777 * 8 H 2.9905125 * 1.7544224 * 1.7480777 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.83% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07846722E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.50% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302338774 -78.302338774 0.000238153 0.000111582 0.000000000 1.000000000 2 1 0 -78.302339003 -0.000000229 0.000102642 0.000039250 0.000000000 1.000000000 3 2 0 -78.302339026 -0.000000023 0.000006383 0.000004773 0.000000000 1.000000000 4 3 0 -78.302339026 0.000000000 0.000002244 0.000000872 0.000000000 1.000000000 5 4 0 -78.302339026 0.000000000 0.000000160 0.000000086 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3023390261 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 412.30%, TOTAL = 90.33% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.22% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.85% NSERCH= 8 ENERGY= -78.3023390 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001506 0.0034917 -0.0013476 2 C 6.0 -0.0000878 -0.0039268 0.0007829 3 H 1.0 0.0000336 -0.0022782 0.0011053 4 H 1.0 0.0000347 0.0000845 -0.0000191 5 H 1.0 0.0000624 -0.0000362 -0.0000909 6 H 1.0 0.0000439 0.0000389 0.0000420 7 H 1.0 0.0000330 0.0025957 -0.0004156 8 H 1.0 0.0000309 0.0000304 -0.0000570 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5463390 0.0000202 2 STRETCH 3 1 1.0855371 0.0000272 3 BEND 3 1 2 111.0522383 -0.0000895 4 STRETCH 4 1 1.0853522 0.0000462 5 BEND 4 1 2 111.2866740 -0.0001132 6 TORSION 4 1 2 3 120.8718453 -0.0001135 7 STRETCH 5 1 1.0858203 0.0000174 8 BEND 5 1 2 110.8152869 -0.0001521 9 TORSION 5 1 2 3 -119.1435381 -0.0001680 10 STRETCH 6 2 1.0852619 -0.0000323 11 BEND 6 2 1 111.3438483 0.0001216 12 TORSION 6 2 1 3 136.2271283 -0.0000483 13 STRETCH 7 2 1.0855625 0.0000347 14 BEND 7 2 1 111.0664684 0.0000387 15 TORSION 7 2 1 3 15.3061199 -0.0050320 16 STRETCH 8 2 1.0858936 0.0000665 17 BEND 8 2 1 110.8220441 0.0000165 18 TORSION 8 2 1 3 -103.7724163 -0.0000483 MAXIMUM GRADIENT = 0.0001680 RMS GRADIENT = 0.0000805 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000008137 PREDICTED ENERGY CHANGE WAS -0.0000008991 RATIO= 0.905 GDIIS STEP HAS LENGTH = 0.001360 RADIUS OF STEP TAKEN= 0.00136 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000018 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.79% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7731299651 0.0016811604 0.0052167104 C 6.0 0.7731208449 -0.0018432986 -0.0055811888 H 1.0 -1.1557561424 0.4298526910 0.9263825137 H 1.0 -1.1721520766 0.5700490646 -0.8288082137 H 1.0 -1.1620654719 -1.0096057314 -0.0654698540 H 1.0 1.1632288341 -0.9446816218 -0.3753792006 H 1.0 1.1704239020 0.1669412236 0.9903579110 H 1.0 1.1564295468 0.7893750035 -0.6427433057 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9220694 1.5462925 2 STRETCH 3 1 2.0512715 1.0854861 3 BEND 3 1 2 1.9383231 111.0577337 4 STRETCH 4 1 2.0509043 1.0852918 5 BEND 4 1 2 1.9427979 111.3141197 6 TORSION 4 1 2 3 2.1102501 120.9084221 7 STRETCH 5 1 2.0518707 1.0858032 8 BEND 5 1 2 1.9343668 110.8310549 9 TORSION 5 1 2 3 -2.0786196 -119.0961321 10 STRETCH 6 2 2.0509222 1.0853013 11 BEND 6 2 1 1.9431368 111.3335354 12 TORSION 6 2 1 3 2.3778149 136.2387604 13 STRETCH 7 2 2.0512301 1.0854642 14 BEND 7 2 1 1.9382603 111.0541356 15 TORSION 7 2 1 3 0.2671422 15.3061199 16 STRETCH 8 2 2.0518349 1.0857843 17 BEND 8 2 1 1.9341940 110.8211547 18 TORSION 8 2 1 3 -1.8107133 -103.7462288 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5462925 H 1 1.0854861 2 111.0577337 H 1 1.0852918 2 111.3141197 3 120.9084221 0 H 1 1.0858032 2 110.8310549 3 -119.0961321 0 H 2 1.0853013 1 111.3335354 3 136.2387604 0 H 2 1.0854642 1 111.0541356 3 15.3061199 0 H 2 1.0857843 1 110.8211547 3 -103.7462288 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5462925 * 1.0854861 * 1.0852918 * 2 C 1.5462925 * 0.0000000 2.1852881 * 2.1883442 * 3 H 1.0854861 * 2.1852881 * 0.0000000 1.7608573 * 4 H 1.0852918 * 2.1883442 * 1.7608573 * 0.0000000 5 H 1.0858032 * 2.1826859 * 1.7480994 * 1.7544505 * 6 H 2.1885934 * 1.0853013 * 2.9935964 * 2.8202856 * 7 H 2.1852267 * 1.0854642 * 2.3418644 * 2.9932463 * 8 H 2.1825475 * 1.0857843 * 2.8173773 * 2.3462771 * H H H H 1 C 1.0858032 * 2.1885934 * 2.1852267 * 2.1825475 * 2 C 2.1826859 * 1.0853013 * 1.0854642 * 1.0857843 * 3 H 1.7480994 * 2.9935964 * 2.3418644 * 2.8173773 * 4 H 1.7544505 * 2.8202856 * 2.9932463 * 2.3462771 * 5 H 0.0000000 2.3467536 * 2.8177192 * 2.9908185 * 6 H 2.3467536 * 0.0000000 1.7609642 * 1.7545604 * 7 H 2.8177192 * 1.7609642 * 0.0000000 1.7477526 * 8 H 2.9908185 * 1.7545604 * 1.7477526 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.74% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07853320E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 199.46%, TOTAL = 90.31% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302339186 -78.302339186 0.000176193 0.000085734 0.000000000 1.000000000 2 1 0 -78.302339255 -0.000000068 0.000081976 0.000028364 0.000000000 1.000000000 3 2 0 -78.302339262 -0.000000008 0.000002152 0.000001298 0.000000000 1.000000000 4 3 0 -78.302339262 0.000000000 0.000000656 0.000000284 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3023392625 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.80% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 252.99%, TOTAL = 90.47% NSERCH= 9 ENERGY= -78.3023393 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000322 0.0036069 -0.0014353 2 C 6.0 0.0000193 -0.0038624 0.0008093 3 H 1.0 0.0000168 -0.0023879 0.0010849 4 H 1.0 0.0000079 0.0000193 0.0000157 5 H 1.0 -0.0000031 0.0000171 -0.0000346 6 H 1.0 0.0000145 -0.0000162 0.0000184 7 H 1.0 -0.0000188 0.0026366 -0.0004978 8 H 1.0 -0.0000045 -0.0000133 0.0000395 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5462925 0.0000108 2 STRETCH 3 1 1.0854861 -0.0000272 3 BEND 3 1 2 111.0577337 -0.0000108 4 STRETCH 4 1 1.0852918 -0.0000049 5 BEND 4 1 2 111.3141197 -0.0000132 6 TORSION 4 1 2 3 120.9084221 -0.0000473 7 STRETCH 5 1 1.0858032 -0.0000125 8 BEND 5 1 2 110.8310549 0.0000161 9 TORSION 5 1 2 3 -119.0961321 -0.0000685 10 STRETCH 6 2 1.0853013 0.0000130 11 BEND 6 2 1 111.3335354 0.0000212 12 TORSION 6 2 1 3 136.2387604 -0.0000441 13 STRETCH 7 2 1.0854642 -0.0000537 14 BEND 7 2 1 111.0541356 -0.0000046 15 TORSION 7 2 1 3 15.3061199 -0.0051354 16 STRETCH 8 2 1.0857843 -0.0000345 17 BEND 8 2 1 110.8211547 0.0000165 18 TORSION 8 2 1 3 -103.7462288 0.0000431 MAXIMUM GRADIENT = 0.0000685 RMS GRADIENT = 0.0000310 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7731299651 0.0016811604 0.0052167104 C 6.0 0.7731208449 -0.0018432986 -0.0055811888 H 1.0 -1.1557561424 0.4298526910 0.9263825137 H 1.0 -1.1721520766 0.5700490646 -0.8288082137 H 1.0 -1.1620654719 -1.0096057314 -0.0654698540 H 1.0 1.1632288341 -0.9446816218 -0.3753792006 H 1.0 1.1704239020 0.1669412236 0.9903579110 H 1.0 1.1564295468 0.7893750035 -0.6427433057 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9220694 1.5462925 2 STRETCH 3 1 2.0512715 1.0854861 3 BEND 3 1 2 1.9383231 111.0577337 4 STRETCH 4 1 2.0509043 1.0852918 5 BEND 4 1 2 1.9427979 111.3141197 6 TORSION 4 1 2 3 2.1102501 120.9084221 7 STRETCH 5 1 2.0518707 1.0858032 8 BEND 5 1 2 1.9343668 110.8310549 9 TORSION 5 1 2 3 -2.0786196 -119.0961321 10 STRETCH 6 2 2.0509222 1.0853013 11 BEND 6 2 1 1.9431368 111.3335354 12 TORSION 6 2 1 3 2.3778149 136.2387604 13 STRETCH 7 2 2.0512301 1.0854642 14 BEND 7 2 1 1.9382603 111.0541356 15 TORSION 7 2 1 3 0.2671422 15.3061199 16 STRETCH 8 2 2.0518349 1.0857843 17 BEND 8 2 1 1.9341940 110.8211547 18 TORSION 8 2 1 3 -1.8107133 -103.7462288 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5462925 H 1 1.0854861 2 111.0577337 H 1 1.0852918 2 111.3141197 3 120.9084221 0 H 1 1.0858032 2 110.8310549 3 -119.0961321 0 H 2 1.0853013 1 111.3335354 3 136.2387604 0 H 2 1.0854642 1 111.0541356 3 15.3061199 0 H 2 1.0857843 1 110.8211547 3 -103.7462288 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5462925 * 1.0854861 * 1.0852918 * 2 C 1.5462925 * 0.0000000 2.1852881 * 2.1883442 * 3 H 1.0854861 * 2.1852881 * 0.0000000 1.7608573 * 4 H 1.0852918 * 2.1883442 * 1.7608573 * 0.0000000 5 H 1.0858032 * 2.1826859 * 1.7480994 * 1.7544505 * 6 H 2.1885934 * 1.0853013 * 2.9935964 * 2.8202856 * 7 H 2.1852267 * 1.0854642 * 2.3418644 * 2.9932463 * 8 H 2.1825475 * 1.0857843 * 2.8173773 * 2.3462771 * H H H H 1 C 1.0858032 * 2.1885934 * 2.1852267 * 2.1825475 * 2 C 2.1826859 * 1.0853013 * 1.0854642 * 1.0857843 * 3 H 1.7480994 * 2.9935964 * 2.3418644 * 2.8173773 * 4 H 1.7544505 * 2.8202856 * 2.9932463 * 2.3462771 * 5 H 0.0000000 2.3467536 * 2.8177192 * 2.9908185 * 6 H 2.3467536 * 0.0000000 1.7609642 * 1.7545604 * 7 H 2.8177192 * 1.7609642 * 0.0000000 1.7477526 * 8 H 2.9908185 * 1.7545604 * 1.7477526 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1669753505 ELECTRONIC ENERGY = -120.4693146130 TOTAL ENERGY = -78.3023392625 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0344 -11.0341 -0.9783 -0.8135 -0.5712 A A A A A 1 C 1 S -0.705763 0.697045 0.165320 0.145604 0.000108 2 C 1 S -0.030804 0.022553 -0.455058 -0.436881 -0.000414 3 C 1 X -0.002509 -0.003372 -0.055622 0.148012 0.003121 4 C 1 Y 0.000051 -0.000036 0.000837 0.001159 0.124485 5 C 1 Z -0.000005 0.000044 -0.000024 -0.001693 0.379215 6 C 2 S 0.696315 0.706483 0.165323 -0.145599 0.000157 7 C 2 S 0.030498 0.022965 -0.455066 0.436865 -0.000583 8 C 2 X -0.002554 0.003338 0.055612 0.148032 0.002620 9 C 2 Y 0.000058 0.000043 -0.000999 0.001333 0.131089 10 C 2 Z 0.000012 -0.000030 -0.000334 -0.001309 0.377414 11 H 3 S 0.005080 -0.004862 -0.112554 -0.168797 0.311665 12 H 4 S 0.005075 -0.004858 -0.112412 -0.168734 -0.190562 13 H 5 S 0.005080 -0.004869 -0.112544 -0.168930 -0.121108 14 H 6 S -0.005009 -0.004925 -0.112399 0.168730 -0.202601 15 H 7 S -0.005015 -0.004930 -0.112561 0.168808 0.309729 16 H 8 S -0.005014 -0.004937 -0.112560 0.168924 -0.107145 6 7 8 9 10 -0.5704 -0.4711 -0.4593 -0.4584 0.6368 A A A A A 1 C 1 S -0.000635 -0.022483 0.000034 -0.001315 0.006962 2 C 1 S 0.002149 0.095566 -0.000173 0.005488 -0.040759 3 C 1 X -0.001665 0.539576 -0.004149 0.017535 -0.032452 4 C 1 Y 0.376869 -0.013213 -0.142948 0.386993 -0.656787 5 C 1 Z -0.133509 -0.000686 -0.383993 -0.132468 0.281966 6 C 2 S 0.000658 -0.022491 0.000093 -0.001321 -0.007044 7 C 2 S -0.002238 0.095595 -0.000361 0.005510 0.041274 8 C 2 X -0.001668 -0.539581 0.003629 -0.017441 -0.032528 9 C 2 Y 0.380248 0.012838 0.125778 -0.386290 -0.680717 10 C 2 Z -0.122207 -0.000040 0.389258 0.136596 0.226109 11 H 3 S 0.031695 -0.145699 -0.386867 0.041225 0.045541 12 H 4 S 0.255333 -0.154084 0.226991 0.305695 0.597211 13 H 5 S -0.287087 -0.130688 0.160504 -0.362547 -0.625409 14 H 6 S -0.245896 -0.154362 -0.246389 0.290093 -0.547756 15 H 7 S -0.046689 -0.145235 0.383548 0.066538 -0.131862 16 H 8 S 0.292602 -0.130857 -0.136242 -0.372292 0.661498 11 12 13 14 15 0.6373 0.6804 0.7362 0.7881 0.8079 A A A A A 1 C 1 S 0.000590 -0.104565 0.149421 0.174026 0.002712 2 C 1 S -0.003493 0.601630 -0.968371 -1.112969 -0.017643 3 C 1 X -0.007896 0.967475 0.444302 0.252322 0.005650 4 C 1 Y -0.303019 -0.029675 -0.014030 0.022020 0.790242 5 C 1 Z -0.651957 0.000980 0.001423 0.009217 -0.323776 6 C 2 S -0.000461 0.104618 0.149293 -0.174081 0.003531 7 C 2 S 0.002655 -0.601966 -0.967587 1.113344 -0.022895 8 C 2 X -0.007490 0.967329 -0.444567 0.252279 -0.006719 9 C 2 Y -0.204846 -0.028697 0.013900 0.007449 -0.821235 10 C 2 Z -0.686471 0.001547 -0.000023 -0.022087 0.229589 11 H 3 S 0.710202 0.043951 0.522166 0.531809 -0.019352 12 H 4 S -0.370947 0.062162 0.534553 0.547363 -0.581576 13 H 5 S -0.337105 0.011166 0.507147 0.565280 0.632146 14 H 6 S -0.441119 -0.062048 0.534310 -0.550622 -0.555423 15 H 7 S 0.699276 -0.042954 0.521443 -0.532601 -0.057448 16 H 8 S -0.258718 -0.011746 0.507344 -0.561816 0.651239 16 0.8097 A 1 C 1 S 0.003769 2 C 1 S -0.024168 3 C 1 X -0.003130 4 C 1 Y -0.299515 5 C 1 Z -0.799585 6 C 2 S -0.004042 7 C 2 S 0.025953 8 C 2 X 0.009982 9 C 2 Y 0.255044 10 C 2 Z 0.816271 11 H 3 S 0.709831 12 H 4 S -0.384038 13 H 5 S -0.291718 14 H 6 S 0.416596 15 H 7 S -0.707866 16 H 8 S 0.254158 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1573403293 TWO ELECTRON ENERGY = 67.6880257163 NUCLEAR REPULSION ENERGY = 42.1669753505 ------------------ TOTAL ENERGY = -78.3023392625 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6880257163 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8339772931 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1669753505 ------------------ TOTAL POTENTIAL ENERGY = -155.9789762263 TOTAL KINETIC ENERGY = 77.6766369638 VIRIAL RATIO (V/T) = 2.0080552187 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.014883 0.988096 0.718955 0.577597 0.556112 2 0.987898 1.015081 0.718976 0.577585 0.557173 3 -0.000470 -0.000523 0.093754 0.140737 0.290496 4 -0.000470 -0.000522 0.093400 0.140559 0.108314 5 -0.000470 -0.000523 0.093872 0.141111 0.044031 6 -0.000457 -0.000535 0.093372 0.140554 0.122455 7 -0.000457 -0.000536 0.093768 0.140757 0.286940 8 -0.000456 -0.000537 0.093903 0.141100 0.034480 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.557477 0.836466 0.464268 0.462994 2 0.556385 0.836452 0.462688 0.464621 3 0.002911 0.055915 0.354156 0.004015 4 0.194771 0.062233 0.122293 0.220144 5 0.245927 0.045400 0.060748 0.311340 6 0.180662 0.062450 0.144016 0.198194 7 0.006377 0.055573 0.348117 0.010457 8 0.255489 0.045512 0.043714 0.328236 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18236 1.01208 3 C 1 X 0.96210 0.99787 4 C 1 Y 1.02083 1.04615 5 C 1 Z 1.01955 1.04463 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18235 1.01207 8 C 2 X 0.96210 0.99787 9 C 2 Y 1.01990 1.04504 10 C 2 Z 1.02050 1.04576 11 H 3 S 0.94099 0.97126 12 H 4 S 0.94072 0.97108 13 H 5 S 0.94144 0.97162 14 H 6 S 0.94071 0.97106 15 H 7 S 0.94100 0.97127 16 H 8 S 0.94144 0.97163 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7223625 2 0.3591220 4.7223757 3 0.3852883 -0.0201211 0.6238871 4 0.3856674 -0.0200224 -0.0219231 0.6227631 5 0.3847854 -0.0202381 -0.0226176 -0.0222808 0.6252408 6 -0.0200101 0.3856771 0.0015920 0.0008755 -0.0059433 7 -0.0201242 0.3852817 -0.0059935 0.0015933 0.0008768 8 -0.0202443 0.3847845 0.0008774 -0.0059513 0.0016129 6 7 8 6 0.6227084 7 -0.0219159 0.6239146 8 -0.0222742 -0.0226375 0.6252741 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176847 -0.176847 6.086034 -0.086034 2 C 6.176859 -0.176859 6.086045 -0.086045 3 H 0.940989 0.059011 0.971265 0.028735 4 H 0.940722 0.059278 0.971076 0.028924 5 H 0.941436 0.058564 0.971619 0.028381 6 H 0.940709 0.059291 0.971065 0.028935 7 H 0.940995 0.059005 0.971270 0.028730 8 H 0.941442 0.058558 0.971625 0.028375 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.546 1.004 1 3 1.085 0.985 1 4 1.085 0.985 1 5 1.086 0.986 2 6 1.085 0.985 2 7 1.085 0.985 2 8 1.086 0.986 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.996 0.996 0.000 5 H 0.997 0.997 0.000 6 H 0.996 0.996 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000015 0.000632 0.001598 0.001718 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.32% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.29% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3023392625 -3.215684570E-05 3.606937514E-03-1.435338952E-03 1.933922389E-05-3.862383214E-03 8.093383039E-04 1.683328236E-05-2.387908175E-03 1.084858573E-03 7.920858011E-06 1.925205300E-05 1.567377251E-05-3.069279091E-06 1.705291904E-05-3.457231599E-05 1.447124968E-05-1.620349837E-05 1.838253967E-05-1.883733690E-05 2.636562892E-03 -4.978328947E-04-4.501153414E-06-1.331048953E-05 3.949097278E-05 1.451823013E-05 6.316538516E-04 1.597898596E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.26% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -44.70063 COORD 2= 0.00000 HAS ENERGY VALUE -78.3023392625 C -0.7731299651 0.0016811604 0.0052167104 C 0.7731208449 -0.0018432986 -0.0055811888 H -1.1557561424 0.4298526910 0.9263825137 H -1.1721520766 0.5700490646 -0.8288082137 H -1.1620654719 -1.0096057314 -0.0654698540 H 1.1632288341 -0.9446816218 -0.3753792006 H 1.1704239020 0.1669412236 0.9903579110 H 1.1564295468 0.7893750035 -0.6427433057 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.07434935 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00321830 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00002484 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869451 15 TORSION 7 2 1 3 0.3205706 18.3673440 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7662199633 0.0010907100 -0.0003939780 C 6.0 0.7645438481 -0.0506400230 0.0016336891 H 1.0 -1.1432448017 0.6919126775 0.7885772929 H 1.0 -1.1521743151 0.3593319201 -0.9825463419 H 1.0 -1.2000375337 -1.0073390316 0.1911000987 H 1.0 1.1415563629 -0.7418147768 -0.7870344345 H 1.0 1.1754960859 0.3300947695 0.9650028134 H 1.0 1.1983614185 0.9577897187 -0.1898603876 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869451 15 TORSION 7 2 1 3 0.3205706 18.3673440 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869451 3 18.3673440 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.05 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.04 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 104.96%, TOTAL = 90.68% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04781444E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9097 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 91.70%, TOTAL = 90.69% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.195330596 -78.195330596 0.096705854 0.064815810 0.000000000 1.000000000 2 1 0 -78.227018254 -0.031687658 0.052594887 0.023518816 0.000000000 1.000000000 3 2 0 -78.231764837 -0.004746583 0.003309945 0.001691537 0.000000000 1.000000000 4 3 0 -78.231813694 -0.000048857 0.002135672 0.000663238 0.000000000 1.000000000 5 4 0 -78.231822180 -0.000008486 0.000238066 0.000111451 0.000000000 1.000000000 6 5 0 -78.231822358 -0.000000178 0.000090778 0.000032626 0.000000000 1.000000000 7 6 0 -78.231822378 -0.000000020 0.000006898 0.000004493 0.000000000 1.000000000 8 7 0 -78.231822378 0.000000000 0.000003030 0.000001452 0.000000000 1.000000000 9 8 0 -78.231822378 0.000000000 0.000000463 0.000000210 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2318223783 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.10% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.58% NSERCH= 0 ENERGY= -78.2318224 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0257781 -0.0023728 -0.0006858 2 C 6.0 -0.0249302 -0.1002702 -0.0014981 3 H 1.0 -0.0075592 0.0148177 0.0172212 4 H 1.0 -0.0066512 0.0087442 -0.0199884 5 H 1.0 -0.0087346 -0.0209890 0.0034249 6 H 1.0 -0.0110522 -0.0028356 -0.0464540 7 H 1.0 0.0020764 0.1004340 -0.0252153 8 H 1.0 0.0310729 0.0024716 0.0731956 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0028247 2 STRETCH 3 1 1.1143870 0.0239355 3 BEND 3 1 2 110.9854990 -0.0012168 4 STRETCH 4 1 1.1144150 0.0227305 5 BEND 4 1 2 110.9869450 -0.0026433 6 TORSION 4 1 2 3 119.9932530 -0.0027689 7 STRETCH 5 1 1.1143600 0.0229826 8 BEND 5 1 2 110.9948120 -0.0004921 9 TORSION 5 1 2 3 -120.0061940 -0.0010807 10 STRETCH 6 2 1.1143870 0.0308958 11 BEND 6 2 1 110.9854990 -0.0497931 12 TORSION 6 2 1 3 179.9743770 0.0547208 13 STRETCH 7 2 1.1144150 0.0132809 14 BEND 7 2 1 110.9869451 -0.0137746 15 TORSION 7 2 1 3 18.3673440 -0.2015555 16 STRETCH 8 2 1.1143600 0.0017552 17 BEND 8 2 1 110.9948120 0.0686590 18 TORSION 8 2 1 3 -59.9938060 0.1426306 MAXIMUM GRADIENT = 0.1426306 RMS GRADIENT = 0.0431395 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.740326 TRIM/QA LAMBDA FOR NON-TS MODES = -0.36106162 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01044711 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00004192 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.42% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7666184403 0.0067835739 -0.0002940208 C 6.0 0.7659197467 -0.0519261961 0.0097053327 H 1.0 -1.1424809181 0.6433177599 0.8089741814 H 1.0 -1.1428385651 0.4095245206 -0.9488216107 H 1.0 -1.1998605611 -0.9921441965 0.1314216007 H 1.0 1.2208300083 -0.7341202029 -0.7095871992 H 1.0 1.1918073721 0.2658059046 0.9777103595 H 1.0 1.0808618883 0.9451217776 -0.3717561430 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8982634 1.5336949 2 STRETCH 3 1 2.0712669 1.0960672 3 BEND 3 1 2 1.9391474 111.1049609 4 STRETCH 4 1 2.0730618 1.0970171 5 BEND 4 1 2 1.9416169 111.2464559 6 TORSION 4 1 2 3 2.0988087 120.2528812 7 STRETCH 5 1 2.0725949 1.0967700 8 BEND 5 1 2 1.9380681 111.0431202 9 TORSION 5 1 2 3 -2.0927346 -119.9048598 10 STRETCH 6 2 2.0611999 1.0907400 11 BEND 6 2 1 2.0223828 115.8739999 12 TORSION 6 2 1 3 3.0515951 174.8435192 13 STRETCH 7 2 2.0867298 1.1042498 14 BEND 7 2 1 1.9606904 112.3392860 15 TORSION 7 2 1 3 0.3205706 18.3673440 16 STRETCH 8 2 2.1032966 1.1130167 17 BEND 8 2 1 1.8195780 104.2541374 18 TORSION 8 2 1 3 -1.2805038 -73.3674656 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5336949 H 1 1.0960672 2 111.1049609 H 1 1.0970171 2 111.2464559 3 120.2528812 0 H 1 1.0967700 2 111.0431202 3 -119.9048598 0 H 2 1.0907400 1 115.8739999 3 174.8435192 0 H 2 1.1042498 1 112.3392860 3 18.3673440 0 H 2 1.1130167 1 104.2541374 3 -73.3674656 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5336949 * 1.0960672 * 1.0970171 * 2 C 1.5336949 * 0.0000000 2.1827020 * 2.1851931 * 3 H 1.0960672 * 2.1827020 * 0.0000000 1.7732753 * 4 H 1.0970171 * 2.1851931 * 1.7732753 * 0.0000000 5 H 1.0967700 * 2.1824566 * 1.7711877 * 1.7705514 * 6 H 2.2365121 * 1.0907400 * 3.1286742 2.6366808 * 7 H 2.2043178 * 1.1042498 * 2.3706305 * 3.0303056 8 H 2.1051476 * 1.1130167 * 2.5354414 * 2.3589643 * H H H H 1 C 1.0967700 * 2.2365121 * 2.2043178 * 2.1051476 * 2 C 2.1824566 * 1.0907400 * 1.1042498 * 1.1130167 * 3 H 1.7711877 * 3.1286742 2.3706305 * 2.5354414 * 4 H 1.7705514 * 2.6366808 * 3.0303056 2.3589643 * 5 H 0.0000000 2.5755805 * 2.8317342 * 3.0344492 6 H 2.5755805 * 0.0000000 1.9615472 * 1.7185967 * 7 H 2.8317342 * 1.9615472 * 0.0000000 1.5148725 * 8 H 3.0344492 1.7185967 * 1.5148725 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.37% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06758106E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9098 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 223.88%, TOTAL = 89.95% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.268944302 -78.268944302 0.026460754 0.013021465 0.000000000 1.000000000 2 1 0 -78.271349883 -0.002405580 0.011637079 0.003808910 0.000000000 1.000000000 3 2 0 -78.271609353 -0.000259471 0.000469339 0.000217314 0.000000000 1.000000000 4 3 0 -78.271610096 -0.000000742 0.000149060 0.000073580 0.000000000 1.000000000 5 4 0 -78.271610152 -0.000000056 0.000009494 0.000005446 0.000000000 1.000000000 6 5 0 -78.271610152 -0.000000001 0.000003288 0.000001355 0.000000000 1.000000000 7 6 0 -78.271610152 0.000000000 0.000000310 0.000000142 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2716101525 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.47% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 244.10%, TOTAL = 90.08% NSERCH= 1 ENERGY= -78.2716102 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0153703 0.0167217 -0.0027237 2 C 6.0 -0.0174289 -0.1114797 0.0127429 3 H 1.0 -0.0048318 0.0045155 0.0068971 4 H 1.0 -0.0043720 0.0044813 -0.0074526 5 H 1.0 -0.0012714 -0.0083220 -0.0000462 6 H 1.0 -0.0023510 0.0144410 -0.0285684 7 H 1.0 0.0012559 0.0639856 -0.0057247 8 H 1.0 0.0136288 0.0156566 0.0248757 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5336949 -0.0042039 2 STRETCH 3 1 1.0960672 0.0093716 3 BEND 3 1 2 111.1049609 0.0035112 4 STRETCH 4 1 1.0970171 0.0095884 5 BEND 4 1 2 111.2464559 0.0024782 6 TORSION 4 1 2 3 120.2528812 -0.0022626 7 STRETCH 5 1 1.0967700 0.0080763 8 BEND 5 1 2 111.0431202 -0.0043254 9 TORSION 5 1 2 3 -119.9048598 -0.0021994 10 STRETCH 6 2 1.0907400 0.0088270 11 BEND 6 2 1 115.8739999 -0.0158992 12 TORSION 6 2 1 3 174.8435192 0.0554144 13 STRETCH 7 2 1.1042498 0.0138769 14 BEND 7 2 1 112.3392860 -0.0146784 15 TORSION 7 2 1 3 18.3673440 -0.1203265 16 STRETCH 8 2 1.1130167 0.0093562 17 BEND 8 2 1 104.2541374 0.0236057 18 TORSION 8 2 1 3 -73.3674656 0.0589479 MAXIMUM GRADIENT = 0.0589479 RMS GRADIENT = 0.0213943 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0397877742 PREDICTED ENERGY CHANGE WAS -0.0436796521 RATIO= 0.911 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.437302 RADIUS OF STEP TAKEN= 0.43730 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01397119 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00008208 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.94% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7738054910 0.0062406368 -0.0024464573 C 6.0 0.7694789153 -0.0318099232 0.0099796024 H 1.0 -1.1246588411 0.5525150612 0.8594559144 H 1.0 -1.1208153889 0.4782853254 -0.9083699990 H 1.0 -1.2222918575 -0.9786611159 0.0426380209 H 1.0 1.2677014555 -0.8286248640 -0.5189083196 H 1.0 1.2674265546 0.1765452287 0.9332024921 H 1.0 0.9841538749 0.9043895638 -0.4977139103 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9173657 1.5438034 2 STRETCH 3 1 2.0391445 1.0790688 3 BEND 3 1 2 1.9082482 109.3345668 4 STRETCH 4 1 2.0387505 1.0788603 5 BEND 4 1 2 1.9167348 109.8208145 6 TORSION 4 1 2 3 2.1114424 120.9767371 7 STRETCH 5 1 2.0468483 1.0831455 8 BEND 5 1 2 1.9727024 113.0275233 9 TORSION 5 1 2 3 -2.0781917 -119.0716161 10 STRETCH 6 2 2.0378067 1.0783609 11 BEND 6 2 1 2.0670422 118.4327918 12 TORSION 6 2 1 3 2.7237927 156.0618263 13 STRETCH 7 2 2.0209507 1.0694411 14 BEND 7 2 1 2.0573755 117.8789354 15 TORSION 7 2 1 3 0.3205706 18.3673440 16 STRETCH 8 2 2.0530355 1.0864196 17 BEND 8 2 1 1.7441955 99.9350381 18 TORSION 8 2 1 3 -1.5106600 -86.5544445 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5438034 H 1 1.0790688 2 109.3345668 H 1 1.0788603 2 109.8208145 3 120.9767371 0 H 1 1.0831455 2 113.0275233 3 -119.0716161 0 H 2 1.0783609 1 118.4327918 3 156.0618263 0 H 2 1.0694411 1 117.8789354 3 18.3673440 0 H 2 1.0864196 1 99.9350381 3 -86.5544445 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5438034 * 1.0790688 * 1.0788603 * 2 C 1.5438034 * 0.0000000 2.1565722 * 2.1625854 * 3 H 1.0790688 * 2.1565722 * 0.0000000 1.7693878 * 4 H 1.0788603 * 2.1625854 * 1.7693878 * 0.0000000 5 H 1.0831455 * 2.2056166 * 1.7381669 * 1.7428157 * 6 H 2.2652779 * 1.0783609 * 3.0872031 2.7504013 * 7 H 2.2519038 * 1.0694411 * 2.4225739 * 3.0308639 8 H 2.0352844 * 1.0864196 * 2.5323540 * 2.1865724 * H H H H 1 C 1.0831455 * 2.2652779 * 2.2519038 * 2.0352844 * 2 C 2.2056166 * 1.0783609 * 1.0694411 * 1.0864196 * 3 H 1.7381669 * 3.0872031 2.4225739 * 2.5323540 * 4 H 1.7428157 * 2.7504013 * 3.0308639 2.1865724 * 5 H 0.0000000 2.5569341 * 2.8855337 * 2.9506377 * 6 H 2.5569341 * 0.0000000 1.7660670 * 1.7561855 * 7 H 2.8855337 * 1.7660670 * 0.0000000 1.6301910 * 8 H 2.9506377 * 1.7561855 * 1.6301910 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.82% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08751150E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.33% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.287248756 -78.287248756 0.034045897 0.018222727 0.000000000 1.000000000 2 1 0 -78.291304849 -0.004056093 0.015505872 0.006028900 0.000000000 1.000000000 3 2 0 -78.291703448 -0.000398600 0.000897047 0.000303368 0.000000000 1.000000000 4 3 0 -78.291704674 -0.000001226 0.000218290 0.000076511 0.000000000 1.000000000 5 4 0 -78.291704752 -0.000000079 0.000021748 0.000010248 0.000000000 1.000000000 6 5 0 -78.291704754 -0.000000001 0.000006437 0.000002508 0.000000000 1.000000000 7 6 0 -78.291704754 0.000000000 0.000000732 0.000000338 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2917047540 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.02% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 252.42%, TOTAL = 89.54% NSERCH= 2 ENERGY= -78.2917048 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0057565 0.0272481 -0.0145292 2 C 6.0 0.0010031 -0.0540247 0.0251452 3 H 1.0 0.0042269 -0.0072227 -0.0012690 4 H 1.0 0.0023627 -0.0040055 0.0029872 5 H 1.0 0.0000478 0.0039880 -0.0009733 6 H 1.0 0.0060119 0.0086642 0.0010723 7 H 1.0 0.0064511 0.0194734 -0.0262268 8 H 1.0 -0.0143469 0.0058791 0.0137936 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5438034 -0.0002765 2 STRETCH 3 1 1.0790688 -0.0060444 3 BEND 3 1 2 109.3345668 -0.0051694 4 STRETCH 4 1 1.0788603 -0.0050209 5 BEND 4 1 2 109.8208145 -0.0016951 6 TORSION 4 1 2 3 120.9767371 0.0041355 7 STRETCH 5 1 1.0831455 -0.0036866 8 BEND 5 1 2 113.0275233 0.0033371 9 TORSION 5 1 2 3 -119.0716161 -0.0014650 10 STRETCH 6 2 1.0783609 -0.0041504 11 BEND 6 2 1 118.4327918 0.0180313 12 TORSION 6 2 1 3 156.0618263 0.0073540 13 STRETCH 7 2 1.0694411 -0.0158433 14 BEND 7 2 1 117.8789354 0.0301021 15 TORSION 7 2 1 3 18.3673440 -0.0450441 16 STRETCH 8 2 1.0864196 -0.0042145 17 BEND 8 2 1 99.9350381 -0.0284480 18 TORSION 8 2 1 3 -86.5544445 0.0300556 MAXIMUM GRADIENT = 0.0301021 RMS GRADIENT = 0.0137828 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0200946015 PREDICTED ENERGY CHANGE WAS -0.0192646311 RATIO= 1.043 NR STEP HAS LENGTH = 0.317894 RADIUS OF STEP TAKEN= 0.31789 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00846390 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001761 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.47% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7741353244 0.0014851565 0.0014911315 C 6.0 0.7742475723 -0.0115544700 0.0040207605 H 1.0 -1.1410992066 0.4836296421 0.8980820060 H 1.0 -1.1316627475 0.5373581316 -0.8650129504 H 1.0 -1.2054043236 -0.9926905794 -0.0040320554 H 1.0 1.2174813276 -0.8790574689 -0.4628252443 H 1.0 1.1817086054 0.1542938600 0.9916972844 H 1.0 1.0776398288 0.8163600865 -0.6235381268 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9261273 1.5484399 2 STRETCH 3 1 2.0449255 1.0821280 3 BEND 3 1 2 1.9193079 109.9682406 4 STRETCH 4 1 2.0403924 1.0797291 5 BEND 4 1 2 1.9141058 109.6701823 6 TORSION 4 1 2 3 2.0995395 120.2947520 7 STRETCH 5 1 2.0478990 1.0837015 8 BEND 5 1 2 1.9716749 112.9686531 9 TORSION 5 1 2 3 -2.0660589 -118.3764545 10 STRETCH 6 2 2.0413965 1.0802605 11 BEND 6 2 1 2.0002170 114.6039920 12 TORSION 6 2 1 3 2.5573900 146.5276547 13 STRETCH 7 2 2.0432083 1.0812193 14 BEND 7 2 1 1.9573947 112.1504554 15 TORSION 7 2 1 3 0.3205706 18.3673440 16 STRETCH 8 2 2.0452037 1.0822752 17 BEND 8 2 1 1.8472323 105.8386127 18 TORSION 8 2 1 3 -1.7278828 -99.0003912 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5484399 H 1 1.0821280 2 109.9682406 H 1 1.0797291 2 109.6701823 3 120.2947520 0 H 1 1.0837015 2 112.9686531 3 -118.3764545 0 H 2 1.0802605 1 114.6039920 3 146.5276547 0 H 2 1.0812193 1 112.1504554 3 18.3673440 0 H 2 1.0822752 1 105.8386127 3 -99.0003912 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5484399 * 1.0821280 * 1.0797291 * 2 C 1.5484399 * 0.0000000 2.1709689 * 2.1654142 * 3 H 1.0821280 * 2.1709689 * 0.0000000 1.7639387 * 4 H 1.0797291 * 2.1654142 * 1.7639387 * 0.0000000 5 H 1.0837015 * 2.2094602 * 1.7313192 * 1.7572066 * 6 H 2.2265403 * 1.0802605 * 3.0449773 2.7724477 * 7 H 2.1975405 * 1.0812193 * 2.3479059 * 2.9909527 * 8 H 2.1174876 * 1.0822752 * 2.7108745 * 2.2399040 * H H H H 1 C 1.0837015 * 2.2265403 * 2.1975405 * 2.1174876 * 2 C 2.2094602 * 1.0802605 * 1.0812193 * 1.0822752 * 3 H 1.7313192 * 3.0449773 2.3479059 * 2.7108745 * 4 H 1.7572066 * 2.7724477 * 2.9909527 * 2.2399040 * 5 H 0.0000000 2.4685580 * 2.8293742 * 2.9780434 * 6 H 2.4685580 * 0.0000000 1.7845813 * 1.7087495 * 7 H 2.8293742 * 1.7845813 * 0.0000000 1.7487560 * 8 H 2.9780434 * 1.7087495 * 1.7487560 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.42% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08342305E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.14% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.296910775 -78.296910775 0.030290920 0.015626748 0.000000000 1.000000000 2 1 0 -78.300077850 -0.003167075 0.013665962 0.004886120 0.000000000 1.000000000 3 2 0 -78.300424244 -0.000346394 0.000584806 0.000277380 0.000000000 1.000000000 4 3 0 -78.300424875 -0.000000631 0.000227873 0.000067338 0.000000000 1.000000000 5 4 0 -78.300424921 -0.000000046 0.000011719 0.000005789 0.000000000 1.000000000 6 5 0 -78.300424922 -0.000000001 0.000003436 0.000001532 0.000000000 1.000000000 7 6 0 -78.300424922 0.000000000 0.000000547 0.000000202 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3004249219 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.79% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 247.93%, TOTAL = 89.39% NSERCH= 3 ENERGY= -78.3004249 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0060661 0.0110775 -0.0087932 2 C 6.0 0.0073688 -0.0173482 0.0157512 3 H 1.0 0.0018372 -0.0061410 0.0000649 4 H 1.0 0.0046967 -0.0013579 0.0027031 5 H 1.0 -0.0018735 0.0033444 0.0024181 6 H 1.0 0.0033978 0.0104555 -0.0055378 7 H 1.0 -0.0019242 0.0059665 -0.0030909 8 H 1.0 -0.0074367 -0.0059966 -0.0035154 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5484399 0.0014698 2 STRETCH 3 1 1.0821280 -0.0033054 3 BEND 3 1 2 109.9682406 -0.0016539 4 STRETCH 4 1 1.0797291 -0.0043984 5 BEND 4 1 2 109.6701823 -0.0070030 6 TORSION 4 1 2 3 120.2947520 -0.0005569 7 STRETCH 5 1 1.0837015 -0.0023349 8 BEND 5 1 2 112.9686531 0.0062474 9 TORSION 5 1 2 3 -118.3764545 0.0045348 10 STRETCH 6 2 1.0802605 -0.0046089 11 BEND 6 2 1 114.6039920 0.0117190 12 TORSION 6 2 1 3 146.5276547 0.0183112 13 STRETCH 7 2 1.0812193 -0.0026334 14 BEND 7 2 1 112.1504554 -0.0021763 15 TORSION 7 2 1 3 18.3673440 -0.0120856 16 STRETCH 8 2 1.0822752 -0.0046336 17 BEND 8 2 1 105.8386127 -0.0130255 18 TORSION 8 2 1 3 -99.0003912 -0.0126889 MAXIMUM GRADIENT = 0.0183112 RMS GRADIENT = 0.0074805 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0087201679 PREDICTED ENERGY CHANGE WAS -0.0077026983 RATIO= 1.132 GDIIS STEP HAS LENGTH = 0.184996 RADIUS OF STEP TAKEN= 0.18500 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00359553 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000802 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.32% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7730274621 0.0012937971 0.0029237022 C 6.0 0.7742607526 -0.0015514155 -0.0030924604 H 1.0 -1.1528005731 0.4541697202 0.9135296102 H 1.0 -1.1790567028 0.5541573845 -0.8376107123 H 1.0 -1.1642792835 -1.0091614915 -0.0478526680 H 1.0 1.1652135267 -0.9393750272 -0.3823578712 H 1.0 1.1766673150 0.1399970853 0.9979498158 H 1.0 1.1395711396 0.8032798248 -0.6416487307 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9239780 1.5473025 2 STRETCH 3 1 2.0514867 1.0856000 3 BEND 3 1 2 1.9324839 110.7231709 4 STRETCH 4 1 2.0501708 1.0849037 5 BEND 4 1 2 1.9521475 111.8498145 6 TORSION 4 1 2 3 2.0997187 120.3050180 7 STRETCH 5 1 2.0498748 1.0847470 8 BEND 5 1 2 1.9377640 111.0256974 9 TORSION 5 1 2 3 -2.0840112 -119.4050447 10 STRETCH 6 2 2.0494596 1.0845273 11 BEND 6 2 1 1.9427419 111.3109113 12 TORSION 6 2 1 3 2.4155112 138.3985997 13 STRETCH 7 2 2.0562901 1.0881418 14 BEND 7 2 1 1.9454940 111.4685960 15 TORSION 7 2 1 3 0.3205706 18.3673440 16 STRETCH 8 2 2.0605461 1.0903940 17 BEND 8 2 1 1.9134022 109.6298714 18 TORSION 8 2 1 3 -1.7784652 -101.8985527 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5473025 H 1 1.0856000 2 110.7231709 H 1 1.0849037 2 111.8498145 3 120.3050180 0 H 1 1.0847470 2 111.0256974 3 -119.4050447 0 H 2 1.0845273 1 111.3109113 3 138.3985997 0 H 2 1.0881418 1 111.4685960 3 18.3673440 0 H 2 1.0903940 1 109.6298714 3 -101.8985527 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5473025 * 1.0856000 * 1.0849037 * 2 C 1.5473025 * 0.0000000 2.1820731 * 2.1956052 * 3 H 1.0856000 * 2.1820731 * 0.0000000 1.7541891 * 4 H 1.0849037 * 2.1956052 * 1.7541891 * 0.0000000 5 H 1.0847470 * 2.1852275 * 1.7509214 * 1.7515428 * 6 H 2.1886247 * 1.0845273 * 2.9990800 * 2.8166464 * 7 H 2.1933138 * 1.0881418 * 2.3520739 * 3.0150036 8 H 2.1717939 * 1.0903940 * 2.7920289 * 2.3401919 * H H H H 1 C 1.0847470 * 2.1886247 * 2.1933138 * 2.1717939 * 2 C 2.1852275 * 1.0845273 * 1.0881418 * 1.0903940 * 3 H 1.7509214 * 2.9990800 * 2.3520739 * 2.7920289 * 4 H 1.7515428 * 2.8166464 * 3.0150036 2.3401919 * 5 H 0.0000000 2.3544215 * 2.8096796 * 2.9908634 * 6 H 2.3544215 * 0.0000000 1.7522627 * 1.7620259 * 7 H 2.8096796 * 1.7522627 * 0.0000000 1.7690685 * 8 H 2.9908634 * 1.7620259 * 1.7690685 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.20% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07715569E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 88.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.300964861 -78.300964861 0.018384046 0.010793668 0.000000000 1.000000000 2 1 0 -78.302265532 -0.001300670 0.009123919 0.003630342 0.000000000 1.000000000 3 2 0 -78.302420237 -0.000154706 0.000429141 0.000221956 0.000000000 1.000000000 4 3 0 -78.302420551 -0.000000314 0.000158833 0.000042314 0.000000000 1.000000000 5 4 0 -78.302420570 -0.000000019 0.000004653 0.000003351 0.000000000 1.000000000 6 5 0 -78.302420571 0.000000000 0.000001300 0.000000792 0.000000000 1.000000000 7 6 0 -78.302420571 0.000000000 0.000000181 0.000000103 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3024205706 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 327.98%, TOTAL = 89.60% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.51% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.18% NSERCH= 4 ENERGY= -78.3024206 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000543 0.0026667 -0.0043874 2 C 6.0 0.0012140 -0.0055783 0.0033618 3 H 1.0 0.0004278 -0.0012543 0.0006641 4 H 1.0 -0.0016244 0.0000041 0.0012838 5 H 1.0 0.0002586 0.0009734 -0.0007559 6 H 1.0 0.0000975 0.0003032 0.0022292 7 H 1.0 0.0015673 -0.0003276 0.0021436 8 H 1.0 -0.0019950 0.0032130 -0.0045392 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5473025 0.0008758 2 STRETCH 3 1 1.0856000 -0.0001159 3 BEND 3 1 2 110.7231709 -0.0008477 4 STRETCH 4 1 1.0849037 -0.0003846 5 BEND 4 1 2 111.8498145 0.0039153 6 TORSION 4 1 2 3 120.3050180 -0.0013347 7 STRETCH 5 1 1.0847470 -0.0009646 8 BEND 5 1 2 111.0256974 0.0001896 9 TORSION 5 1 2 3 -119.4050447 -0.0015387 10 STRETCH 6 2 1.0845273 -0.0010066 11 BEND 6 2 1 111.3109113 0.0009990 12 TORSION 6 2 1 3 138.3985997 -0.0037318 13 STRETCH 7 2 1.0881418 0.0025090 14 BEND 7 2 1 111.4685960 0.0014170 15 TORSION 7 2 1 3 18.3673440 0.0011933 16 STRETCH 8 2 1.0903940 0.0043614 17 BEND 8 2 1 109.6298714 -0.0075441 18 TORSION 8 2 1 3 -101.8985527 -0.0030573 MAXIMUM GRADIENT = 0.0075441 RMS GRADIENT = 0.0027041 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0019956487 PREDICTED ENERGY CHANGE WAS -0.0021312069 RATIO= 0.936 GDIIS STEP HAS LENGTH = 0.037220 RADIUS OF STEP TAKEN= 0.03722 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00015917 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.11% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7732842834 0.0011294915 0.0042711633 C 6.0 0.7723177503 -0.0012396788 -0.0040672225 H 1.0 -1.1562352698 0.4561685781 0.9121512133 H 1.0 -1.1682743633 0.5489889433 -0.8453560506 H 1.0 -1.1608032330 -1.0121334167 -0.0391027570 H 1.0 1.1639826617 -0.9345820036 -0.3959396515 H 1.0 1.1744846920 0.1434178214 0.9924936744 H 1.0 1.1583538577 0.7994521362 -0.6266746466 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9208105 1.5456263 2 STRETCH 3 1 2.0509913 1.0853378 3 BEND 3 1 2 1.9369109 110.9768188 4 STRETCH 4 1 2.0510568 1.0853725 5 BEND 4 1 2 1.9395639 111.1288260 6 TORSION 4 1 2 3 2.1054865 120.6354905 7 STRETCH 5 1 2.0516839 1.0857044 8 BEND 5 1 2 1.9340066 110.8104176 9 TORSION 5 1 2 3 -2.0806189 -119.2106807 10 STRETCH 6 2 2.0511089 1.0854001 11 BEND 6 2 1 1.9434718 111.3527339 12 TORSION 6 2 1 3 2.4316138 139.3212095 13 STRETCH 7 2 2.0491095 1.0843420 14 BEND 7 2 1 1.9451997 111.4517313 15 TORSION 7 2 1 3 0.3205706 18.3673440 16 STRETCH 8 2 2.0508285 1.0852517 17 BEND 8 2 1 1.9365676 110.9571489 18 TORSION 8 2 1 3 -1.7647203 -101.1110250 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5456263 H 1 1.0853378 2 110.9768188 H 1 1.0853725 2 111.1288260 3 120.6354905 0 H 1 1.0857044 2 110.8104176 3 -119.2106807 0 H 2 1.0854001 1 111.3527339 3 139.3212095 0 H 2 1.0843420 1 111.4517313 3 18.3673440 0 H 2 1.0852517 1 110.9571489 3 -101.1110250 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5456263 * 1.0853378 * 1.0853725 * 2 C 1.5456263 * 0.0000000 2.1835740 * 2.1855014 * 3 H 1.0853378 * 2.1835740 * 0.0000000 1.7599978 * 4 H 1.0853725 * 2.1855014 * 1.7599978 * 0.0000000 5 H 1.0857044 * 2.1817631 * 1.7495187 * 1.7570439 * 6 H 2.1883162 * 1.0854001 * 3.0047795 2.8004251 * 7 H 2.1887516 * 1.0843420 * 2.3529818 * 3.0051122 8 H 2.1832631 * 1.0852517 * 2.8005627 * 2.3502664 * H H H H 1 C 1.0857044 * 2.1883162 * 2.1887516 * 2.1832631 * 2 C 2.1817631 * 1.0854001 * 1.0843420 * 1.0852517 * 3 H 1.7495187 * 3.0047795 2.3529818 * 2.8005627 * 4 H 1.7570439 * 2.8004251 * 3.0051122 2.3502664 * 5 H 0.0000000 2.3532905 * 2.8023311 * 3.0009286 6 H 2.3532905 * 0.0000000 1.7578228 * 1.7493269 * 7 H 2.8023311 * 1.7578228 * 0.0000000 1.7470968 * 8 H 3.0009286 1.7493269 * 1.7470968 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.07% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07886788E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 309.79%, TOTAL = 89.72% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302575786 -78.302575786 0.002933835 0.001552522 0.000000000 1.000000000 2 1 0 -78.302606612 -0.000030827 0.001410766 0.000497445 0.000000000 1.000000000 3 2 0 -78.302609781 -0.000003168 0.000106396 0.000056286 0.000000000 1.000000000 4 3 0 -78.302609797 -0.000000017 0.000016499 0.000009025 0.000000000 1.000000000 5 4 0 -78.302609798 -0.000000001 0.000002474 0.000000976 0.000000000 1.000000000 6 5 0 -78.302609798 0.000000000 0.000000388 0.000000177 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3026097982 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.50% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.41% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.09% NSERCH= 5 ENERGY= -78.3026098 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0009378 0.0025713 -0.0017674 2 C 6.0 -0.0011325 -0.0023145 0.0026190 3 H 1.0 0.0001977 -0.0022206 0.0009156 4 H 1.0 0.0002761 0.0005629 0.0001672 5 H 1.0 0.0002110 -0.0000382 -0.0000193 6 H 1.0 0.0005564 0.0003886 -0.0000879 7 H 1.0 0.0004400 0.0021842 -0.0016762 8 H 1.0 0.0003891 -0.0011337 -0.0001509 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5456263 0.0002506 2 STRETCH 3 1 1.0853378 -0.0002349 3 BEND 3 1 2 110.9768188 -0.0002462 4 STRETCH 4 1 1.0853725 0.0000528 5 BEND 4 1 2 111.1288260 -0.0006450 6 TORSION 4 1 2 3 120.6354905 -0.0010812 7 STRETCH 5 1 1.0857044 -0.0000389 8 BEND 5 1 2 110.8104176 -0.0004331 9 TORSION 5 1 2 3 -119.2106807 -0.0000316 10 STRETCH 6 2 1.0854001 -0.0001016 11 BEND 6 2 1 111.3527339 0.0013065 12 TORSION 6 2 1 3 139.3212095 0.0004365 13 STRETCH 7 2 1.0843420 -0.0010860 14 BEND 7 2 1 111.4517313 0.0018557 15 TORSION 7 2 1 3 18.3673440 -0.0045831 16 STRETCH 8 2 1.0852517 -0.0006115 17 BEND 8 2 1 110.9571489 0.0013403 18 TORSION 8 2 1 3 -101.1110250 -0.0015541 MAXIMUM GRADIENT = 0.0018557 RMS GRADIENT = 0.0008522 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001892276 PREDICTED ENERGY CHANGE WAS -0.0002050389 RATIO= 0.923 GDIIS STEP HAS LENGTH = 0.014294 RADIUS OF STEP TAKEN= 0.01429 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002188 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000007 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.03% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7723629564 0.0014330343 0.0044796261 C 6.0 0.7726794079 -0.0018073604 -0.0044929407 H 1.0 -1.1561545644 0.4576130350 0.9116925448 H 1.0 -1.1682107165 0.5443661851 -0.8477570209 H 1.0 -1.1622132651 -1.0111386708 -0.0368662015 H 1.0 1.1601482797 -0.9356639519 -0.3995848859 H 1.0 1.1687105198 0.1443581915 0.9954542158 H 1.0 1.1539518129 0.8049223255 -0.6227800481 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9197626 1.5450718 2 STRETCH 3 1 2.0514032 1.0855558 3 BEND 3 1 2 1.9382836 111.0554700 4 STRETCH 4 1 2.0508354 1.0852553 5 BEND 4 1 2 1.9403859 111.1759218 6 TORSION 4 1 2 3 2.1100699 120.8980988 7 STRETCH 5 1 2.0518930 1.0858150 8 BEND 5 1 2 1.9356960 110.9072128 9 TORSION 5 1 2 3 -2.0799919 -119.1747579 10 STRETCH 6 2 2.0513044 1.0855035 11 BEND 6 2 1 1.9399858 111.1529980 12 TORSION 6 2 1 3 2.4354873 139.5431447 13 STRETCH 7 2 2.0511141 1.0854028 14 BEND 7 2 1 1.9382398 111.0529631 15 TORSION 7 2 1 3 0.3205706 18.3673440 16 STRETCH 8 2 2.0514284 1.0855692 17 BEND 8 2 1 1.9315304 110.6685407 18 TORSION 8 2 1 3 -1.7563087 -100.6290755 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5450718 H 1 1.0855558 2 111.0554700 H 1 1.0852553 2 111.1759218 3 120.8980988 0 H 1 1.0858150 2 110.9072128 3 -119.1747579 0 H 2 1.0855035 1 111.1529980 3 139.5431447 0 H 2 1.0854028 1 111.0529631 3 18.3673440 0 H 2 1.0855692 1 110.6685407 3 -100.6290755 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5450718 * 1.0855558 * 1.0852553 * 2 C 1.5450718 * 0.0000000 2.1842306 * 2.1855101 * 3 H 1.0855558 * 2.1842306 * 0.0000000 1.7616283 * 4 H 1.0852553 * 2.1855101 * 1.7616283 * 0.0000000 5 H 1.0858150 * 2.1825690 * 1.7484370 * 1.7541879 * 6 H 2.1854104 * 1.0855035 * 3.0043182 2.7951034 * 7 H 2.1840844 * 1.0854028 * 2.3473692 * 3.0031042 8 H 2.1793894 * 1.0855692 * 2.7949636 * 2.3475398 * H H H H 1 C 1.0858150 * 2.1854104 * 2.1840844 * 2.1793894 * 2 C 2.1825690 * 1.0855035 * 1.0854028 * 1.0855692 * 3 H 1.7484370 * 3.0043182 2.3473692 * 2.7949636 * 4 H 1.7541879 * 2.7951034 * 3.0031042 2.3475398 * 5 H 0.0000000 2.3517280 * 2.7989398 * 3.0009987 6 H 2.3517280 * 0.0000000 1.7642719 * 1.7548490 * 7 H 2.7989398 * 1.7642719 * 0.0000000 1.7479259 * 8 H 3.0009987 1.7548490 * 1.7479259 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 617.59%, TOTAL = 89.81% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07902852E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.54% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302621562 -78.302621562 0.001177831 0.000699836 0.000000000 1.000000000 2 1 0 -78.302627333 -0.000005771 0.000530400 0.000231852 0.000000000 1.000000000 3 2 0 -78.302627890 -0.000000557 0.000022200 0.000020927 0.000000000 1.000000000 4 3 0 -78.302627893 -0.000000002 0.000009809 0.000003672 0.000000000 1.000000000 5 4 0 -78.302627893 0.000000000 0.000000828 0.000000418 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3026278930 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.27% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 246.65%, TOTAL = 89.85% NSERCH= 6 ENERGY= -78.3026279 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0004907 0.0033307 -0.0015038 2 C 6.0 0.0003385 -0.0036580 0.0012405 3 H 1.0 0.0000405 -0.0024796 0.0012808 4 H 1.0 0.0002366 0.0000190 0.0000066 5 H 1.0 -0.0001832 0.0001136 -0.0002295 6 H 1.0 -0.0004078 -0.0002500 -0.0003682 7 H 1.0 -0.0002196 0.0031419 -0.0004463 8 H 1.0 -0.0002957 -0.0002176 0.0000198 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5450718 -0.0005851 2 STRETCH 3 1 1.0855558 0.0000141 3 BEND 3 1 2 111.0554700 -0.0000952 4 STRETCH 4 1 1.0852553 -0.0000819 5 BEND 4 1 2 111.1759218 -0.0004550 6 TORSION 4 1 2 3 120.8980988 -0.0000397 7 STRETCH 5 1 1.0858150 -0.0000314 8 BEND 5 1 2 110.9072128 0.0004246 9 TORSION 5 1 2 3 -119.1747579 -0.0004508 10 STRETCH 6 2 1.0855035 0.0002035 11 BEND 6 2 1 111.1529980 -0.0010526 12 TORSION 6 2 1 3 139.5431447 0.0004672 13 STRETCH 7 2 1.0854028 -0.0000682 14 BEND 7 2 1 111.0529631 -0.0004375 15 TORSION 7 2 1 3 18.3673440 -0.0060740 16 STRETCH 8 2 1.0855692 -0.0002769 17 BEND 8 2 1 110.6685407 -0.0004333 18 TORSION 8 2 1 3 -100.6290755 -0.0002264 MAXIMUM GRADIENT = 0.0010526 RMS GRADIENT = 0.0003966 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000180948 PREDICTED ENERGY CHANGE WAS -0.0000218684 RATIO= 0.827 GDIIS STEP HAS LENGTH = 0.005066 RADIUS OF STEP TAKEN= 0.00507 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000246 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.79% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727995525 0.0016775307 0.0044025124 C 6.0 0.7728974808 -0.0020321709 -0.0047325733 H 1.0 -1.1569724196 0.4574598642 0.9117042968 H 1.0 -1.1705034631 0.5442332055 -0.8473361528 H 1.0 -1.1616775007 -1.0113818300 -0.0357455667 H 1.0 1.1630642858 -0.9350732587 -0.3983981342 H 1.0 1.1691406818 0.1435924039 0.9956191641 H 1.0 1.1557824002 0.8053923331 -0.6219135590 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9210035 1.5457285 2 STRETCH 3 1 2.0514828 1.0855979 3 BEND 3 1 2 1.9388724 111.0892056 4 STRETCH 4 1 2.0510223 1.0853542 5 BEND 4 1 2 1.9422627 111.2834558 6 TORSION 4 1 2 3 2.1107276 120.9357818 7 STRETCH 5 1 2.0520087 1.0858762 8 BEND 5 1 2 1.9344152 110.8338270 9 TORSION 5 1 2 3 -2.0783445 -119.0803662 10 STRETCH 6 2 2.0508260 1.0852504 11 BEND 6 2 1 1.9430521 111.3286827 12 TORSION 6 2 1 3 2.4340204 139.4590972 13 STRETCH 7 2 2.0518273 1.0857803 14 BEND 7 2 1 1.9381688 111.0488911 15 TORSION 7 2 1 3 0.3205706 18.3673440 16 STRETCH 8 2 2.0522874 1.0860237 17 BEND 8 2 1 1.9327733 110.7397511 18 TORSION 8 2 1 3 -1.7553944 -100.5766913 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5457285 H 1 1.0855979 2 111.0892056 H 1 1.0853542 2 111.2834558 3 120.9357818 0 H 1 1.0858762 2 110.8338270 3 -119.0803662 0 H 2 1.0852504 1 111.3286827 3 139.4590972 0 H 2 1.0857803 1 111.0488911 3 18.3673440 0 H 2 1.0860237 1 110.7397511 3 -100.5766913 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5457285 * 1.0855979 * 1.0853542 * 2 C 1.5457285 * 0.0000000 2.1852660 * 2.1875086 * 3 H 1.0855979 * 2.1852660 * 0.0000000 1.7612314 * 4 H 1.0853542 * 2.1875086 * 1.7612314 * 0.0000000 5 H 1.0858762 * 2.1822761 * 1.7479071 * 1.7546211 * 6 H 2.1879943 * 1.0852504 * 3.0063412 2.7991841 * 7 H 2.1848987 * 1.0857803 * 2.3486925 * 3.0051509 8 H 2.1812056 * 1.0860237 * 2.7967616 * 2.3517282 * H H H H 1 C 1.0858762 * 2.1879943 * 2.1848987 * 2.1812056 * 2 C 2.1822761 * 1.0852504 * 1.0857803 * 1.0860237 * 3 H 1.7479071 * 3.0063412 2.3486925 * 2.7967616 * 4 H 1.7546211 * 2.7991841 * 3.0051509 2.3517282 * 5 H 0.0000000 2.3540952 * 2.7982838 * 3.0024793 6 H 2.3540952 * 0.0000000 1.7626233 * 1.7547742 * 7 H 2.7982838 * 1.7626233 * 0.0000000 1.7477327 * 8 H 3.0024793 1.7547742 * 1.7477327 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.75% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07845593E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.49% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302631412 -78.302631412 0.000380278 0.000177963 0.000000000 1.000000000 2 1 0 -78.302631980 -0.000000567 0.000176273 0.000055451 0.000000000 1.000000000 3 2 0 -78.302632035 -0.000000056 0.000009911 0.000005567 0.000000000 1.000000000 4 3 0 -78.302632036 0.000000000 0.000003690 0.000001147 0.000000000 1.000000000 5 4 0 -78.302632036 0.000000000 0.000000172 0.000000195 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3026320358 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.22% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 248.53%, TOTAL = 89.79% NSERCH= 7 ENERGY= -78.3026320 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001303 0.0037100 -0.0015558 2 C 6.0 0.0000627 -0.0045117 0.0007228 3 H 1.0 -0.0001600 -0.0025222 0.0012386 4 H 1.0 -0.0000184 0.0001012 0.0000594 5 H 1.0 -0.0001070 0.0000542 -0.0000996 6 H 1.0 -0.0000243 0.0000600 -0.0000290 7 H 1.0 0.0000848 0.0030442 -0.0002506 8 H 1.0 0.0000319 0.0000643 -0.0000859 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5457285 0.0001562 2 STRETCH 3 1 1.0855979 0.0000329 3 BEND 3 1 2 111.0892056 0.0003287 4 STRETCH 4 1 1.0853542 0.0000107 5 BEND 4 1 2 111.2834558 0.0000333 6 TORSION 4 1 2 3 120.9357818 -0.0002240 7 STRETCH 5 1 1.0858762 -0.0000085 8 BEND 5 1 2 110.8338270 0.0002405 9 TORSION 5 1 2 3 -119.0803662 -0.0001964 10 STRETCH 6 2 1.0852504 -0.0000498 11 BEND 6 2 1 111.3286827 -0.0000136 12 TORSION 6 2 1 3 139.4590972 0.0000957 13 STRETCH 7 2 1.0857803 0.0002084 14 BEND 7 2 1 111.0488911 0.0000091 15 TORSION 7 2 1 3 18.3673440 -0.0058378 16 STRETCH 8 2 1.0860237 0.0001079 17 BEND 8 2 1 110.7397511 -0.0000130 18 TORSION 8 2 1 3 -100.5766913 -0.0000562 MAXIMUM GRADIENT = 0.0003287 RMS GRADIENT = 0.0001398 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000041428 PREDICTED ENERGY CHANGE WAS -0.0000039736 RATIO= 1.043 GDIIS STEP HAS LENGTH = 0.002723 RADIUS OF STEP TAKEN= 0.00272 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000073 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.74% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7728329146 0.0018050960 0.0043212027 C 6.0 0.7727435697 -0.0020483329 -0.0047844024 H 1.0 -1.1556387388 0.4573947125 0.9122498237 H 1.0 -1.1707121088 0.5438247105 -0.8476770018 H 1.0 -1.1604458802 -1.0117864381 -0.0352346329 H 1.0 1.1632936066 -0.9351232342 -0.3980757102 H 1.0 1.1685020306 0.1430493832 0.9956012772 H 1.0 1.1560649059 0.8055371239 -0.6213484462 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9207760 1.5456081 2 STRETCH 3 1 2.0514077 1.0855582 3 BEND 3 1 2 1.9375656 111.0143290 4 STRETCH 4 1 2.0510225 1.0853543 5 BEND 4 1 2 1.9424988 111.2969817 6 TORSION 4 1 2 3 2.1118240 120.9986002 7 STRETCH 5 1 2.0520514 1.0858988 8 BEND 5 1 2 1.9330711 110.7568129 9 TORSION 5 1 2 3 -2.0772405 -119.0171123 10 STRETCH 6 2 2.0508850 1.0852816 11 BEND 6 2 1 1.9434965 111.3541497 12 TORSION 6 2 1 3 2.4332016 139.4121820 13 STRETCH 7 2 2.0514190 1.0855642 14 BEND 7 2 1 1.9377730 111.0262147 15 TORSION 7 2 1 3 0.3205706 18.3673440 16 STRETCH 8 2 2.0521423 1.0859469 17 BEND 8 2 1 1.9331404 110.7607851 18 TORSION 8 2 1 3 -1.7552801 -100.5701398 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5456081 H 1 1.0855582 2 111.0143290 H 1 1.0853543 2 111.2969817 3 120.9986002 0 H 1 1.0858988 2 110.7568129 3 -119.0171123 0 H 2 1.0852816 1 111.3541497 3 139.4121820 0 H 2 1.0855642 1 111.0262147 3 18.3673440 0 H 2 1.0859469 1 110.7607851 3 -100.5701398 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5456081 * 1.0855582 * 1.0853543 * 2 C 1.5456081 * 0.0000000 2.1841928 * 2.1875706 * 3 H 1.0855582 * 2.1841928 * 0.0000000 1.7621123 * 4 H 1.0853543 * 2.1875706 * 1.7621123 * 0.0000000 5 H 1.0858988 * 2.1812198 * 1.7482114 * 1.7550197 * 6 H 2.1882285 * 1.0852816 * 3.0055792 2.7994662 * 7 H 2.1843460 * 1.0855642 * 2.3467831 * 3.0050322 8 H 2.1813057 * 1.0859469 * 2.7959078 * 2.3523625 * H H H H 1 C 1.0858988 * 2.1882285 * 2.1843460 * 2.1813057 * 2 C 2.1812198 * 1.0852816 * 1.0855642 * 1.0859469 * 3 H 1.7482114 * 3.0055792 2.3467831 * 2.7959078 * 4 H 1.7550197 * 2.7994662 * 3.0050322 2.3523625 * 5 H 0.0000000 2.3531460 * 2.7964740 * 3.0020687 6 H 2.3531460 * 0.0000000 1.7620496 * 1.7549363 * 7 H 2.7964740 * 1.7620496 * 0.0000000 1.7474470 * 8 H 3.0020687 1.7549363 * 1.7474470 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.69% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07861395E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.43% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302632465 -78.302632465 0.000211993 0.000110455 0.000000000 1.000000000 2 1 0 -78.302632666 -0.000000202 0.000096697 0.000038932 0.000000000 1.000000000 3 2 0 -78.302632687 -0.000000021 0.000005101 0.000003587 0.000000000 1.000000000 4 3 0 -78.302632687 0.000000000 0.000002212 0.000000614 0.000000000 1.000000000 5 4 0 -78.302632687 0.000000000 0.000000136 0.000000065 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3026326874 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 389.08%, TOTAL = 90.11% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.02% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.71% NSERCH= 8 ENERGY= -78.3026327 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001456 0.0039597 -0.0016203 2 C 6.0 -0.0000705 -0.0044510 0.0008031 3 H 1.0 0.0000540 -0.0025689 0.0013335 4 H 1.0 0.0000397 0.0000745 -0.0000228 5 H 1.0 0.0000656 -0.0000375 -0.0000939 6 H 1.0 0.0000357 0.0000137 0.0000497 7 H 1.0 0.0000091 0.0029727 -0.0004302 8 H 1.0 0.0000120 0.0000366 -0.0000192 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5456081 -0.0000125 2 STRETCH 3 1 1.0855582 0.0000182 3 BEND 3 1 2 111.0143290 -0.0001299 4 STRETCH 4 1 1.0853543 0.0000406 5 BEND 4 1 2 111.2969817 -0.0001197 6 TORSION 4 1 2 3 120.9986002 -0.0000973 7 STRETCH 5 1 1.0858988 0.0000150 8 BEND 5 1 2 110.7568129 -0.0001570 9 TORSION 5 1 2 3 -119.0171123 -0.0001764 10 STRETCH 6 2 1.0852816 -0.0000170 11 BEND 6 2 1 111.3541497 0.0000916 12 TORSION 6 2 1 3 139.4121820 -0.0000777 13 STRETCH 7 2 1.0855642 0.0000042 14 BEND 7 2 1 111.0262147 0.0000058 15 TORSION 7 2 1 3 18.3673440 -0.0057516 16 STRETCH 8 2 1.0859469 0.0000424 17 BEND 8 2 1 110.7607851 -0.0000067 18 TORSION 8 2 1 3 -100.5701398 0.0000134 MAXIMUM GRADIENT = 0.0001764 RMS GRADIENT = 0.0000801 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006516 PREDICTED ENERGY CHANGE WAS -0.0000007094 RATIO= 0.919 GDIIS STEP HAS LENGTH = 0.001422 RADIUS OF STEP TAKEN= 0.00142 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000019 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.66% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727855307 0.0018546976 0.0042617775 C 6.0 0.7727737758 -0.0020504718 -0.0047743130 H 1.0 -1.1557841447 0.4572163222 0.9121755828 H 1.0 -1.1711652414 0.5433188418 -0.8477816023 H 1.0 -1.1606689684 -1.0116473559 -0.0345447142 H 1.0 1.1631562789 -0.9350703016 -0.3984454640 H 1.0 1.1684031767 0.1428133801 0.9956137236 H 1.0 1.1561988632 0.8057002416 -0.6209147840 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9207430 1.5455907 2 STRETCH 3 1 2.0513320 1.0855181 3 BEND 3 1 2 1.9377442 111.0245660 4 STRETCH 4 1 2.0509125 1.0852962 5 BEND 4 1 2 1.9430689 111.3296493 6 TORSION 4 1 2 3 2.1125300 121.0390558 7 STRETCH 5 1 2.0520250 1.0858849 8 BEND 5 1 2 1.9333152 110.7708024 9 TORSION 5 1 2 3 -2.0762770 -118.9619085 10 STRETCH 6 2 2.0509419 1.0853117 11 BEND 6 2 1 1.9433356 111.3449255 12 TORSION 6 2 1 3 2.4333775 139.4222579 13 STRETCH 7 2 2.0512752 1.0854881 14 BEND 7 2 1 1.9377128 111.0227632 15 TORSION 7 2 1 3 0.3205706 18.3673440 16 STRETCH 8 2 2.0519895 1.0858661 17 BEND 8 2 1 1.9332141 110.7650085 18 TORSION 8 2 1 3 -1.7550684 -100.5580112 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5455907 H 1 1.0855181 2 111.0245660 H 1 1.0852962 2 111.3296493 3 121.0390558 0 H 1 1.0858849 2 110.7708024 3 -118.9619085 0 H 2 1.0853117 1 111.3449255 3 139.4222579 0 H 2 1.0854881 1 111.0227632 3 18.3673440 0 H 2 1.0858661 1 110.7650085 3 -100.5580112 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5455907 * 1.0855181 * 1.0852962 * 2 C 1.5455907 * 0.0000000 2.1842753 * 2.1879186 * 3 H 1.0855181 * 2.1842753 * 0.0000000 1.7621293 * 4 H 1.0852962 * 2.1879186 * 1.7621293 * 0.0000000 5 H 1.0858849 * 2.1813695 * 1.7475307 * 1.7548175 * 6 H 2.1881207 * 1.0853117 * 3.0056071 2.7993918 * 7 H 2.1842302 * 1.0854881 * 2.3468400 * 3.0053438 8 H 2.1812827 * 1.0858661 * 2.7959028 * 2.3530695 * H H H H 1 C 1.0858849 * 2.1881207 * 2.1842302 * 2.1812827 * 2 C 2.1813695 * 1.0853117 * 1.0854881 * 1.0858661 * 3 H 1.7475307 * 3.0056071 2.3468400 * 2.7959028 * 4 H 1.7548175 * 2.7993918 * 3.0053438 2.3530695 * 5 H 0.0000000 2.3533915 * 2.7961729 * 3.0024088 6 H 2.3533915 * 0.0000000 1.7621753 * 1.7549425 * 7 H 2.7961729 * 1.7621753 * 0.0000000 1.7472070 * 8 H 3.0024088 1.7549425 * 1.7472070 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.61% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07864533E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 253.82%, TOTAL = 90.18% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302632844 -78.302632844 0.000174644 0.000081737 0.000000000 1.000000000 2 1 0 -78.302632910 -0.000000067 0.000080335 0.000027135 0.000000000 1.000000000 3 2 0 -78.302632918 -0.000000007 0.000002208 0.000001171 0.000000000 1.000000000 4 3 0 -78.302632918 0.000000000 0.000000796 0.000000243 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3026329175 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.99% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.90% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.55% NSERCH= 9 ENERGY= -78.3026329 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000308 0.0040794 -0.0017426 2 C 6.0 0.0000122 -0.0043942 0.0008578 3 H 1.0 0.0000185 -0.0026862 0.0013201 4 H 1.0 0.0000003 0.0000123 0.0000178 5 H 1.0 -0.0000045 0.0000180 -0.0000252 6 H 1.0 0.0000201 -0.0000176 0.0000227 7 H 1.0 -0.0000166 0.0030004 -0.0004969 8 H 1.0 0.0000007 -0.0000121 0.0000463 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5455907 0.0000176 2 STRETCH 3 1 1.0855181 -0.0000293 3 BEND 3 1 2 111.0245660 -0.0000155 4 STRETCH 4 1 1.0852962 -0.0000080 5 BEND 4 1 2 111.3296493 0.0000060 6 TORSION 4 1 2 3 121.0390558 -0.0000380 7 STRETCH 5 1 1.0858849 -0.0000143 8 BEND 5 1 2 110.7708024 0.0000207 9 TORSION 5 1 2 3 -118.9619085 -0.0000498 10 STRETCH 6 2 1.0853117 0.0000141 11 BEND 6 2 1 111.3449255 0.0000328 12 TORSION 6 2 1 3 139.4222579 -0.0000532 13 STRETCH 7 2 1.0854881 -0.0000635 14 BEND 7 2 1 111.0227632 0.0000034 15 TORSION 7 2 1 3 18.3673440 -0.0058221 16 STRETCH 8 2 1.0858661 -0.0000350 17 BEND 8 2 1 110.7650085 0.0000283 18 TORSION 8 2 1 3 -100.5580112 0.0000567 MAXIMUM GRADIENT = 0.0000635 RMS GRADIENT = 0.0000329 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727855307 0.0018546976 0.0042617775 C 6.0 0.7727737758 -0.0020504718 -0.0047743130 H 1.0 -1.1557841447 0.4572163222 0.9121755828 H 1.0 -1.1711652414 0.5433188418 -0.8477816023 H 1.0 -1.1606689684 -1.0116473559 -0.0345447142 H 1.0 1.1631562789 -0.9350703016 -0.3984454640 H 1.0 1.1684031767 0.1428133801 0.9956137236 H 1.0 1.1561988632 0.8057002416 -0.6209147840 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9207430 1.5455907 2 STRETCH 3 1 2.0513320 1.0855181 3 BEND 3 1 2 1.9377442 111.0245660 4 STRETCH 4 1 2.0509125 1.0852962 5 BEND 4 1 2 1.9430689 111.3296493 6 TORSION 4 1 2 3 2.1125300 121.0390558 7 STRETCH 5 1 2.0520250 1.0858849 8 BEND 5 1 2 1.9333152 110.7708024 9 TORSION 5 1 2 3 -2.0762770 -118.9619085 10 STRETCH 6 2 2.0509419 1.0853117 11 BEND 6 2 1 1.9433356 111.3449255 12 TORSION 6 2 1 3 2.4333775 139.4222579 13 STRETCH 7 2 2.0512752 1.0854881 14 BEND 7 2 1 1.9377128 111.0227632 15 TORSION 7 2 1 3 0.3205706 18.3673440 16 STRETCH 8 2 2.0519895 1.0858661 17 BEND 8 2 1 1.9332141 110.7650085 18 TORSION 8 2 1 3 -1.7550684 -100.5580112 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5455907 H 1 1.0855181 2 111.0245660 H 1 1.0852962 2 111.3296493 3 121.0390558 0 H 1 1.0858849 2 110.7708024 3 -118.9619085 0 H 2 1.0853117 1 111.3449255 3 139.4222579 0 H 2 1.0854881 1 111.0227632 3 18.3673440 0 H 2 1.0858661 1 110.7650085 3 -100.5580112 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5455907 * 1.0855181 * 1.0852962 * 2 C 1.5455907 * 0.0000000 2.1842753 * 2.1879186 * 3 H 1.0855181 * 2.1842753 * 0.0000000 1.7621293 * 4 H 1.0852962 * 2.1879186 * 1.7621293 * 0.0000000 5 H 1.0858849 * 2.1813695 * 1.7475307 * 1.7548175 * 6 H 2.1881207 * 1.0853117 * 3.0056071 2.7993918 * 7 H 2.1842302 * 1.0854881 * 2.3468400 * 3.0053438 8 H 2.1812827 * 1.0858661 * 2.7959028 * 2.3530695 * H H H H 1 C 1.0858849 * 2.1881207 * 2.1842302 * 2.1812827 * 2 C 2.1813695 * 1.0853117 * 1.0854881 * 1.0858661 * 3 H 1.7475307 * 3.0056071 2.3468400 * 2.7959028 * 4 H 1.7548175 * 2.7993918 * 3.0053438 2.3530695 * 5 H 0.0000000 2.3533915 * 2.7961729 * 3.0024088 6 H 2.3533915 * 0.0000000 1.7621753 * 1.7549425 * 7 H 2.7961729 * 1.7621753 * 0.0000000 1.7472070 * 8 H 3.0024088 1.7549425 * 1.7472070 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1756571510 ELECTRONIC ENERGY = -120.4782900686 TOTAL ENERGY = -78.3026329175 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0345 -11.0342 -0.9785 -0.8134 -0.5714 A A A A A 1 C 1 S -0.706654 0.696141 0.165338 0.145601 0.000159 2 C 1 S -0.030838 0.022515 -0.455027 -0.436937 -0.000604 3 C 1 X -0.002517 -0.003370 -0.055860 0.148030 0.002847 4 C 1 Y 0.000057 -0.000040 0.000938 0.001312 0.121893 5 C 1 Z -0.000013 0.000045 -0.000189 -0.001666 0.380215 6 C 2 S 0.695412 0.707372 0.165342 -0.145596 0.000201 7 C 2 S 0.030474 0.023006 -0.455034 0.436920 -0.000752 8 C 2 X -0.002570 0.003330 0.055849 0.148055 0.002119 9 C 2 Y 0.000065 0.000049 -0.001132 0.001521 0.129180 10 C 2 Z 0.000010 -0.000026 -0.000308 -0.001135 0.378081 11 H 3 S 0.005084 -0.004857 -0.112507 -0.168804 0.309841 12 H 4 S 0.005078 -0.004853 -0.112327 -0.168754 -0.199855 13 H 5 S 0.005083 -0.004866 -0.112483 -0.168963 -0.110003 14 H 6 S -0.004999 -0.004933 -0.112315 0.168744 -0.207268 15 H 7 S -0.005006 -0.004938 -0.112515 0.168820 0.308347 16 H 8 S -0.005005 -0.004947 -0.112496 0.168959 -0.101120 6 7 8 9 10 -0.5704 -0.4711 -0.4596 -0.4583 0.6380 A A A A A 1 C 1 S -0.000725 -0.022401 0.000002 -0.001486 -0.007980 2 C 1 S 0.002454 0.095160 -0.000055 0.006196 0.046740 3 C 1 X -0.001648 0.539555 -0.003505 0.020122 0.038093 4 C 1 Y 0.377528 -0.014853 -0.139972 0.388234 0.662484 5 C 1 Z -0.131970 0.000388 -0.384675 -0.128283 -0.269384 6 C 2 S 0.000742 -0.022411 0.000083 -0.001491 0.008052 7 C 2 S -0.002519 0.095196 -0.000307 0.006216 -0.047187 8 C 2 X -0.001618 -0.539559 0.002770 -0.020049 0.038239 9 C 2 Y 0.381427 0.014423 0.120675 -0.387225 0.687017 10 C 2 Z -0.119303 -0.001441 0.390728 0.132693 -0.203923 11 H 3 S 0.042522 -0.146304 -0.385081 0.056818 -0.083512 12 H 4 S 0.248674 -0.155313 0.239202 0.294998 -0.577577 13 H 5 S -0.291258 -0.128931 0.146148 -0.369526 0.641445 14 H 6 S -0.242530 -0.155460 -0.250578 0.285293 0.550593 15 H 7 S -0.051917 -0.146065 0.382687 0.071968 0.129398 16 H 8 S 0.294483 -0.129004 -0.131418 -0.374988 -0.659660 11 12 13 14 15 0.6387 0.6810 0.7362 0.7875 0.8062 A A A A A 1 C 1 S 0.000428 -0.103675 0.149444 0.174471 0.003337 2 C 1 S -0.002549 0.596469 -0.968454 -1.115498 -0.021690 3 C 1 X -0.006479 0.968909 0.443959 0.247051 0.007400 4 C 1 Y -0.293454 -0.033844 -0.016449 0.026022 0.789588 5 C 1 Z -0.656297 0.003133 0.002779 0.015265 -0.323651 6 C 2 S -0.000270 0.103744 0.149287 -0.174540 0.003998 7 C 2 S 0.001534 -0.596910 -0.967492 1.115968 -0.025933 8 C 2 X -0.005727 0.968718 -0.444312 0.247007 -0.008478 9 C 2 Y -0.179757 -0.032861 0.016498 0.008100 -0.824908 10 C 2 Z -0.694527 0.004383 -0.001111 -0.029038 0.215274 11 H 3 S 0.708492 0.048372 0.522660 0.525079 -0.037127 12 H 4 S -0.399855 0.067636 0.536668 0.549927 -0.567397 13 H 5 S -0.306672 0.009506 0.504702 0.567848 0.642421 14 H 6 S -0.436672 -0.067490 0.536482 -0.552591 -0.550752 15 H 7 S 0.701489 -0.047493 0.521766 -0.525967 -0.059535 16 H 8 S -0.264785 -0.009836 0.504863 -0.565036 0.654011 16 0.8086 A 1 C 1 S 0.005312 2 C 1 S -0.034044 3 C 1 X -0.001232 4 C 1 Y -0.296004 5 C 1 Z -0.801050 6 C 2 S -0.005560 7 C 2 S 0.035680 8 C 2 X 0.010166 9 C 2 Y 0.244517 10 C 2 Z 0.819138 11 H 3 S 0.711595 12 H 4 S -0.398383 13 H 5 S -0.265316 14 H 6 S 0.417394 15 H 7 S -0.710262 16 H 8 S 0.242219 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1737778255 TWO ELECTRON ENERGY = 67.6954877570 NUCLEAR REPULSION ENERGY = 42.1756571510 ------------------ TOTAL ENERGY = -78.3026329175 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6954877570 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8501175186 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1756571510 ------------------ TOTAL POTENTIAL ENERGY = -155.9789726106 TOTAL KINETIC ENERGY = 77.6763396931 VIRIAL RATIO (V/T) = 2.0080628571 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.017445 0.985534 0.719165 0.577605 0.556611 2 0.985334 1.017645 0.719185 0.577597 0.557295 3 -0.000471 -0.000522 0.093713 0.140702 0.287206 4 -0.000471 -0.000521 0.093277 0.140544 0.119142 5 -0.000471 -0.000523 0.093827 0.141149 0.036370 6 -0.000455 -0.000537 0.093253 0.140530 0.128161 7 -0.000455 -0.000538 0.093729 0.140732 0.284470 8 -0.000455 -0.000539 0.093851 0.141142 0.030745 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.557720 0.836220 0.463490 0.462894 2 0.556983 0.836206 0.462503 0.463950 3 0.005261 0.056365 0.351145 0.007627 4 0.184715 0.063189 0.135927 0.204929 5 0.253038 0.044239 0.050351 0.323571 6 0.175717 0.063305 0.149117 0.191631 7 0.007879 0.056188 0.346793 0.012235 8 0.258688 0.044287 0.040673 0.333162 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18227 1.01196 3 C 1 X 0.96229 0.99812 4 C 1 Y 1.02082 1.04613 5 C 1 Z 1.01929 1.04433 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18226 1.01195 8 C 2 X 0.96229 0.99812 9 C 2 Y 1.01977 1.04488 10 C 2 Z 1.02036 1.04560 11 H 3 S 0.94103 0.97131 12 H 4 S 0.94073 0.97110 13 H 5 S 0.94155 0.97173 14 H 6 S 0.94072 0.97110 15 H 7 S 0.94103 0.97132 16 H 8 S 0.94156 0.97174 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7220982 2 0.3593952 4.7221136 3 0.3852694 -0.0201490 0.6238651 4 0.3856937 -0.0200314 -0.0218545 0.6225780 5 0.3846886 -0.0202841 -0.0226522 -0.0222663 0.6254282 6 -0.0200216 0.3857007 0.0016266 0.0007528 -0.0057649 7 -0.0201508 0.3852642 -0.0058301 0.0016277 0.0007511 8 -0.0202880 0.3846887 0.0007515 -0.0057705 0.0016517 6 7 8 6 0.6225376 7 -0.0218510 0.6238918 8 -0.0222586 -0.0226709 0.6254517 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176685 -0.176685 6.085848 -0.085848 2 C 6.176698 -0.176698 6.085859 -0.085859 3 H 0.941027 0.058973 0.971311 0.028689 4 H 0.940729 0.059271 0.971103 0.028897 5 H 0.941552 0.058448 0.971731 0.028269 6 H 0.940722 0.059278 0.971095 0.028905 7 H 0.941032 0.058968 0.971317 0.028683 8 H 0.941556 0.058444 0.971735 0.028265 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.546 1.005 1 3 1.086 0.985 1 4 1.085 0.985 1 5 1.086 0.985 2 6 1.085 0.985 2 7 1.085 0.985 2 8 1.086 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.996 0.996 0.000 5 H 0.997 0.997 0.000 6 H 0.996 0.996 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000015 0.000782 0.002176 0.002312 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 601.30%, TOTAL = 90.29% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.27% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3026329175 -3.081083780E-05 4.079393485E-03-1.742553689E-03 1.223854835E-05-4.394179243E-03 8.577993021E-04 1.848592907E-05-2.686217241E-03 1.320064841E-03 2.895479124E-07 1.225891369E-05 1.778224493E-05-4.470983915E-06 1.802957356E-05-2.523105955E-05 2.012315795E-05-1.756550123E-05 2.272624887E-05-1.655630173E-05 3.000409369E-03 -4.968643950E-04 7.009386208E-07-1.212935556E-05 4.627650710E-05 1.484076911E-05 7.821900486E-04 2.176040920E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.25% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -41.63940 COORD 2= 0.00000 HAS ENERGY VALUE -78.3026329175 C -0.7727855307 0.0018546976 0.0042617775 C 0.7727737758 -0.0020504718 -0.0047743130 H -1.1557841447 0.4572163222 0.9121755828 H -1.1711652414 0.5433188418 -0.8477816023 H -1.1606689684 -1.0116473559 -0.0345447142 H 1.1631562789 -0.9350703016 -0.3984454640 H 1.1684031767 0.1428133801 0.9956137236 H 1.1561988632 0.8057002416 -0.6209147840 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.06428841 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00235101 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00001375 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.3739991 21.4285680 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7661653987 0.0010352591 -0.0003218195 C 6.0 0.7647166283 -0.0471012393 0.0007380957 H 1.0 -1.1440412920 0.6994290656 0.7815440807 H 1.0 -1.1539109527 0.3477824748 -0.9858879239 H 1.0 -1.1974336774 -1.0062835133 0.2024459593 H 1.0 1.1425813186 -0.7458445763 -0.7808208660 H 1.0 1.1740699574 0.2931988459 0.9797919739 H 1.0 1.1959849071 0.9602175330 -0.2020296832 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.3739991 21.4285680 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 21.4285680 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.14% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04795450E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9098 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.88% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.211511153 -78.211511153 0.088852041 0.058990688 0.000000000 1.000000000 2 1 0 -78.238212872 -0.026701719 0.047985243 0.021306924 0.000000000 1.000000000 3 2 0 -78.242112807 -0.003899935 0.002564389 0.001460135 0.000000000 1.000000000 4 3 0 -78.242145979 -0.000033171 0.001588208 0.000542745 0.000000000 1.000000000 5 4 0 -78.242151177 -0.000005198 0.000165671 0.000087151 0.000000000 1.000000000 6 5 0 -78.242151283 -0.000000106 0.000071745 0.000025571 0.000000000 1.000000000 7 6 0 -78.242151295 -0.000000012 0.000005042 0.000003136 0.000000000 1.000000000 8 7 0 -78.242151295 0.000000000 0.000002109 0.000001033 0.000000000 1.000000000 9 8 0 -78.242151295 0.000000000 0.000000318 0.000000167 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2421512953 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 258.56%, TOTAL = 90.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.36% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.05% NSERCH= 0 ENERGY= -78.2421513 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0263760 -0.0019558 -0.0006726 2 C 6.0 -0.0262325 -0.0967306 -0.0029507 3 H 1.0 -0.0076958 0.0149436 0.0170530 4 H 1.0 -0.0069758 0.0084694 -0.0201195 5 H 1.0 -0.0086705 -0.0209603 0.0036958 6 H 1.0 -0.0097792 -0.0032683 -0.0450137 7 H 1.0 0.0032542 0.0938725 -0.0170681 8 H 1.0 0.0297236 0.0056296 0.0650758 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0030167 2 STRETCH 3 1 1.1143870 0.0239394 3 BEND 3 1 2 110.9854990 -0.0009554 4 STRETCH 4 1 1.1144150 0.0228556 5 BEND 4 1 2 110.9869450 -0.0021053 6 TORSION 4 1 2 3 119.9932530 -0.0026429 7 STRETCH 5 1 1.1143600 0.0229750 8 BEND 5 1 2 110.9948120 -0.0005112 9 TORSION 5 1 2 3 -120.0061940 -0.0010060 10 STRETCH 6 2 1.1143870 0.0303031 11 BEND 6 2 1 110.9854990 -0.0463622 12 TORSION 6 2 1 3 179.9743770 0.0531089 13 STRETCH 7 2 1.1144150 0.0148656 14 BEND 7 2 1 110.9869450 -0.0113536 15 TORSION 7 2 1 3 21.4285680 -0.1851177 16 STRETCH 8 2 1.1143600 0.0047510 17 BEND 8 2 1 110.9948120 0.0628737 18 TORSION 8 2 1 3 -59.9938060 0.1279590 MAXIMUM GRADIENT = 0.1279590 RMS GRADIENT = 0.0396046 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.677322 TRIM/QA LAMBDA FOR NON-TS MODES = -0.31011230 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01014629 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003785 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.99% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7666872976 0.0068217689 -0.0001398627 C 6.0 0.7663031298 -0.0481917350 0.0082346345 H 1.0 -1.1420830573 0.6502608324 0.8018750124 H 1.0 -1.1441270303 0.3979029511 -0.9513390394 H 1.0 -1.1969478582 -0.9903381089 0.1426846871 H 1.0 1.2227508089 -0.7393107977 -0.6993599894 H 1.0 1.1877429318 0.2288513782 0.9881988919 H 1.0 1.0772384249 0.9452189369 -0.3784425575 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8988400 1.5340001 2 STRETCH 3 1 2.0685067 1.0946066 3 BEND 3 1 2 1.9388560 111.0882686 4 STRETCH 4 1 2.0702509 1.0955296 5 BEND 4 1 2 1.9410401 111.2134064 6 TORSION 4 1 2 3 2.0989959 120.2636077 7 STRETCH 5 1 2.0699626 1.0953770 8 BEND 5 1 2 1.9381847 111.0498013 9 TORSION 5 1 2 3 -2.0927071 -119.9032826 10 STRETCH 6 2 2.0585704 1.0893485 11 BEND 6 2 1 2.0241028 115.9725463 12 TORSION 6 2 1 3 3.0463271 174.5416886 13 STRETCH 7 2 2.0827271 1.1021317 14 BEND 7 2 1 1.9584029 112.2082224 15 TORSION 7 2 1 3 0.3739991 21.4285680 16 STRETCH 8 2 2.0984171 1.1104345 17 BEND 8 2 1 1.8191862 104.2316929 18 TORSION 8 2 1 3 -1.2755418 -73.0831625 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5340001 H 1 1.0946066 2 111.0882686 H 1 1.0955296 2 111.2134064 3 120.2636077 0 H 1 1.0953770 2 111.0498013 3 -119.9032826 0 H 2 1.0893485 1 115.9725463 3 174.5416886 0 H 2 1.1021317 1 112.2082224 3 21.4285680 0 H 2 1.1104345 1 104.2316929 3 -73.0831625 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5340001 * 1.0946066 * 1.0955296 * 2 C 1.5340001 * 0.0000000 2.1816597 * 2.1839243 * 3 H 1.0946066 * 2.1816597 * 0.0000000 1.7712843 * 4 H 1.0955296 * 2.1839243 * 1.7712843 * 0.0000000 5 H 1.0953770 * 2.1817587 * 1.7689282 * 1.7683018 * 6 H 2.2368475 * 1.0893485 * 3.1268283 2.6379650 * 7 H 2.2013424 * 1.1021317 * 2.3749509 * 3.0377629 8 H 2.1032746 * 1.1104345 * 2.5309164 * 2.3584380 * H H H H 1 C 1.0953770 * 2.2368475 * 2.2013424 * 2.1032746 * 2 C 2.1817587 * 1.0893485 * 1.1021317 * 1.1104345 * 3 H 1.7689282 * 3.1268283 2.3749509 * 2.5309164 * 4 H 1.7683018 * 2.6379650 * 3.0377629 2.3584380 * 5 H 0.0000000 2.5742952 * 2.8085704 * 3.0314811 6 H 2.5742952 * 0.0000000 1.9458722 * 1.7209888 * 7 H 2.8085704 * 1.9458722 * 0.0000000 1.5469656 * 8 H 3.0314811 1.7209888 * 1.5469656 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.95% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06934656E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9099 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.70% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.275446721 -78.275446721 0.025334695 0.011982232 0.000000000 1.000000000 2 1 0 -78.277665741 -0.002219020 0.011148033 0.003648747 0.000000000 1.000000000 3 2 0 -78.277902299 -0.000236558 0.000528939 0.000193130 0.000000000 1.000000000 4 3 0 -78.277903000 -0.000000701 0.000133645 0.000064840 0.000000000 1.000000000 5 4 0 -78.277903050 -0.000000049 0.000012089 0.000006724 0.000000000 1.000000000 6 5 0 -78.277903050 -0.000000001 0.000002924 0.000001160 0.000000000 1.000000000 7 6 0 -78.277903050 0.000000000 0.000000410 0.000000165 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2779030503 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 233.35%, TOTAL = 90.22% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.14% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.84% NSERCH= 1 ENERGY= -78.2779031 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0140978 0.0171627 -0.0023159 2 C 6.0 -0.0154260 -0.1038997 0.0107826 3 H 1.0 -0.0045330 0.0037643 0.0059596 4 H 1.0 -0.0040307 0.0038483 -0.0064677 5 H 1.0 -0.0008176 -0.0072444 -0.0000880 6 H 1.0 -0.0014165 0.0140933 -0.0258488 7 H 1.0 0.0013701 0.0574009 -0.0024381 8 H 1.0 0.0107560 0.0148745 0.0204164 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5340001 -0.0040687 2 STRETCH 3 1 1.0946066 0.0081340 3 BEND 3 1 2 111.0882686 0.0037818 4 STRETCH 4 1 1.0955296 0.0083781 5 BEND 4 1 2 111.2134064 0.0025979 6 TORSION 4 1 2 3 120.2636077 -0.0020430 7 STRETCH 5 1 1.0953770 0.0069046 8 BEND 5 1 2 111.0498013 -0.0042634 9 TORSION 5 1 2 3 -119.9032826 -0.0021540 10 STRETCH 6 2 1.0893485 0.0072555 11 BEND 6 2 1 115.9725463 -0.0119978 12 TORSION 6 2 1 3 174.5416886 0.0517584 13 STRETCH 7 2 1.1021317 0.0127850 14 BEND 7 2 1 112.2082224 -0.0124517 15 TORSION 7 2 1 3 21.4285680 -0.1074192 16 STRETCH 8 2 1.1104345 0.0092093 17 BEND 8 2 1 104.2316929 0.0174550 18 TORSION 8 2 1 3 -73.0831625 0.0498134 MAXIMUM GRADIENT = 0.0517584 RMS GRADIENT = 0.0187283 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0357517550 PREDICTED ENERGY CHANGE WAS -0.0391321631 RATIO= 0.914 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.394493 RADIUS OF STEP TAKEN= 0.39449 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01119230 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00005450 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.77% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7735629389 0.0055333395 -0.0020529127 C 6.0 0.7694575248 -0.0288843173 0.0081335425 H 1.0 -1.1241116918 0.5678701248 0.8501933112 H 1.0 -1.1248417257 0.4603102782 -0.9158432056 H 1.0 -1.2178387029 -0.9805118657 0.0623381044 H 1.0 1.2579758967 -0.8283637433 -0.5264756724 H 1.0 1.2518881382 0.1515997531 0.9475431776 H 1.0 1.0058105498 0.9071316311 -0.4901566658 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9166749 1.5434379 2 STRETCH 3 1 2.0400560 1.0795512 3 BEND 3 1 2 1.9081963 109.3315953 4 STRETCH 4 1 2.0398817 1.0794589 5 BEND 4 1 2 1.9180480 109.8960571 6 TORSION 4 1 2 3 2.1103057 120.9116083 7 STRETCH 5 1 2.0473788 1.0834262 8 BEND 5 1 2 1.9706324 112.9089215 9 TORSION 5 1 2 3 -2.0788818 -119.1111521 10 STRETCH 6 2 2.0384746 1.0787143 11 BEND 6 2 1 2.0555660 117.7752546 12 TORSION 6 2 1 3 2.7450123 157.2776176 13 STRETCH 7 2 2.0245699 1.0713563 14 BEND 7 2 1 2.0400352 116.8854084 15 TORSION 7 2 1 3 0.3739991 21.4285680 16 STRETCH 8 2 2.0530131 1.0864077 17 BEND 8 2 1 1.7673151 101.2596946 18 TORSION 8 2 1 3 -1.4834876 -84.9975812 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5434379 H 1 1.0795512 2 109.3315953 H 1 1.0794589 2 109.8960571 3 120.9116083 0 H 1 1.0834262 2 112.9089215 3 -119.1111521 0 H 2 1.0787143 1 117.7752546 3 157.2776176 0 H 2 1.0713563 1 116.8854084 3 21.4285680 0 H 2 1.0864077 1 101.2596946 3 -84.9975812 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5434379 * 1.0795512 * 1.0794589 * 2 C 1.5434379 * 0.0000000 2.1565679 * 2.1636576 * 3 H 1.0795512 * 2.1565679 * 0.0000000 1.7693091 * 4 H 1.0794589 * 2.1636576 * 1.7693091 * 0.0000000 5 H 1.0834262 * 2.2040598 * 1.7398239 * 1.7439769 * 6 H 2.2577763 * 1.0787143 * 3.0852922 2.7368061 * 7 H 2.2417672 * 1.0713563 * 2.4141527 * 3.0358452 8 H 2.0536053 * 1.0864077 * 2.5393316 * 2.2182285 * H H H H 1 C 1.0834262 * 2.2577763 * 2.2417672 * 2.0536053 * 2 C 2.2040598 * 1.0787143 * 1.0713563 * 1.0864077 * 3 H 1.7398239 * 3.0852922 2.4141527 * 2.5393316 * 4 H 1.7439769 * 2.7368061 * 3.0358452 2.2182285 * 5 H 0.0000000 2.5494134 * 2.8574141 * 2.9686806 * 6 H 2.5494134 * 0.0000000 1.7700557 * 1.7540954 * 7 H 2.8574141 * 1.7700557 * 0.0000000 1.6426696 * 8 H 2.9686806 * 1.7540954 * 1.6426696 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 1322.10%, TOTAL = 90.56% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08659155E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.26% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.290858670 -78.290858670 0.030738794 0.016904312 0.000000000 1.000000000 2 1 0 -78.294126993 -0.003268323 0.014072260 0.005591888 0.000000000 1.000000000 3 2 0 -78.294451252 -0.000324259 0.000814635 0.000260654 0.000000000 1.000000000 4 3 0 -78.294452199 -0.000000947 0.000202627 0.000068219 0.000000000 1.000000000 5 4 0 -78.294452255 -0.000000056 0.000018206 0.000008535 0.000000000 1.000000000 6 5 0 -78.294452256 -0.000000001 0.000005426 0.000002140 0.000000000 1.000000000 7 6 0 -78.294452256 0.000000000 0.000000608 0.000000305 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2944522557 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.02% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 89.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 253.32%, TOTAL = 90.48% NSERCH= 2 ENERGY= -78.2944523 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0059916 0.0245107 -0.0123688 2 C 6.0 0.0006856 -0.0497579 0.0211734 3 H 1.0 0.0039946 -0.0068013 -0.0008918 4 H 1.0 0.0022625 -0.0037013 0.0027919 5 H 1.0 -0.0001542 0.0036468 -0.0010113 6 H 1.0 0.0053055 0.0083443 0.0005928 7 H 1.0 0.0057821 0.0186724 -0.0223924 8 H 1.0 -0.0118845 0.0050863 0.0121062 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5434379 0.0003582 2 STRETCH 3 1 1.0795512 -0.0055439 3 BEND 3 1 2 109.3315953 -0.0049812 4 STRETCH 4 1 1.0794589 -0.0046590 5 BEND 4 1 2 109.8960571 -0.0016863 6 TORSION 4 1 2 3 120.9116083 0.0039418 7 STRETCH 5 1 1.0834262 -0.0033159 8 BEND 5 1 2 112.9089215 0.0034072 9 TORSION 5 1 2 3 -119.1111521 -0.0014375 10 STRETCH 6 2 1.0787143 -0.0040754 11 BEND 6 2 1 117.7752546 0.0161760 12 TORSION 6 2 1 3 157.2776176 0.0077677 13 STRETCH 7 2 1.0713563 -0.0138854 14 BEND 7 2 1 116.8854084 0.0260936 15 TORSION 7 2 1 3 21.4285680 -0.0413588 16 STRETCH 8 2 1.0864077 -0.0037559 17 BEND 8 2 1 101.2596946 -0.0234061 18 TORSION 8 2 1 3 -84.9975812 0.0262208 MAXIMUM GRADIENT = 0.0262208 RMS GRADIENT = 0.0119773 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0165492053 PREDICTED ENERGY CHANGE WAS -0.0153210756 RATIO= 1.080 NR STEP HAS LENGTH = 0.298969 RADIUS OF STEP TAKEN= 0.29897 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00724347 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001450 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.42% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7732095889 0.0011169123 0.0012454582 C 6.0 0.7736867201 -0.0096176562 0.0028062584 H 1.0 -1.1402204968 0.5031795534 0.8871617457 H 1.0 -1.1347897686 0.5176663139 -0.8760485535 H 1.0 -1.1993594513 -0.9952183886 0.0180275725 H 1.0 1.2092682426 -0.8792697340 -0.4685691177 H 1.0 1.1728502165 0.1271737985 0.9991676118 H 1.0 1.0865701380 0.8276854382 -0.6079822870 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9232822 1.5469343 2 STRETCH 3 1 2.0454586 1.0824101 3 BEND 3 1 2 1.9192585 109.9654121 4 STRETCH 4 1 2.0416112 1.0803741 5 BEND 4 1 2 1.9164475 109.8043528 6 TORSION 4 1 2 3 2.0981869 120.2172525 7 STRETCH 5 1 2.0480389 1.0837755 8 BEND 5 1 2 1.9679595 112.7557762 9 TORSION 5 1 2 3 -2.0667973 -118.4187596 10 STRETCH 6 2 2.0424965 1.0808426 11 BEND 6 2 1 1.9912068 114.0877467 12 TORSION 6 2 1 3 2.5825816 147.9710251 13 STRETCH 7 2 2.0447320 1.0820256 14 BEND 7 2 1 1.9486718 111.6506710 15 TORSION 7 2 1 3 0.3739991 21.4285680 16 STRETCH 8 2 2.0458283 1.0826057 17 BEND 8 2 1 1.8577860 106.4432971 18 TORSION 8 2 1 3 -1.6868321 -96.6483606 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5469343 H 1 1.0824101 2 109.9654121 H 1 1.0803741 2 109.8043528 3 120.2172525 0 H 1 1.0837755 2 112.7557762 3 -118.4187596 0 H 2 1.0808426 1 114.0877467 3 147.9710251 0 H 2 1.0820256 1 111.6506710 3 21.4285680 0 H 2 1.0826057 1 106.4432971 3 -96.6483606 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5469343 * 1.0824101 * 1.0803741 * 2 C 1.5469343 * 0.0000000 2.1698125 * 2.1662633 * 3 H 1.0824101 * 2.1698125 * 0.0000000 1.7632782 * 4 H 1.0803741 * 2.1662633 * 1.7632782 * 0.0000000 5 H 1.0837755 * 2.2055729 * 1.7332305 * 1.7585112 * 6 H 2.2194650 * 1.0808426 * 3.0445475 2.7589994 * 7 H 2.1906364 * 1.0820256 * 2.3461078 * 2.9990202 * 8 H 2.1244187 * 1.0826057 * 2.7017321 * 2.2588517 * H H H H 1 C 1.0837755 * 2.2194650 * 2.1906364 * 2.1244187 * 2 C 2.2055729 * 1.0808426 * 1.0820256 * 1.0826057 * 3 H 1.7332305 * 3.0445475 2.3461078 * 2.7017321 * 4 H 1.7585112 * 2.7589994 * 2.9990202 * 2.2588517 * 5 H 0.0000000 2.4600219 * 2.8017457 * 2.9900403 * 6 H 2.4600219 * 0.0000000 1.7800298 * 1.7170285 * 7 H 2.8017457 * 1.7800298 * 0.0000000 1.7553039 * 8 H 2.9900403 * 1.7170285 * 1.7553039 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.38% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08333158E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.14% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.298273730 -78.298273730 0.027886504 0.014831451 0.000000000 1.000000000 2 1 0 -78.301054561 -0.002780831 0.012599620 0.004679711 0.000000000 1.000000000 3 2 0 -78.301358308 -0.000303747 0.000555960 0.000258840 0.000000000 1.000000000 4 3 0 -78.301358845 -0.000000537 0.000214359 0.000061256 0.000000000 1.000000000 5 4 0 -78.301358884 -0.000000039 0.000011656 0.000005686 0.000000000 1.000000000 6 5 0 -78.301358884 0.000000000 0.000002890 0.000001363 0.000000000 1.000000000 7 6 0 -78.301358884 0.000000000 0.000000523 0.000000196 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3013588843 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 319.94%, TOTAL = 90.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.66% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.36% NSERCH= 3 ENERGY= -78.3013589 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0051617 0.0094186 -0.0075978 2 C 6.0 0.0070262 -0.0141390 0.0123810 3 H 1.0 0.0017543 -0.0057767 0.0002691 4 H 1.0 0.0043759 -0.0008266 0.0025520 5 H 1.0 -0.0015901 0.0031097 0.0022278 6 H 1.0 0.0029412 0.0088548 -0.0041086 7 H 1.0 -0.0023559 0.0046480 -0.0019284 8 H 1.0 -0.0069899 -0.0052887 -0.0037951 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5469343 0.0006653 2 STRETCH 3 1 1.0824101 -0.0030540 3 BEND 3 1 2 109.9654121 -0.0016362 4 STRETCH 4 1 1.0803741 -0.0039321 5 BEND 4 1 2 109.8043528 -0.0066224 6 TORSION 4 1 2 3 120.2172525 -0.0011551 7 STRETCH 5 1 1.0837755 -0.0021991 8 BEND 5 1 2 112.7557762 0.0054635 9 TORSION 5 1 2 3 -118.4187596 0.0043107 10 STRETCH 6 2 1.0808426 -0.0041474 11 BEND 6 2 1 114.0877467 0.0102207 12 TORSION 6 2 1 3 147.9710251 0.0146462 13 STRETCH 7 2 1.0820256 -0.0020572 14 BEND 7 2 1 111.6506710 -0.0035882 15 TORSION 7 2 1 3 21.4285680 -0.0092249 16 STRETCH 8 2 1.0826057 -0.0039694 17 BEND 8 2 1 106.4432971 -0.0124427 18 TORSION 8 2 1 3 -96.6483606 -0.0121725 MAXIMUM GRADIENT = 0.0146462 RMS GRADIENT = 0.0066600 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0069066286 PREDICTED ENERGY CHANGE WAS -0.0062850322 RATIO= 1.099 GDIIS STEP HAS LENGTH = 0.148461 RADIUS OF STEP TAKEN= 0.14846 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00235469 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000318 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.30% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7728706729 0.0012186254 0.0022539452 C 6.0 0.7737838557 -0.0016351109 -0.0025042478 H 1.0 -1.1528127129 0.4813141148 0.8985812038 H 1.0 -1.1775922957 0.5274154331 -0.8556865214 H 1.0 -1.1647103084 -1.0100530880 -0.0178880433 H 1.0 1.1658328260 -0.9288376063 -0.4058440408 H 1.0 1.1760271284 0.1163787165 1.0007568852 H 1.0 1.1423822507 0.8187415290 -0.6169391032 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9227723 1.5466645 2 STRETCH 3 1 2.0512454 1.0854723 3 BEND 3 1 2 1.9319768 110.6941166 4 STRETCH 4 1 2.0499344 1.0847786 5 BEND 4 1 2 1.9514753 111.8113008 6 TORSION 4 1 2 3 2.1010337 120.3803649 7 STRETCH 5 1 2.0498211 1.0847186 8 BEND 5 1 2 1.9384818 111.0668274 9 TORSION 5 1 2 3 -2.0835593 -119.3791559 10 STRETCH 6 2 2.0493641 1.0844768 11 BEND 6 2 1 1.9436013 111.3601518 12 TORSION 6 2 1 3 2.4719747 141.6337200 13 STRETCH 7 2 2.0547327 1.0873177 14 BEND 7 2 1 1.9464704 111.5245369 15 TORSION 7 2 1 3 0.3739991 21.4285680 16 STRETCH 8 2 2.0583384 1.0892258 17 BEND 8 2 1 1.9163818 109.8005892 18 TORSION 8 2 1 3 -1.7206771 -98.5875386 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5466645 H 1 1.0854723 2 110.6941166 H 1 1.0847786 2 111.8113008 3 120.3803649 0 H 1 1.0847186 2 111.0668274 3 -119.3791559 0 H 2 1.0844768 1 111.3601518 3 141.6337200 0 H 2 1.0873177 1 111.5245369 3 21.4285680 0 H 2 1.0892258 1 109.8005892 3 -98.5875386 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5466645 * 1.0854723 * 1.0847786 * 2 C 1.5466645 * 0.0000000 2.1810477 * 2.1944665 * 3 H 1.0854723 * 2.1810477 * 0.0000000 1.7550483 * 4 H 1.0847786 * 2.1944665 * 1.7550483 * 0.0000000 5 H 1.0847186 * 2.1851552 * 1.7504952 * 1.7509659 * 6 H 2.1886342 * 1.0844768 * 3.0110082 2.7954736 * 7 H 2.1928230 * 1.0873177 * 2.3594730 * 3.0256995 8 H 2.1725417 * 1.0892258 * 2.7710249 * 2.3503517 * H H H H 1 C 1.0847186 * 2.1886342 * 2.1928230 * 2.1725417 * 2 C 2.1851552 * 1.0844768 * 1.0873177 * 1.0892258 * 3 H 1.7504952 * 3.0110082 2.3594730 * 2.7710249 * 4 H 1.7509659 * 2.7954736 * 3.0256995 2.3503517 * 5 H 0.0000000 2.3640087 * 2.7902577 * 3.0043349 6 H 2.3640087 * 0.0000000 1.7524575 * 1.7604386 * 7 H 2.7902577 * 1.7524575 * 0.0000000 1.7639121 * 8 H 3.0043349 1.7604386 * 1.7639121 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.26% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07755194E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.03% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301838075 -78.301838075 0.015588068 0.009343241 0.000000000 1.000000000 2 1 0 -78.302690181 -0.000852105 0.007699376 0.003139848 0.000000000 1.000000000 3 2 0 -78.302791864 -0.000101684 0.000333909 0.000174893 0.000000000 1.000000000 4 3 0 -78.302792071 -0.000000207 0.000123445 0.000034276 0.000000000 1.000000000 5 4 0 -78.302792084 -0.000000013 0.000003939 0.000002753 0.000000000 1.000000000 6 5 0 -78.302792084 0.000000000 0.000001168 0.000000615 0.000000000 1.000000000 7 6 0 -78.302792084 0.000000000 0.000000145 0.000000069 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3027920837 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 215.47%, TOTAL = 90.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.42% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.11% NSERCH= 4 ENERGY= -78.3027921 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002047 0.0026837 -0.0042228 2 C 6.0 0.0010730 -0.0051652 0.0031308 3 H 1.0 0.0004393 -0.0015442 0.0006976 4 H 1.0 -0.0015631 -0.0001214 0.0013648 5 H 1.0 0.0000427 0.0011324 -0.0008875 6 H 1.0 0.0002103 0.0003890 0.0021883 7 H 1.0 0.0016455 0.0001931 0.0011390 8 H 1.0 -0.0016431 0.0024326 -0.0034102 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5466645 0.0012803 2 STRETCH 3 1 1.0854723 -0.0002607 3 BEND 3 1 2 110.6941166 -0.0007628 4 STRETCH 4 1 1.0847786 -0.0005551 5 BEND 4 1 2 111.8113008 0.0039154 6 TORSION 4 1 2 3 120.3803649 -0.0011486 7 STRETCH 5 1 1.0847186 -0.0010547 8 BEND 5 1 2 111.0668274 0.0007376 9 TORSION 5 1 2 3 -119.3791559 -0.0017427 10 STRETCH 6 2 1.0844768 -0.0010704 11 BEND 6 2 1 111.3601518 0.0013044 12 TORSION 6 2 1 3 141.6337200 -0.0035365 13 STRETCH 7 2 1.0873177 0.0016806 14 BEND 7 2 1 111.5245369 0.0022640 15 TORSION 7 2 1 3 21.4285680 -0.0001155 16 STRETCH 8 2 1.0892258 0.0031998 17 BEND 8 2 1 109.8005892 -0.0059527 18 TORSION 8 2 1 3 -98.5875386 -0.0024833 MAXIMUM GRADIENT = 0.0059527 RMS GRADIENT = 0.0023462 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0014331994 PREDICTED ENERGY CHANGE WAS -0.0015292438 RATIO= 0.937 GDIIS STEP HAS LENGTH = 0.033445 RADIUS OF STEP TAKEN= 0.03345 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00011770 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 1172.52%, TOTAL = 90.86% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727291703 0.0012056144 0.0034845815 C 6.0 0.7718805271 -0.0015244681 -0.0034754588 H 1.0 -1.1554524389 0.4833533858 0.8974990935 H 1.0 -1.1659915773 0.5229766026 -0.8633312729 H 1.0 -1.1591434477 -1.0135042691 -0.0087463521 H 1.0 1.1626747048 -0.9250570048 -0.4190755020 H 1.0 1.1710183167 0.1195357376 0.9976323411 H 1.0 1.1569990915 0.8164921626 -0.6040868612 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9189235 1.5446278 2 STRETCH 3 1 2.0512065 1.0854518 3 BEND 3 1 2 1.9359424 110.9213300 4 STRETCH 4 1 2.0512627 1.0854815 5 BEND 4 1 2 1.9385714 111.0719579 6 TORSION 4 1 2 3 2.1064149 120.6886816 7 STRETCH 5 1 2.0519865 1.0858645 8 BEND 5 1 2 1.9328035 110.7414860 9 TORSION 5 1 2 3 -2.0793693 -119.1390878 10 STRETCH 6 2 2.0513374 1.0855210 11 BEND 6 2 1 1.9425295 111.2987400 12 TORSION 6 2 1 3 2.4871640 142.5039979 13 STRETCH 7 2 2.0494456 1.0845199 14 BEND 7 2 1 1.9430018 111.3258028 15 TORSION 7 2 1 3 0.3739991 21.4285680 16 STRETCH 8 2 2.0512031 1.0854499 17 BEND 8 2 1 1.9347353 110.8521682 18 TORSION 8 2 1 3 -1.7075305 -97.8342928 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5446278 H 1 1.0854518 2 110.9213300 H 1 1.0854815 2 111.0719579 3 120.6886816 0 H 1 1.0858645 2 110.7414860 3 -119.1390878 0 H 2 1.0855210 1 111.2987400 3 142.5039979 0 H 2 1.0845199 1 111.3258028 3 21.4285680 0 H 2 1.0854499 1 110.8521682 3 -97.8342928 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5446278 * 1.0854518 * 1.0854815 * 2 C 1.5446278 * 0.0000000 2.1820802 * 2.1839876 * 3 H 1.0854518 * 2.1820802 * 0.0000000 1.7613077 * 4 H 1.0854815 * 2.1839876 * 1.7613077 * 0.0000000 5 H 1.0858645 * 2.1801341 * 1.7498221 * 1.7581626 * 6 H 2.1868488 * 1.0855210 * 3.0150791 2.7779221 * 7 H 2.1864323 * 1.0845199 * 2.3568742 * 3.0145589 8 H 2.1812121 * 1.0854499 * 2.7772601 * 2.3557684 * H H H H 1 C 1.0858645 * 2.1868488 * 2.1864323 * 2.1812121 * 2 C 2.1801341 * 1.0855210 * 1.0845199 * 1.0854499 * 3 H 1.7498221 * 3.0150791 2.3568742 * 2.7772601 * 4 H 1.7581626 * 2.7779221 * 3.0145589 2.3557684 * 5 H 0.0000000 2.3594560 * 2.7796100 * 3.0112844 6 H 2.3594560 * 0.0000000 1.7602002 * 1.7513580 * 7 H 2.7796100 * 1.7602002 * 0.0000000 1.7468398 * 8 H 3.0112844 1.7513580 * 1.7468398 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.82% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07909438E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.57% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302911279 -78.302911279 0.002779859 0.001444536 0.000000000 1.000000000 2 1 0 -78.302938268 -0.000026989 0.001351810 0.000467788 0.000000000 1.000000000 3 2 0 -78.302941156 -0.000002888 0.000091055 0.000046072 0.000000000 1.000000000 4 3 0 -78.302941167 -0.000000011 0.000011253 0.000008094 0.000000000 1.000000000 5 4 0 -78.302941168 -0.000000001 0.000002340 0.000000910 0.000000000 1.000000000 6 5 0 -78.302941168 0.000000000 0.000000351 0.000000152 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3029411680 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.37% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 252.51%, TOTAL = 90.81% NSERCH= 5 ENERGY= -78.3029412 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0008218 0.0027998 -0.0018852 2 C 6.0 -0.0009821 -0.0029821 0.0023505 3 H 1.0 0.0002572 -0.0023454 0.0011900 4 H 1.0 0.0004083 0.0007055 0.0000648 5 H 1.0 0.0002927 -0.0001766 -0.0000096 6 H 1.0 0.0003320 0.0001447 -0.0001251 7 H 1.0 0.0002525 0.0027012 -0.0014623 8 H 1.0 0.0002612 -0.0008471 -0.0001232 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5446278 -0.0001375 2 STRETCH 3 1 1.0854518 -0.0001524 3 BEND 3 1 2 110.9213300 -0.0004426 4 STRETCH 4 1 1.0854815 0.0001394 5 BEND 4 1 2 111.0719579 -0.0010044 6 TORSION 4 1 2 3 120.6886816 -0.0012249 7 STRETCH 5 1 1.0858645 0.0000610 8 BEND 5 1 2 110.7414860 -0.0006904 9 TORSION 5 1 2 3 -119.1390878 -0.0000113 10 STRETCH 6 2 1.0855210 0.0000443 11 BEND 6 2 1 111.2987400 0.0006962 12 TORSION 6 2 1 3 142.5039979 0.0003291 13 STRETCH 7 2 1.0845199 -0.0009553 14 BEND 7 2 1 111.3258028 0.0013240 15 TORSION 7 2 1 3 21.4285680 -0.0054563 16 STRETCH 8 2 1.0854499 -0.0004775 17 BEND 8 2 1 110.8521682 0.0009509 18 TORSION 8 2 1 3 -97.8342928 -0.0011469 MAXIMUM GRADIENT = 0.0013240 RMS GRADIENT = 0.0007054 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001490842 PREDICTED ENERGY CHANGE WAS -0.0001589277 RATIO= 0.938 GDIIS STEP HAS LENGTH = 0.012240 RADIUS OF STEP TAKEN= 0.01224 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001548 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000003 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.76% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7721022202 0.0015597223 0.0036642844 C 6.0 0.7724409502 -0.0020266778 -0.0038593402 H 1.0 -1.1564244867 0.4842436588 0.8969007001 H 1.0 -1.1678160407 0.5179418218 -0.8650160957 H 1.0 -1.1617013965 -1.0119519156 -0.0070649495 H 1.0 1.1607613623 -0.9253706797 -0.4220731272 H 1.0 1.1668806895 0.1199161656 1.0001349668 H 1.0 1.1542666721 0.8207809856 -0.6005589283 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9188061 1.5445657 2 STRETCH 3 1 2.0515139 1.0856144 3 BEND 3 1 2 1.9380447 111.0417832 4 STRETCH 4 1 2.0508931 1.0852859 5 BEND 4 1 2 1.9410133 111.2118722 6 TORSION 4 1 2 3 2.1114867 120.9792760 7 STRETCH 5 1 2.0519924 1.0858676 8 BEND 5 1 2 1.9353904 110.8897027 9 TORSION 5 1 2 3 -2.0787664 -119.1045432 10 STRETCH 6 2 2.0512537 1.0854767 11 BEND 6 2 1 1.9407674 111.1977808 12 TORSION 6 2 1 3 2.4902742 142.6822023 13 STRETCH 7 2 2.0514257 1.0855677 14 BEND 7 2 1 1.9375401 111.0128722 15 TORSION 7 2 1 3 0.3739991 21.4285680 16 STRETCH 8 2 2.0517707 1.0857503 17 BEND 8 2 1 1.9311254 110.6453331 18 TORSION 8 2 1 3 -1.7007095 -97.4434737 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5445657 H 1 1.0856144 2 111.0417832 H 1 1.0852859 2 111.2118722 3 120.9792760 0 H 1 1.0858676 2 110.8897027 3 -119.1045432 0 H 2 1.0854767 1 111.1977808 3 142.6822023 0 H 2 1.0855677 1 111.0128722 3 21.4285680 0 H 2 1.0857503 1 110.6453331 3 -97.4434737 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5445657 * 1.0856144 * 1.0852859 * 2 C 1.5445657 * 0.0000000 2.1836550 * 2.1855332 * 3 H 1.0856144 * 2.1836550 * 0.0000000 1.7622758 * 4 H 1.0852859 * 2.1855332 * 1.7622758 * 0.0000000 5 H 1.0858676 * 2.1819409 * 1.7480798 * 1.7540503 * 6 H 2.1855008 * 1.0854767 * 3.0159666 2.7751797 * 7 H 2.1832583 * 1.0855677 * 2.3539624 * 3.0146346 8 H 2.1787855 * 1.0857503 * 2.7739748 * 2.3566326 * H H H H 1 C 1.0858676 * 2.1855008 * 2.1832583 * 2.1787855 * 2 C 2.1819409 * 1.0854767 * 1.0855677 * 1.0857503 * 3 H 1.7480798 * 3.0159666 2.3539624 * 2.7739748 * 4 H 1.7540503 * 2.7751797 * 3.0146346 2.3566326 * 5 H 0.0000000 2.3608391 * 2.7781057 * 3.0124497 6 H 2.3608391 * 0.0000000 1.7650320 * 1.7552621 * 7 H 2.7781057 * 1.7650320 * 0.0000000 1.7474529 * 8 H 3.0124497 1.7552621 * 1.7474529 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.72% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07893343E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.48% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302949616 -78.302949616 0.001080437 0.000631621 0.000000000 1.000000000 2 1 0 -78.302954138 -0.000004522 0.000488382 0.000208245 0.000000000 1.000000000 3 2 0 -78.302954579 -0.000000441 0.000020575 0.000019974 0.000000000 1.000000000 4 3 0 -78.302954581 -0.000000002 0.000008125 0.000003431 0.000000000 1.000000000 5 4 0 -78.302954581 0.000000000 0.000000545 0.000000312 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3029545810 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 770.04%, TOTAL = 91.02% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.72% NSERCH= 6 ENERGY= -78.3029546 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0005034 0.0036232 -0.0016488 2 C 6.0 0.0003402 -0.0042343 0.0010406 3 H 1.0 -0.0000552 -0.0026502 0.0014397 4 H 1.0 0.0001013 -0.0000261 0.0000576 5 H 1.0 -0.0002841 0.0001826 -0.0002817 6 H 1.0 -0.0003050 -0.0001729 -0.0002996 7 H 1.0 -0.0001314 0.0034298 -0.0003377 8 H 1.0 -0.0001692 -0.0001520 0.0000297 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5445657 -0.0002648 2 STRETCH 3 1 1.0856144 0.0000258 3 BEND 3 1 2 111.0417832 0.0001029 4 STRETCH 4 1 1.0852859 -0.0000955 5 BEND 4 1 2 111.2118722 -0.0001464 6 TORSION 4 1 2 3 120.9792760 -0.0000140 7 STRETCH 5 1 1.0858676 -0.0000657 8 BEND 5 1 2 110.8897027 0.0006734 9 TORSION 5 1 2 3 -119.1045432 -0.0005469 10 STRETCH 6 2 1.0854767 0.0001534 11 BEND 6 2 1 111.1977808 -0.0007890 12 TORSION 6 2 1 3 142.6822023 0.0003882 13 STRETCH 7 2 1.0855677 0.0000252 14 BEND 7 2 1 111.0128722 -0.0003225 15 TORSION 7 2 1 3 21.4285680 -0.0065976 16 STRETCH 8 2 1.0857503 -0.0001910 17 BEND 8 2 1 110.6453331 -0.0002229 18 TORSION 8 2 1 3 -97.4434737 -0.0001263 MAXIMUM GRADIENT = 0.0007890 RMS GRADIENT = 0.0003225 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000134130 PREDICTED ENERGY CHANGE WAS -0.0000157683 RATIO= 0.851 GDIIS STEP HAS LENGTH = 0.004457 RADIUS OF STEP TAKEN= 0.00446 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000189 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.67% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7724164559 0.0018051942 0.0035581330 C 6.0 0.7724676877 -0.0022177111 -0.0040488293 H 1.0 -1.1565291006 0.4840995805 0.8971186029 H 1.0 -1.1690622893 0.5180532127 -0.8649192739 H 1.0 -1.1601439649 -1.0125437996 -0.0057143232 H 1.0 1.1628608061 -0.9249740862 -0.4211038941 H 1.0 1.1669098739 0.1190691378 1.0002693870 H 1.0 1.1553546669 0.8212077994 -0.5998077921 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9194532 1.5449081 2 STRETCH 3 1 2.0515505 1.0856338 3 BEND 3 1 2 1.9380122 111.0399170 4 STRETCH 4 1 2.0511085 1.0853999 5 BEND 4 1 2 1.9419926 111.2679827 6 TORSION 4 1 2 3 2.1121837 121.0192099 7 STRETCH 5 1 2.0521786 1.0859662 8 BEND 5 1 2 1.9332342 110.7661607 9 TORSION 5 1 2 3 -2.0767553 -118.9893165 10 STRETCH 6 2 2.0508718 1.0852746 11 BEND 6 2 1 1.9431608 111.3349143 12 TORSION 6 2 1 3 2.4889118 142.6041443 13 STRETCH 7 2 2.0518547 1.0857947 14 BEND 7 2 1 1.9373757 111.0034507 15 TORSION 7 2 1 3 0.3739991 21.4285680 16 STRETCH 8 2 2.0523859 1.0860758 17 BEND 8 2 1 1.9318529 110.6870195 18 TORSION 8 2 1 3 -1.7000949 -97.4082639 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5449081 H 1 1.0856338 2 111.0399170 H 1 1.0853999 2 111.2679827 3 121.0192099 0 H 1 1.0859662 2 110.7661607 3 -118.9893165 0 H 2 1.0852746 1 111.3349143 3 142.6041443 0 H 2 1.0857947 1 111.0034507 3 21.4285680 0 H 2 1.0860758 1 110.6870195 3 -97.4082639 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5449081 * 1.0856338 * 1.0853999 * 2 C 1.5449081 * 0.0000000 2.1839496 * 2.1866226 * 3 H 1.0856338 * 2.1839496 * 0.0000000 1.7624095 * 4 H 1.0853999 * 2.1866226 * 1.7624095 * 0.0000000 5 H 1.0859662 * 2.1807681 * 1.7478735 * 1.7552891 * 6 H 2.1873627 * 1.0852746 * 3.0170795 2.7779786 * 7 H 2.1836142 * 1.0857947 * 2.3541996 * 3.0157724 8 H 2.1798561 * 1.0860758 * 2.7747499 * 2.3590466 * H H H H 1 C 1.0859662 * 2.1873627 * 2.1836142 * 2.1798561 * 2 C 2.1807681 * 1.0852746 * 1.0857947 * 1.0860758 * 3 H 1.7478735 * 3.0170795 2.3541996 * 2.7747499 * 4 H 1.7552891 * 2.7779786 * 3.0157724 2.3590466 * 5 H 0.0000000 2.3614758 * 2.7762800 * 3.0128269 6 H 2.3614758 * 0.0000000 1.7636169 * 1.7553184 * 7 H 2.7762800 * 1.7636169 * 0.0000000 1.7473921 * 8 H 3.0128269 1.7553184 * 1.7473921 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.63% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07862645E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.39% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302957289 -78.302957289 0.000313700 0.000137141 0.000000000 1.000000000 2 1 0 -78.302957755 -0.000000466 0.000145235 0.000047653 0.000000000 1.000000000 3 2 0 -78.302957802 -0.000000046 0.000007602 0.000004093 0.000000000 1.000000000 4 3 0 -78.302957802 0.000000000 0.000002915 0.000000993 0.000000000 1.000000000 5 4 0 -78.302957802 0.000000000 0.000000171 0.000000082 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3029578019 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 427.15%, TOTAL = 91.02% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.66% NSERCH= 7 ENERGY= -78.3029578 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000733 0.0040281 -0.0017553 2 C 6.0 0.0000234 -0.0049118 0.0006569 3 H 1.0 -0.0001175 -0.0027002 0.0014519 4 H 1.0 0.0000201 0.0001424 0.0000288 5 H 1.0 -0.0000550 0.0000091 -0.0000990 6 H 1.0 -0.0000177 0.0000432 -0.0000034 7 H 1.0 0.0000589 0.0033171 -0.0002257 8 H 1.0 0.0000145 0.0000720 -0.0000541 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5449081 0.0000811 2 STRETCH 3 1 1.0856338 0.0000370 3 BEND 3 1 2 111.0399170 0.0002292 4 STRETCH 4 1 1.0853999 0.0000373 5 BEND 4 1 2 111.2679827 -0.0000730 6 TORSION 4 1 2 3 121.0192099 -0.0002625 7 STRETCH 5 1 1.0859662 0.0000120 8 BEND 5 1 2 110.7661607 0.0001103 9 TORSION 5 1 2 3 -118.9893165 -0.0001906 10 STRETCH 6 2 1.0852746 -0.0000418 11 BEND 6 2 1 111.3349143 -0.0000056 12 TORSION 6 2 1 3 142.6041443 0.0000400 13 STRETCH 7 2 1.0857947 0.0001831 14 BEND 7 2 1 111.0034507 -0.0000314 15 TORSION 7 2 1 3 21.4285680 -0.0063600 16 STRETCH 8 2 1.0860758 0.0000894 17 BEND 8 2 1 110.6870195 -0.0000373 18 TORSION 8 2 1 3 -97.4082639 -0.0000034 MAXIMUM GRADIENT = 0.0002625 RMS GRADIENT = 0.0001135 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000032209 PREDICTED ENERGY CHANGE WAS -0.0000028434 RATIO= 1.133 GDIIS STEP HAS LENGTH = 0.002704 RADIUS OF STEP TAKEN= 0.00270 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000058 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.61% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7724367347 0.0019455585 0.0034573453 C 6.0 0.7723747542 -0.0022213597 -0.0040634779 H 1.0 -1.1554566391 0.4839487824 0.8975784873 H 1.0 -1.1696678383 0.5172323967 -0.8652605053 H 1.0 -1.1593055607 -1.0127322088 -0.0051076832 H 1.0 1.1630068853 -0.9249526960 -0.4210473717 H 1.0 1.1664226307 0.1184564954 1.0002383891 H 1.0 1.1557385141 0.8213312255 -0.5991841296 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9193158 1.5448354 2 STRETCH 3 1 2.0514489 1.0855800 3 BEND 3 1 2 1.9369503 110.9790790 4 STRETCH 4 1 2.0510135 1.0853496 5 BEND 4 1 2 1.9426810 111.3074243 6 TORSION 4 1 2 3 2.1137030 121.1062620 7 STRETCH 5 1 2.0521693 1.0859612 8 BEND 5 1 2 1.9323002 110.7126482 9 TORSION 5 1 2 3 -2.0754727 -118.9158256 10 STRETCH 6 2 2.0509425 1.0853120 11 BEND 6 2 1 1.9434457 111.3512371 12 TORSION 6 2 1 3 2.4883346 142.5710711 13 STRETCH 7 2 2.0514273 1.0855686 14 BEND 7 2 1 1.9371122 110.9883530 15 TORSION 7 2 1 3 0.3739991 21.4285680 16 STRETCH 8 2 2.0522245 1.0859904 17 BEND 8 2 1 1.9322403 110.7092161 18 TORSION 8 2 1 3 -1.7000629 -97.4064319 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5448354 H 1 1.0855800 2 110.9790790 H 1 1.0853496 2 111.3074243 3 121.1062620 0 H 1 1.0859612 2 110.7126482 3 -118.9158256 0 H 2 1.0853120 1 111.3512371 3 142.5710711 0 H 2 1.0855686 1 110.9883530 3 21.4285680 0 H 2 1.0859904 1 110.7092161 3 -97.4064319 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5448354 * 1.0855800 * 1.0853496 * 2 C 1.5448354 * 0.0000000 2.1830835 * 2.1870121 * 3 H 1.0855800 * 2.1830835 * 0.0000000 1.7632104 * 4 H 1.0853496 * 2.1870121 * 1.7632104 * 0.0000000 5 H 1.0859612 * 2.1800280 * 1.7478304 * 1.7552099 * 6 H 2.1875298 * 1.0853120 * 3.0164633 2.7782359 * 7 H 2.1831910 * 1.0855686 * 2.3527106 * 3.0160284 8 H 2.1800067 * 1.0859904 * 2.7741212 * 2.3602516 * H H H H 1 C 1.0859612 * 2.1875298 * 2.1831910 * 2.1800067 * 2 C 2.1800280 * 1.0853120 * 1.0855686 * 1.0859904 * 3 H 1.7478304 * 3.0164633 2.3527106 * 2.7741212 * 4 H 1.7552099 * 2.7782359 * 3.0160284 2.3602516 * 5 H 0.0000000 2.3608994 * 2.7747649 * 3.0126640 6 H 2.3608994 * 0.0000000 1.7631698 * 1.7553612 * 7 H 2.7747649 * 1.7631698 * 0.0000000 1.7470831 * 8 H 3.0126640 1.7553612 * 1.7470831 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.57% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07875635E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 303.54%, TOTAL = 91.13% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302958186 -78.302958186 0.000249134 0.000114638 0.000000000 1.000000000 2 1 0 -78.302958400 -0.000000214 0.000116084 0.000040305 0.000000000 1.000000000 3 2 0 -78.302958424 -0.000000024 0.000005377 0.000002565 0.000000000 1.000000000 4 3 0 -78.302958424 0.000000000 0.000002096 0.000000585 0.000000000 1.000000000 5 4 0 -78.302958424 0.000000000 0.000000086 0.000000042 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3029584244 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.96% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.88% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.60% NSERCH= 8 ENERGY= -78.3029584 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001115 0.0043143 -0.0018754 2 C 6.0 -0.0000355 -0.0048260 0.0008200 3 H 1.0 0.0000574 -0.0027938 0.0015349 4 H 1.0 0.0000207 0.0000282 -0.0000117 5 H 1.0 0.0000362 -0.0000094 -0.0001014 6 H 1.0 0.0000299 0.0000018 0.0000408 7 H 1.0 -0.0000043 0.0032653 -0.0004186 8 H 1.0 0.0000071 0.0000195 0.0000114 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5448354 -0.0000009 2 STRETCH 3 1 1.0855800 0.0000035 3 BEND 3 1 2 110.9790790 -0.0001290 4 STRETCH 4 1 1.0853496 0.0000152 5 BEND 4 1 2 111.3074243 -0.0000578 6 TORSION 4 1 2 3 121.1062620 -0.0000352 7 STRETCH 5 1 1.0859612 -0.0000034 8 BEND 5 1 2 110.7126482 -0.0000780 9 TORSION 5 1 2 3 -118.9158256 -0.0001941 10 STRETCH 6 2 1.0853120 -0.0000065 11 BEND 6 2 1 111.3512371 0.0000706 12 TORSION 6 2 1 3 142.5710711 -0.0000697 13 STRETCH 7 2 1.0855686 -0.0000259 14 BEND 7 2 1 110.9883530 -0.0000041 15 TORSION 7 2 1 3 21.4285680 -0.0063050 16 STRETCH 8 2 1.0859904 0.0000110 17 BEND 8 2 1 110.7092161 0.0000068 18 TORSION 8 2 1 3 -97.4064319 0.0000398 MAXIMUM GRADIENT = 0.0001941 RMS GRADIENT = 0.0000656 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006225 PREDICTED ENERGY CHANGE WAS -0.0000005929 RATIO= 1.050 GDIIS STEP HAS LENGTH = 0.001494 RADIUS OF STEP TAKEN= 0.00149 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000021 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.55% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7724052146 0.0020040476 0.0033833219 C 6.0 0.7723955258 -0.0022275382 -0.0040504242 H 1.0 -1.1557245759 0.4837163794 0.8975064822 H 1.0 -1.1700529343 0.5168821854 -0.8653445911 H 1.0 -1.1593095950 -1.0126778287 -0.0042593830 H 1.0 1.1628938733 -0.9248718103 -0.4213953632 H 1.0 1.1664123004 0.1181493468 1.0002657250 H 1.0 1.1558962934 0.8214628700 -0.5988297276 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9192951 1.5448244 2 STRETCH 3 1 2.0514078 1.0855583 3 BEND 3 1 2 1.9372230 110.9947003 4 STRETCH 4 1 2.0509505 1.0853163 5 BEND 4 1 2 1.9431737 111.3356542 6 TORSION 4 1 2 3 2.1143391 121.1427051 7 STRETCH 5 1 2.0521875 1.0859709 8 BEND 5 1 2 1.9322949 110.7123451 9 TORSION 5 1 2 3 -2.0742654 -118.8466530 10 STRETCH 6 2 2.0509738 1.0853286 11 BEND 6 2 1 1.9433239 111.3442590 12 TORSION 6 2 1 3 2.4884448 142.5773869 13 STRETCH 7 2 2.0513678 1.0855371 14 BEND 7 2 1 1.9371443 110.9901913 15 TORSION 7 2 1 3 0.3739991 21.4285680 16 STRETCH 8 2 2.0521600 1.0859563 17 BEND 8 2 1 1.9323182 110.7136774 18 TORSION 8 2 1 3 -1.6999962 -97.4026099 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5448244 H 1 1.0855583 2 110.9947003 H 1 1.0853163 2 111.3356542 3 121.1427051 0 H 1 1.0859709 2 110.7123451 3 -118.8466530 0 H 2 1.0853286 1 111.3442590 3 142.5773869 0 H 2 1.0855371 1 110.9901913 3 21.4285680 0 H 2 1.0859563 1 110.7136774 3 -97.4026099 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5448244 * 1.0855583 * 1.0853163 * 2 C 1.5448244 * 0.0000000 2.1832530 * 2.1873291 * 3 H 1.0855583 * 2.1832530 * 0.0000000 1.7632213 * 4 H 1.0853163 * 2.1873291 * 1.7632213 * 0.0000000 5 H 1.0859709 * 2.1800217 * 1.7471091 * 1.7553168 * 6 H 2.1874456 * 1.0853286 * 3.0165567 2.7781984 * 7 H 2.1831806 * 1.0855371 * 2.3529807 * 3.0163819 8 H 2.1800275 * 1.0859563 * 2.7742901 * 2.3608980 * H H H H 1 C 1.0859709 * 2.1874456 * 2.1831806 * 2.1800275 * 2 C 2.1800217 * 1.0853286 * 1.0855371 * 1.0859563 * 3 H 1.7471091 * 3.0165567 2.3529807 * 2.7742901 * 4 H 1.7553168 * 2.7781984 * 3.0163819 2.3608980 * 5 H 0.0000000 2.3610043 * 2.7743149 * 3.0129328 6 H 2.3610043 * 0.0000000 1.7632430 * 1.7553395 * 7 H 2.7743149 * 1.7632430 * 0.0000000 1.7469593 * 8 H 3.0129328 1.7553395 * 1.7469593 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.51% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07875779E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 313.05%, TOTAL = 91.07% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302958514 -78.302958514 0.000176262 0.000079881 0.000000000 1.000000000 2 1 0 -78.302958580 -0.000000067 0.000079990 0.000026579 0.000000000 1.000000000 3 2 0 -78.302958588 -0.000000007 0.000002150 0.000001034 0.000000000 1.000000000 4 3 0 -78.302958588 0.000000000 0.000000794 0.000000233 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3029585877 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.86% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.58% NSERCH= 9 ENERGY= -78.3029586 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000177 0.0044399 -0.0020383 2 C 6.0 0.0000019 -0.0048211 0.0008609 3 H 1.0 -0.0000001 -0.0029128 0.0015317 4 H 1.0 -0.0000063 0.0000189 0.0000209 5 H 1.0 -0.0000040 0.0000113 0.0000097 6 H 1.0 0.0000237 -0.0000116 0.0000232 7 H 1.0 -0.0000063 0.0032817 -0.0004492 8 H 1.0 0.0000088 -0.0000062 0.0000411 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5448244 0.0000301 2 STRETCH 3 1 1.0855583 -0.0000309 3 BEND 3 1 2 110.9947003 0.0000232 4 STRETCH 4 1 1.0853163 -0.0000055 5 BEND 4 1 2 111.3356542 0.0000187 6 TORSION 4 1 2 3 121.1427051 -0.0000513 7 STRETCH 5 1 1.0859709 -0.0000092 8 BEND 5 1 2 110.7123451 0.0000160 9 TORSION 5 1 2 3 -118.8466530 0.0000183 10 STRETCH 6 2 1.0853286 0.0000095 11 BEND 6 2 1 111.3442590 0.0000444 12 TORSION 6 2 1 3 142.5773869 -0.0000497 13 STRETCH 7 2 1.0855371 -0.0000539 14 BEND 7 2 1 110.9901913 0.0000137 15 TORSION 7 2 1 3 21.4285680 -0.0063431 16 STRETCH 8 2 1.0859563 -0.0000241 17 BEND 8 2 1 110.7136774 0.0000375 18 TORSION 8 2 1 3 -97.4026099 0.0000571 MAXIMUM GRADIENT = 0.0000571 RMS GRADIENT = 0.0000325 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7724052146 0.0020040476 0.0033833219 C 6.0 0.7723955258 -0.0022275382 -0.0040504242 H 1.0 -1.1557245759 0.4837163794 0.8975064822 H 1.0 -1.1700529343 0.5168821854 -0.8653445911 H 1.0 -1.1593095950 -1.0126778287 -0.0042593830 H 1.0 1.1628938733 -0.9248718103 -0.4213953632 H 1.0 1.1664123004 0.1181493468 1.0002657250 H 1.0 1.1558962934 0.8214628700 -0.5988297276 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9192951 1.5448244 2 STRETCH 3 1 2.0514078 1.0855583 3 BEND 3 1 2 1.9372230 110.9947003 4 STRETCH 4 1 2.0509505 1.0853163 5 BEND 4 1 2 1.9431737 111.3356542 6 TORSION 4 1 2 3 2.1143391 121.1427051 7 STRETCH 5 1 2.0521875 1.0859709 8 BEND 5 1 2 1.9322949 110.7123451 9 TORSION 5 1 2 3 -2.0742654 -118.8466530 10 STRETCH 6 2 2.0509738 1.0853286 11 BEND 6 2 1 1.9433239 111.3442590 12 TORSION 6 2 1 3 2.4884448 142.5773869 13 STRETCH 7 2 2.0513678 1.0855371 14 BEND 7 2 1 1.9371443 110.9901913 15 TORSION 7 2 1 3 0.3739991 21.4285680 16 STRETCH 8 2 2.0521600 1.0859563 17 BEND 8 2 1 1.9323182 110.7136774 18 TORSION 8 2 1 3 -1.6999962 -97.4026099 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5448244 H 1 1.0855583 2 110.9947003 H 1 1.0853163 2 111.3356542 3 121.1427051 0 H 1 1.0859709 2 110.7123451 3 -118.8466530 0 H 2 1.0853286 1 111.3442590 3 142.5773869 0 H 2 1.0855371 1 110.9901913 3 21.4285680 0 H 2 1.0859563 1 110.7136774 3 -97.4026099 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5448244 * 1.0855583 * 1.0853163 * 2 C 1.5448244 * 0.0000000 2.1832530 * 2.1873291 * 3 H 1.0855583 * 2.1832530 * 0.0000000 1.7632213 * 4 H 1.0853163 * 2.1873291 * 1.7632213 * 0.0000000 5 H 1.0859709 * 2.1800217 * 1.7471091 * 1.7553168 * 6 H 2.1874456 * 1.0853286 * 3.0165567 2.7781984 * 7 H 2.1831806 * 1.0855371 * 2.3529807 * 3.0163819 8 H 2.1800275 * 1.0859563 * 2.7742901 * 2.3608980 * H H H H 1 C 1.0859709 * 2.1874456 * 2.1831806 * 2.1800275 * 2 C 2.1800217 * 1.0853286 * 1.0855371 * 1.0859563 * 3 H 1.7471091 * 3.0165567 2.3529807 * 2.7742901 * 4 H 1.7553168 * 2.7781984 * 3.0163819 2.3608980 * 5 H 0.0000000 2.3610043 * 2.7743149 * 3.0129328 6 H 2.3610043 * 0.0000000 1.7632430 * 1.7553395 * 7 H 2.7743149 * 1.7632430 * 0.0000000 1.7469593 * 8 H 3.0129328 1.7553395 * 1.7469593 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1849560915 ELECTRONIC ENERGY = -120.4879146792 TOTAL ENERGY = -78.3029585877 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0346 -11.0343 -0.9787 -0.8133 -0.5716 A A A A A 1 C 1 S -0.704869 0.697948 0.165358 0.145597 0.000220 2 C 1 S -0.030785 0.022595 -0.454995 -0.436996 -0.000827 3 C 1 X -0.002538 -0.003359 -0.056120 0.148056 0.002578 4 C 1 Y 0.000061 -0.000044 0.001013 0.001419 0.118534 5 C 1 Z -0.000021 0.000046 -0.000347 -0.001655 0.381467 6 C 2 S 0.697221 0.705588 0.165361 -0.145594 0.000235 7 C 2 S 0.030538 0.022930 -0.455000 0.436985 -0.000882 8 C 2 X -0.002574 0.003332 0.056110 0.148074 0.001703 9 C 2 Y 0.000071 0.000053 -0.001229 0.001654 0.126273 10 C 2 Z 0.000009 -0.000021 -0.000289 -0.000972 0.379072 11 H 3 S 0.005069 -0.004872 -0.112452 -0.168823 0.307497 12 H 4 S 0.005061 -0.004867 -0.112237 -0.168776 -0.209153 13 H 5 S 0.005067 -0.004882 -0.112416 -0.168988 -0.098359 14 H 6 S -0.005008 -0.004922 -0.112232 0.168770 -0.211241 15 H 7 S -0.005016 -0.004927 -0.112459 0.168828 0.307003 16 H 8 S -0.005014 -0.004937 -0.112422 0.168991 -0.095779 6 7 8 9 10 -0.5703 -0.4712 -0.4598 -0.4583 0.6394 A A A A A 1 C 1 S -0.000796 -0.022316 -0.000025 -0.001618 -0.008814 2 C 1 S 0.002693 0.094731 0.000043 0.006743 0.051652 3 C 1 X -0.001614 0.539543 -0.003210 0.022226 0.042881 4 C 1 Y 0.378538 -0.016251 -0.136245 0.389553 0.668101 5 C 1 Z -0.129358 0.001069 -0.385551 -0.123707 -0.256622 6 C 2 S 0.000802 -0.022322 0.000086 -0.001622 0.008853 7 C 2 S -0.002720 0.094756 -0.000304 0.006760 -0.051893 8 C 2 X -0.001534 -0.539548 0.002269 -0.022187 0.043159 9 C 2 Y 0.382829 0.015810 0.115379 -0.388255 0.692182 10 C 2 Z -0.115700 -0.002372 0.392162 0.128238 -0.182905 11 H 3 S 0.053967 -0.147194 -0.382547 0.072494 -0.120487 12 H 4 S 0.241253 -0.156053 0.251372 0.283884 -0.556734 13 H 5 S -0.295284 -0.127398 0.131340 -0.375768 0.655812 14 H 6 S -0.239413 -0.156436 -0.254471 0.280901 0.552407 15 H 7 S -0.056648 -0.146623 0.381897 0.077011 0.127863 16 H 8 S 0.296128 -0.127573 -0.126717 -0.377297 -0.658481 11 12 13 14 15 0.6402 0.6816 0.7363 0.7869 0.8043 A A A A A 1 C 1 S -0.000197 0.102713 0.149431 0.174965 0.003978 2 C 1 S 0.001182 -0.590899 -0.968307 -1.118304 -0.025826 3 C 1 X 0.005157 -0.970429 0.443691 0.241238 0.009019 4 C 1 Y 0.283187 0.037299 -0.018532 0.029333 0.789624 5 C 1 Z 0.660684 -0.004881 0.004146 0.021983 -0.321753 6 C 2 S 0.000057 -0.102761 0.149319 -0.175019 0.004325 7 C 2 S -0.000293 0.591208 -0.967620 1.118667 -0.028062 8 C 2 X 0.003951 -0.970298 -0.443928 0.241096 -0.010033 9 C 2 Y 0.156371 0.036486 0.018825 0.008665 -0.828176 10 C 2 Z 0.701321 -0.006713 -0.002479 -0.036629 0.201536 11 H 3 S -0.704973 -0.053200 0.523047 0.518049 -0.056074 12 H 4 S 0.427906 -0.072522 0.538428 0.553462 -0.551935 13 H 5 S 0.275842 -0.008687 0.502532 0.569583 0.652533 14 H 6 S 0.433686 0.072752 0.538205 -0.554861 -0.545937 15 H 7 S -0.703618 0.052252 0.522599 -0.518624 -0.062928 16 H 8 S 0.269218 0.008917 0.502538 -0.568182 0.656561 16 0.8073 A 1 C 1 S 0.007025 2 C 1 S -0.045024 3 C 1 X 0.000957 4 C 1 Y -0.291310 5 C 1 Z -0.802869 6 C 2 S -0.007118 7 C 2 S 0.045637 8 C 2 X 0.010380 9 C 2 Y 0.233960 10 C 2 Z 0.821745 11 H 3 S 0.712897 12 H 4 S -0.412100 13 H 5 S -0.237380 14 H 6 S 0.418158 15 H 7 S -0.712401 16 H 8 S 0.229793 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1913919493 TWO ELECTRON ENERGY = 67.7034772701 NUCLEAR REPULSION ENERGY = 42.1849560915 ------------------ TOTAL ENERGY = -78.3029585877 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7034772701 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8673590833 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1849560915 ------------------ TOTAL POTENTIAL ENERGY = -155.9789257216 TOTAL KINETIC ENERGY = 77.6759671340 VIRIAL RATIO (V/T) = 2.0080718847 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.012310 0.990668 0.719401 0.577616 0.557189 2 0.990466 1.012512 0.719415 0.577611 0.557416 3 -0.000468 -0.000524 0.093661 0.140686 0.282972 4 -0.000468 -0.000524 0.093153 0.140531 0.130502 5 -0.000467 -0.000525 0.093772 0.141166 0.029113 6 -0.000457 -0.000535 0.093141 0.140523 0.133125 7 -0.000458 -0.000535 0.093674 0.140695 0.282072 8 -0.000457 -0.000536 0.093782 0.141171 0.027610 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.557940 0.835971 0.462621 0.462785 2 0.557677 0.835962 0.462290 0.463162 3 0.008501 0.057030 0.346799 0.012418 4 0.173826 0.063769 0.150241 0.189722 5 0.259999 0.043239 0.040649 0.334720 6 0.171190 0.064072 0.153945 0.185745 7 0.009376 0.056605 0.345635 0.014013 8 0.261491 0.043352 0.037819 0.337435 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98531 2 C 1 S 1.18217 1.01184 3 C 1 X 0.96250 0.99838 4 C 1 Y 1.02077 1.04607 5 C 1 Z 1.01905 1.04404 6 C 2 S 1.99201 1.98531 7 C 2 S 1.18217 1.01183 8 C 2 X 0.96250 0.99838 9 C 2 Y 1.01964 1.04473 10 C 2 Z 1.02018 1.04539 11 H 3 S 0.94108 0.97137 12 H 4 S 0.94075 0.97114 13 H 5 S 0.94167 0.97184 14 H 6 S 0.94075 0.97114 15 H 7 S 0.94108 0.97137 16 H 8 S 0.94167 0.97185 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7218086 2 0.3596953 4.7218189 3 0.3852424 -0.0201744 0.6238534 4 0.3857050 -0.0200463 -0.0217963 0.6224215 5 0.3846008 -0.0203320 -0.0226809 -0.0222438 0.6255855 6 -0.0200402 0.3857078 0.0016572 0.0006185 -0.0055629 7 -0.0201785 0.3852399 -0.0056393 0.0016579 0.0006129 8 -0.0203311 0.3846020 0.0006129 -0.0055647 0.0016861 6 7 8 6 0.6224061 7 -0.0217939 0.6238671 8 -0.0222432 -0.0226889 0.6255941 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176502 -0.176502 6.085640 -0.085640 2 C 6.176511 -0.176511 6.085648 -0.085648 3 H 0.941075 0.058925 0.971368 0.028632 4 H 0.940752 0.059248 0.971143 0.028857 5 H 0.941666 0.058334 0.971844 0.028156 6 H 0.940749 0.059251 0.971140 0.028860 7 H 0.941077 0.058923 0.971371 0.028629 8 H 0.941667 0.058333 0.971846 0.028154 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.545 1.005 1 3 1.086 0.985 1 4 1.085 0.985 1 5 1.086 0.985 2 6 1.085 0.985 2 7 1.086 0.985 2 8 1.086 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.996 0.996 0.000 5 H 0.997 0.997 0.000 6 H 0.996 0.996 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000015 0.000905 0.002751 0.002897 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 618.35%, TOTAL = 91.25% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.23% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3029585877 -1.769452039E-05 4.439915826E-03-2.038257475E-03 1.882276475E-06-4.821112058E-03 8.608597048E-04-9.121434691E-08-2.912836043E-03 1.531726604E-03-6.344683301E-06 1.886198600E-05 2.092379144E-05-3.973596335E-06 1.129463612E-05 9.657882202E-06 2.370839579E-05-1.161967470E-05 2.322831778E-05-6.250045602E-06 3.281731186E-03 -4.491940220E-04 8.763388515E-06-6.235858734E-06 4.105519660E-05 1.514441003E-05 9.054531107E-04 2.751497871E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.20% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -38.57818 COORD 2= 0.00000 HAS ENERGY VALUE -78.3029585877 C -0.7724052146 0.0020040476 0.0033833219 C 0.7723955258 -0.0022275382 -0.0040504242 H -1.1557245759 0.4837163794 0.8975064822 H -1.1700529343 0.5168821854 -0.8653445911 H -1.1593095950 -1.0126778287 -0.0042593830 H 1.1628938733 -0.9248718103 -0.4213953632 H 1.1664123004 0.1181493468 1.0002657250 H 1.1558962934 0.8214628700 -0.5988297276 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.05486731 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00167270 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000722 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.4274275 24.4897920 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7661143723 0.0009729306 -0.0002561828 C 6.0 0.7648785515 -0.0435091060 -0.0000507288 H 1.0 -1.1449813826 0.7066378704 0.7745697118 H 1.0 -1.1555372055 0.3364287155 -0.9890635784 H 1.0 -1.1948014949 -1.0051838133 0.2134589718 H 1.0 1.1437354582 -0.7495203595 -0.7745660223 H 1.0 1.1727336577 0.2554609961 0.9930212136 H 1.0 1.1935656741 0.9626476378 -0.2137658834 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.4274275 24.4897920 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 24.4897920 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.10% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04811294E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.83% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.226090587 -78.226090587 0.081201020 0.053446381 0.000000000 1.000000000 2 1 0 -78.248393958 -0.022303371 0.043609771 0.019231216 0.000000000 1.000000000 3 2 0 -78.251581361 -0.003187403 0.002037553 0.001259739 0.000000000 1.000000000 4 3 0 -78.251603857 -0.000022496 0.001208001 0.000442317 0.000000000 1.000000000 5 4 0 -78.251607006 -0.000003150 0.000126764 0.000067079 0.000000000 1.000000000 6 5 0 -78.251607069 -0.000000062 0.000056110 0.000019800 0.000000000 1.000000000 7 6 0 -78.251607076 -0.000000007 0.000003623 0.000002154 0.000000000 1.000000000 8 7 0 -78.251607076 0.000000000 0.000001434 0.000000725 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2516070759 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 204.77%, TOTAL = 91.26% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.18% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.90% NSERCH= 0 ENERGY= -78.2516071 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0269105 -0.0016110 -0.0006383 2 C 6.0 -0.0272335 -0.0920911 -0.0041923 3 H 1.0 -0.0078220 0.0150645 0.0168782 4 H 1.0 -0.0072603 0.0081859 -0.0202460 5 H 1.0 -0.0086257 -0.0209317 0.0039611 6 H 1.0 -0.0084818 -0.0038436 -0.0434382 7 H 1.0 0.0042650 0.0868913 -0.0096455 8 H 1.0 0.0282476 0.0083357 0.0573208 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0031806 2 STRETCH 3 1 1.1143870 0.0239339 3 BEND 3 1 2 110.9854990 -0.0007164 4 STRETCH 4 1 1.1144150 0.0229651 5 BEND 4 1 2 110.9869450 -0.0016407 6 TORSION 4 1 2 3 119.9932530 -0.0024993 7 STRETCH 5 1 1.1143600 0.0229772 8 BEND 5 1 2 110.9948120 -0.0004934 9 TORSION 5 1 2 3 -120.0061940 -0.0009298 10 STRETCH 6 2 1.1143870 0.0297417 11 BEND 6 2 1 110.9854990 -0.0429081 12 TORSION 6 2 1 3 179.9743770 0.0510406 13 STRETCH 7 2 1.1144150 0.0162765 14 BEND 7 2 1 110.9869450 -0.0092277 15 TORSION 7 2 1 3 24.4897920 -0.1688812 16 STRETCH 8 2 1.1143600 0.0073999 17 BEND 8 2 1 110.9948120 0.0571790 18 TORSION 8 2 1 3 -59.9938060 0.1139803 MAXIMUM GRADIENT = 0.1139803 RMS GRADIENT = 0.0362441 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.616989 TRIM/QA LAMBDA FOR NON-TS MODES = -0.26133820 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00982150 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003387 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.85% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7667811719 0.0068372875 0.0000075275 C 6.0 0.7666685731 -0.0444357024 0.0068492871 H 1.0 -1.1417555234 0.6569044372 0.7946233450 H 1.0 -1.1453018091 0.3862835133 -0.9535671906 H 1.0 -1.1939005675 -0.9883300568 0.1537339286 H 1.0 1.2246420823 -0.7438971635 -0.6890627394 H 1.0 1.1837991763 0.1913106367 0.9968550896 H 1.0 1.0738573363 0.9454066096 -0.3842252826 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8994483 1.5343220 2 STRETCH 3 1 2.0654347 1.0929810 3 BEND 3 1 2 1.9385428 111.0703219 4 STRETCH 4 1 2.0671238 1.0938748 5 BEND 4 1 2 1.9404783 111.1812187 6 TORSION 4 1 2 3 2.0991651 120.2732979 7 STRETCH 5 1 2.0670018 1.0938102 8 BEND 5 1 2 1.9382447 111.0532402 9 TORSION 5 1 2 3 -2.0926849 -119.9020144 10 STRETCH 6 2 2.0556187 1.0877866 11 BEND 6 2 1 2.0257379 116.0662345 12 TORSION 6 2 1 3 3.0413277 174.2552429 13 STRETCH 7 2 2.0784288 1.0998572 14 BEND 7 2 1 1.9561580 112.0795968 15 TORSION 7 2 1 3 0.4274275 24.4897920 16 STRETCH 8 2 2.0933288 1.1077419 17 BEND 8 2 1 1.8190569 104.2242824 18 TORSION 8 2 1 3 -1.2699953 -72.7653709 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5343220 H 1 1.0929810 2 111.0703219 H 1 1.0938748 2 111.1812187 3 120.2732979 0 H 1 1.0938102 2 111.0532402 3 -119.9020144 0 H 2 1.0877866 1 116.0662345 3 174.2552429 0 H 2 1.0998572 1 112.0795968 3 24.4897920 0 H 2 1.1077419 1 104.2242824 3 -72.7653709 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5343220 * 1.0929810 * 1.0938748 * 2 C 1.5343220 * 0.0000000 2.1804927 * 2.1825557 * 3 H 1.0929810 * 2.1804927 * 0.0000000 1.7690162 * 4 H 1.0938748 * 2.1825557 * 1.7690162 * 0.0000000 5 H 1.0938102 * 2.1809042 * 1.7664243 * 1.7657973 * 6 H 2.2370039 * 1.0877866 * 3.1246451 2.6389212 * 7 H 2.1982946 * 1.0998572 * 2.3803109 * 3.0441539 8 H 2.1015464 * 1.1077419 * 2.5262339 * 2.3582697 * H H H H 1 C 1.0938102 * 2.2370039 * 2.1982946 * 2.1015464 * 2 C 2.1809042 * 1.0877866 * 1.0998572 * 1.1077419 * 3 H 1.7664243 * 3.1246451 2.3803109 * 2.5262339 * 4 H 1.7657973 * 2.6389212 * 3.0441539 2.3582697 * 5 H 0.0000000 2.5728199 * 2.7849347 * 3.0284424 6 H 2.5728199 * 0.0000000 1.9283674 * 1.7231974 * 7 H 2.7849347 * 1.9283674 * 0.0000000 1.5773810 * 8 H 3.0284424 1.7231974 * 1.5773810 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.81% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07127406E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9098 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 294.61%, TOTAL = 91.34% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.281187024 -78.281187024 0.024710079 0.011345103 0.000000000 1.000000000 2 1 0 -78.283259364 -0.002072340 0.010913576 0.003684041 0.000000000 1.000000000 3 2 0 -78.283478164 -0.000218800 0.000591460 0.000218192 0.000000000 1.000000000 4 3 0 -78.283478864 -0.000000699 0.000118870 0.000057138 0.000000000 1.000000000 5 4 0 -78.283478908 -0.000000045 0.000016323 0.000008424 0.000000000 1.000000000 6 5 0 -78.283478909 -0.000000001 0.000002462 0.000001150 0.000000000 1.000000000 7 6 0 -78.283478909 0.000000000 0.000000576 0.000000231 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2834789093 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.12% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.04% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 200.15%, TOTAL = 91.46% NSERCH= 1 ENERGY= -78.2834789 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0125956 0.0175242 -0.0018884 2 C 6.0 -0.0132367 -0.0958867 0.0088933 3 H 1.0 -0.0041740 0.0029114 0.0049167 4 H 1.0 -0.0036105 0.0031798 -0.0053363 5 H 1.0 -0.0003238 -0.0060268 -0.0001743 6 H 1.0 -0.0005339 0.0137980 -0.0228541 7 H 1.0 0.0013477 0.0507032 0.0000611 8 H 1.0 0.0079355 0.0137969 0.0163819 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5343220 -0.0038860 2 STRETCH 3 1 1.0929810 0.0067381 3 BEND 3 1 2 111.0703219 0.0040384 4 STRETCH 4 1 1.0938748 0.0070042 5 BEND 4 1 2 111.1812187 0.0026775 6 TORSION 4 1 2 3 120.2732979 -0.0018141 7 STRETCH 5 1 1.0938102 0.0055853 8 BEND 5 1 2 111.0532402 -0.0041716 9 TORSION 5 1 2 3 -119.9020144 -0.0021042 10 STRETCH 6 2 1.0877866 0.0055238 11 BEND 6 2 1 116.0662345 -0.0080638 12 TORSION 6 2 1 3 174.2552429 0.0476922 13 STRETCH 7 2 1.0998572 0.0114340 14 BEND 7 2 1 112.0795968 -0.0104186 15 TORSION 7 2 1 3 24.4897920 -0.0946834 16 STRETCH 8 2 1.1077419 0.0087457 17 BEND 8 2 1 104.2242824 0.0116485 18 TORSION 8 2 1 3 -72.7653709 0.0412991 MAXIMUM GRADIENT = 0.0476922 RMS GRADIENT = 0.0161873 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0318718334 PREDICTED ENERGY CHANGE WAS -0.0347920212 RATIO= 0.916 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.351312 RADIUS OF STEP TAKEN= 0.35131 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00876623 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003434 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.40% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7732212474 0.0048960575 -0.0016897185 C 6.0 0.7694563732 -0.0260812088 0.0064865071 H 1.0 -1.1238384746 0.5833643647 0.8402973179 H 1.0 -1.1285351054 0.4420476345 -0.9231989426 H 1.0 -1.2130572817 -0.9819725606 0.0821492586 H 1.0 1.2483876558 -0.8271312464 -0.5352519678 H 1.0 1.2370703887 0.1256353438 0.9604755010 H 1.0 1.0248005304 0.9103045165 -0.4815856392 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9158668 1.5430103 2 STRETCH 3 1 2.0409919 1.0800464 3 BEND 3 1 2 1.9083537 109.3406115 4 STRETCH 4 1 2.0410168 1.0800596 5 BEND 4 1 2 1.9193639 109.9714536 6 TORSION 4 1 2 3 2.1091332 120.8444292 7 STRETCH 5 1 2.0478863 1.0836948 8 BEND 5 1 2 1.9682671 112.7733970 9 TORSION 5 1 2 3 -2.0796781 -119.1567755 10 STRETCH 6 2 2.0392736 1.0791371 11 BEND 6 2 1 2.0442426 117.1264712 12 TORSION 6 2 1 3 2.7685057 158.6236949 13 STRETCH 7 2 2.0280695 1.0732082 14 BEND 7 2 1 2.0236066 115.9441154 15 TORSION 7 2 1 3 0.4274275 24.4897920 16 STRETCH 8 2 2.0529709 1.0863854 17 BEND 8 2 1 1.7878004 102.4334166 18 TORSION 8 2 1 3 -1.4550544 -83.3684748 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5430103 H 1 1.0800464 2 109.3406115 H 1 1.0800596 2 109.9714536 3 120.8444292 0 H 1 1.0836948 2 112.7733970 3 -119.1567755 0 H 2 1.0791371 1 117.1264712 3 158.6236949 0 H 2 1.0732082 1 115.9441154 3 24.4897920 0 H 2 1.0863854 1 102.4334166 3 -83.3684748 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5430103 * 1.0800464 * 1.0800596 * 2 C 1.5430103 * 0.0000000 2.1566710 * 2.1646781 * 3 H 1.0800464 * 2.1566710 * 0.0000000 1.7691556 * 4 H 1.0800596 * 2.1646781 * 1.7691556 * 0.0000000 5 H 1.0836948 * 2.2022292 * 1.7415591 * 1.7451941 * 6 H 2.2503023 * 1.0791371 * 3.0836813 2.7223298 * 7 H 2.2319526 * 1.0732082 * 2.4078724 * 3.0404663 8 H 2.0695282 * 1.0863854 * 2.5437991 * 2.2474744 * H H H H 1 C 1.0836948 * 2.2503023 * 2.2319526 * 2.0695282 * 2 C 2.2022292 * 1.0791371 * 1.0732082 * 1.0863854 * 3 H 1.7415591 * 3.0836813 2.4078724 * 2.5437991 * 4 H 1.7451941 * 2.7223298 * 3.0404663 2.2474744 * 5 H 0.0000000 2.5424145 * 2.8286707 * 2.9843789 * 6 H 2.5424145 * 0.0000000 1.7734410 * 1.7525850 * 7 H 2.8286707 * 1.7734410 * 0.0000000 1.6553865 * 8 H 2.9843789 * 1.7525850 * 1.6553865 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.36% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08578395E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9093 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.13% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.293926001 -78.293926001 0.027325039 0.015342298 0.000000000 1.000000000 2 1 0 -78.296507421 -0.002581420 0.012575926 0.005075402 0.000000000 1.000000000 3 2 0 -78.296765816 -0.000258395 0.000707282 0.000216585 0.000000000 1.000000000 4 3 0 -78.296766533 -0.000000717 0.000186786 0.000060620 0.000000000 1.000000000 5 4 0 -78.296766573 -0.000000040 0.000013938 0.000006508 0.000000000 1.000000000 6 5 0 -78.296766573 0.000000000 0.000004180 0.000001670 0.000000000 1.000000000 7 6 0 -78.296766573 0.000000000 0.000000480 0.000000267 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2967665734 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 917.68%, TOTAL = 91.60% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.32% NSERCH= 2 ENERGY= -78.2967666 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0060088 0.0219519 -0.0103952 2 C 6.0 0.0005931 -0.0454556 0.0175246 3 H 1.0 0.0037666 -0.0063445 -0.0005487 4 H 1.0 0.0021691 -0.0033767 0.0025782 5 H 1.0 -0.0002987 0.0033022 -0.0010462 6 H 1.0 0.0046565 0.0079484 0.0001828 7 H 1.0 0.0050147 0.0176680 -0.0187729 8 H 1.0 -0.0098926 0.0043064 0.0104773 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5430103 0.0007333 2 STRETCH 3 1 1.0800464 -0.0050486 3 BEND 3 1 2 109.3406115 -0.0047982 4 STRETCH 4 1 1.0800596 -0.0042801 5 BEND 4 1 2 109.9714536 -0.0017118 6 TORSION 4 1 2 3 120.8444292 0.0037060 7 STRETCH 5 1 1.0836948 -0.0029668 8 BEND 5 1 2 112.7733970 0.0033735 9 TORSION 5 1 2 3 -119.1567755 -0.0014285 10 STRETCH 6 2 1.0791371 -0.0039253 11 BEND 6 2 1 117.1264712 0.0144047 12 TORSION 6 2 1 3 158.6236949 0.0080331 13 STRETCH 7 2 1.0732082 -0.0120048 14 BEND 7 2 1 115.9441154 0.0221285 15 TORSION 7 2 1 3 24.4897920 -0.0376651 16 STRETCH 8 2 1.0863854 -0.0033204 17 BEND 8 2 1 102.4334166 -0.0193546 18 TORSION 8 2 1 3 -83.3684748 0.0225289 MAXIMUM GRADIENT = 0.0225289 RMS GRADIENT = 0.0103297 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0132876642 PREDICTED ENERGY CHANGE WAS -0.0118782985 RATIO= 1.119 NR STEP HAS LENGTH = 0.279528 RADIUS OF STEP TAKEN= 0.27953 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00616128 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001173 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.27% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7724503672 0.0007681708 0.0009889804 C 6.0 0.7732064835 -0.0078273494 0.0017848334 H 1.0 -1.1399943242 0.5229942210 0.8753475256 H 1.0 -1.1380605428 0.4971393578 -0.8870098480 H 1.0 -1.1935850085 -0.9971761537 0.0406021416 H 1.0 1.2011507455 -0.8782426448 -0.4765510811 H 1.0 1.1657807616 0.0999175553 1.0050677849 H 1.0 1.0957054207 0.8394201740 -0.5904837806 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9209137 1.5456810 2 STRETCH 3 1 2.0460695 1.0827333 3 BEND 3 1 2 1.9195433 109.9817279 4 STRETCH 4 1 2.0428255 1.0810167 5 BEND 4 1 2 1.9189690 109.9488239 6 TORSION 4 1 2 3 2.0969646 120.1472190 7 STRETCH 5 1 2.0482543 1.0838895 8 BEND 5 1 2 1.9642660 112.5441531 9 TORSION 5 1 2 3 -2.0675816 -118.4637010 10 STRETCH 6 2 2.0436707 1.0814640 11 BEND 6 2 1 1.9822588 113.5750618 12 TORSION 6 2 1 3 2.6112337 149.6126714 13 STRETCH 7 2 2.0460596 1.0827281 14 BEND 7 2 1 1.9417419 111.2536171 15 TORSION 7 2 1 3 0.4274275 24.4897920 16 STRETCH 8 2 2.0463352 1.0828740 17 BEND 8 2 1 1.8683480 107.0484579 18 TORSION 8 2 1 3 -1.6434482 -94.1626461 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5456810 H 1 1.0827333 2 109.9817279 H 1 1.0810167 2 109.9488239 3 120.1472190 0 H 1 1.0838895 2 112.5441531 3 -118.4637010 0 H 2 1.0814640 1 113.5750618 3 149.6126714 0 H 2 1.0827281 1 111.2536171 3 24.4897920 0 H 2 1.0828740 1 107.0484579 3 -94.1626461 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5456810 * 1.0827333 * 1.0810167 * 2 C 1.5456810 * 0.0000000 2.1691521 * 2.1674614 * 3 H 1.0827333 * 2.1691521 * 0.0000000 1.7625481 * 4 H 1.0810167 * 2.1674614 * 1.7625481 * 0.0000000 5 H 1.0838895 * 2.2019506 * 1.7351051 * 1.7596948 * 6 H 2.2126468 * 1.0814640 * 3.0450049 2.7444601 * 7 H 2.1851189 * 1.0827281 * 2.3478543 * 3.0075618 8 H 2.1314744 * 1.0828740 * 2.6920513 * 2.2792091 * H H H H 1 C 1.0838895 * 2.2126468 * 2.1851189 * 2.1314744 * 2 C 2.2019506 * 1.0814640 * 1.0827281 * 1.0828740 * 3 H 1.7351051 * 3.0450049 2.3478543 * 2.6920513 * 4 H 1.7596948 * 2.7444601 * 3.0075618 2.2792091 * 5 H 0.0000000 2.4528253 * 2.7749622 * 3.0020337 6 H 2.4528253 * 0.0000000 1.7757373 * 1.7246637 * 7 H 2.7749622 * 1.7757373 * 0.0000000 1.7599885 * 8 H 3.0020337 1.7246637 * 1.7599885 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.23% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08312347E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.01% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.299479206 -78.299479206 0.025652070 0.013947234 0.000000000 1.000000000 2 1 0 -78.301900047 -0.002420840 0.011533405 0.004436881 0.000000000 1.000000000 3 2 0 -78.302164532 -0.000264485 0.000527370 0.000241024 0.000000000 1.000000000 4 3 0 -78.302164992 -0.000000459 0.000201356 0.000055704 0.000000000 1.000000000 5 4 0 -78.302165024 -0.000000032 0.000011290 0.000005505 0.000000000 1.000000000 6 5 0 -78.302165024 0.000000000 0.000002440 0.000001216 0.000000000 1.000000000 7 6 0 -78.302165024 0.000000000 0.000000487 0.000000197 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3021650243 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 194.84%, TOTAL = 91.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.27% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.92% NSERCH= 3 ENERGY= -78.3021650 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0043904 0.0077629 -0.0065819 2 C 6.0 0.0066882 -0.0111226 0.0094438 3 H 1.0 0.0016223 -0.0053887 0.0004482 4 H 1.0 0.0039882 -0.0003404 0.0023967 5 H 1.0 -0.0013711 0.0028695 0.0020480 6 H 1.0 0.0024653 0.0073095 -0.0028435 7 H 1.0 -0.0025978 0.0035306 -0.0010864 8 H 1.0 -0.0064046 -0.0046206 -0.0038248 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5456810 0.0001792 2 STRETCH 3 1 1.0827333 -0.0027879 3 BEND 3 1 2 109.9817279 -0.0015235 4 STRETCH 4 1 1.0810167 -0.0034739 5 BEND 4 1 2 109.9488239 -0.0060982 6 TORSION 4 1 2 3 120.1472190 -0.0017030 7 STRETCH 5 1 1.0838895 -0.0020344 8 BEND 5 1 2 112.5441531 0.0048036 9 TORSION 5 1 2 3 -118.4637010 0.0040880 10 STRETCH 6 2 1.0814640 -0.0036498 11 BEND 6 2 1 113.5750618 0.0086579 12 TORSION 6 2 1 3 149.6126714 0.0112889 13 STRETCH 7 2 1.0827281 -0.0015973 14 BEND 7 2 1 111.2536171 -0.0044763 15 TORSION 7 2 1 3 24.4897920 -0.0068903 16 STRETCH 8 2 1.0828740 -0.0034307 17 BEND 8 2 1 107.0484579 -0.0115046 18 TORSION 8 2 1 3 -94.1626461 -0.0113441 MAXIMUM GRADIENT = 0.0115046 RMS GRADIENT = 0.0058563 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0053984508 PREDICTED ENERGY CHANGE WAS -0.0050709597 RATIO= 1.065 GDIIS STEP HAS LENGTH = 0.117213 RADIUS OF STEP TAKEN= 0.11721 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00148018 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000112 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.86% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7726117315 0.0011506223 0.0016847332 C 6.0 0.7732286652 -0.0016979389 -0.0020557994 H 1.0 -1.1524184972 0.5076821001 0.8833597110 H 1.0 -1.1757204012 0.5008930380 -0.8726325510 H 1.0 -1.1644878160 -1.0102953375 0.0116812280 H 1.0 1.1657949208 -0.9179063091 -0.4293730058 H 1.0 1.1745027262 0.0923413096 1.0034324264 H 1.0 1.1449833428 0.8338020811 -0.5920495172 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9212285 1.5458475 2 STRETCH 3 1 2.0511827 1.0854391 3 BEND 3 1 2 1.9312882 110.6546605 4 STRETCH 4 1 2.0498693 1.0847441 5 BEND 4 1 2 1.9503579 111.7472748 6 TORSION 4 1 2 3 2.1021322 120.4433002 7 STRETCH 5 1 2.0498867 1.0847533 8 BEND 5 1 2 1.9385934 111.0732193 9 TORSION 5 1 2 3 -2.0831738 -119.3570677 10 STRETCH 6 2 2.0494130 1.0845027 11 BEND 6 2 1 1.9438778 111.3759937 12 TORSION 6 2 1 3 2.5279697 144.8419963 13 STRETCH 7 2 2.0535253 1.0866788 14 BEND 7 2 1 1.9464346 111.5224875 15 TORSION 7 2 1 3 0.4274275 24.4897920 16 STRETCH 8 2 2.0565521 1.0882805 17 BEND 8 2 1 1.9193021 109.9679080 18 TORSION 8 2 1 3 -1.6632187 -95.2954118 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5458475 H 1 1.0854391 2 110.6546605 H 1 1.0847441 2 111.7472748 3 120.4433002 0 H 1 1.0847533 2 111.0732193 3 -119.3570677 0 H 2 1.0845027 1 111.3759937 3 144.8419963 0 H 2 1.0866788 1 111.5224875 3 24.4897920 0 H 2 1.0882805 1 109.9679080 3 -95.2954118 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5458475 * 1.0854391 * 1.0847441 * 2 C 1.5458475 * 0.0000000 2.1798040 * 2.1929213 * 3 H 1.0854391 * 2.1798040 * 0.0000000 1.7561600 * 4 H 1.0847441 * 2.1929213 * 1.7561600 * 0.0000000 5 H 1.0847533 * 2.1845372 * 1.7504927 * 1.7509504 * 6 H 2.1881263 * 1.0845027 * 3.0215365 2.7734752 * 7 H 2.1915905 * 1.0866788 * 2.3667462 * 3.0348119 8 H 2.1732463 * 1.0882805 * 2.7497712 * 2.3611906 * H H H H 1 C 1.0847533 * 2.1881263 * 2.1915905 * 2.1732463 * 2 C 2.1845372 * 1.0845027 * 1.0866788 * 1.0882805 * 3 H 1.7504927 * 3.0215365 2.3667462 * 2.7497712 * 4 H 1.7509504 * 2.7734752 * 3.0348119 2.3611906 * 5 H 0.0000000 2.3734536 * 2.7695225 * 3.0164289 6 H 2.3734536 * 0.0000000 1.7531707 * 1.7593689 * 7 H 2.7695225 * 1.7531707 * 0.0000000 1.7596017 * 8 H 3.0164289 1.7593689 * 1.7596017 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.82% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07793762E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9085 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.59% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302575144 -78.302575144 0.013004678 0.007770273 0.000000000 1.000000000 2 1 0 -78.303113184 -0.000538041 0.006388335 0.002602518 0.000000000 1.000000000 3 2 0 -78.303177484 -0.000064300 0.000249302 0.000134303 0.000000000 1.000000000 4 3 0 -78.303177617 -0.000000133 0.000092011 0.000026734 0.000000000 1.000000000 5 4 0 -78.303177625 -0.000000008 0.000003436 0.000002187 0.000000000 1.000000000 6 5 0 -78.303177625 0.000000000 0.000001009 0.000000463 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3031776254 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.34% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 240.57%, TOTAL = 90.80% NSERCH= 4 ENERGY= -78.3031776 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0004135 0.0026219 -0.0040110 2 C 6.0 0.0008929 -0.0047821 0.0028013 3 H 1.0 0.0004671 -0.0017362 0.0008112 4 H 1.0 -0.0014413 -0.0001726 0.0013609 5 H 1.0 -0.0000926 0.0011803 -0.0009822 6 H 1.0 0.0002565 0.0003924 0.0020834 7 H 1.0 0.0016237 0.0007261 0.0003865 8 H 1.0 -0.0012929 0.0017703 -0.0024501 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5458475 0.0014769 2 STRETCH 3 1 1.0854391 -0.0003148 3 BEND 3 1 2 110.6546605 -0.0007833 4 STRETCH 4 1 1.0847441 -0.0006408 5 BEND 4 1 2 111.7472748 0.0037115 6 TORSION 4 1 2 3 120.4433002 -0.0009901 7 STRETCH 5 1 1.0847533 -0.0010761 8 BEND 5 1 2 111.0732193 0.0010529 9 TORSION 5 1 2 3 -119.3570677 -0.0018590 10 STRETCH 6 2 1.0845027 -0.0010596 11 BEND 6 2 1 111.3759937 0.0014017 12 TORSION 6 2 1 3 144.8419963 -0.0032888 13 STRETCH 7 2 1.0866788 0.0010201 14 BEND 7 2 1 111.5224875 0.0027531 15 TORSION 7 2 1 3 24.4897920 -0.0013167 16 STRETCH 8 2 1.0882805 0.0022458 17 BEND 8 2 1 109.9679080 -0.0045013 18 TORSION 8 2 1 3 -95.2954118 -0.0019084 MAXIMUM GRADIENT = 0.0045013 RMS GRADIENT = 0.0020447 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0010126011 PREDICTED ENERGY CHANGE WAS -0.0010851446 RATIO= 0.933 GDIIS STEP HAS LENGTH = 0.030046 RADIUS OF STEP TAKEN= 0.03005 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00008809 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000056 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.75% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7722032802 0.0012826763 0.0027753672 C 6.0 0.7714731078 -0.0017781603 -0.0029647188 H 1.0 -1.1547479741 0.5096468802 0.8823403389 H 1.0 -1.1642548284 0.4969098550 -0.8799047867 H 1.0 -1.1578791580 -1.0137628454 0.0208342139 H 1.0 1.1616533884 -0.9148251087 -0.4419081550 H 1.0 1.1680359504 0.0950576486 1.0019956650 H 1.0 1.1558866591 0.8328732915 -0.5811026300 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9171515 1.5436901 2 STRETCH 3 1 2.0513838 1.0855456 3 BEND 3 1 2 1.9351408 110.8753987 4 STRETCH 4 1 2.0514411 1.0855759 5 BEND 4 1 2 1.9380191 111.0403158 6 TORSION 4 1 2 3 2.1072108 120.7342859 7 STRETCH 5 1 2.0522368 1.0859970 8 BEND 5 1 2 1.9319361 110.6917860 9 TORSION 5 1 2 3 -2.0785480 -119.0920285 10 STRETCH 6 2 2.0515209 1.0856181 11 BEND 6 2 1 1.9418271 111.2584989 12 TORSION 6 2 1 3 2.5420767 145.6502654 13 STRETCH 7 2 2.0497951 1.0847049 14 BEND 7 2 1 1.9411765 111.2212204 15 TORSION 7 2 1 3 0.4274275 24.4897920 16 STRETCH 8 2 2.0516024 1.0856612 17 BEND 8 2 1 1.9332131 110.7649510 18 TORSION 8 2 1 3 -1.6508799 -94.5884499 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5436901 H 1 1.0855456 2 110.8753987 H 1 1.0855759 2 111.0403158 3 120.7342859 0 H 1 1.0859970 2 110.6917860 3 -119.0920285 0 H 2 1.0856181 1 111.2584989 3 145.6502654 0 H 2 1.0847049 1 111.2212204 3 24.4897920 0 H 2 1.0856612 1 110.7649510 3 -94.5884499 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5436901 * 1.0855456 * 1.0855759 * 2 C 1.5436901 * 0.0000000 2.1807449 * 2.1828322 * 3 H 1.0855456 * 2.1807449 * 0.0000000 1.7623168 * 4 H 1.0855759 * 2.1828322 * 1.7623168 * 0.0000000 5 H 1.0859970 * 2.1787794 * 1.7501371 * 1.7588358 * 6 H 2.1855888 * 1.0856181 * 3.0246437 2.7558457 * 7 H 2.1844366 * 1.0847049 * 2.3625255 * 3.0236757 8 H 2.1794466 * 1.0856612 * 2.7541193 * 2.3633050 * H H H H 1 C 1.0859970 * 2.1855888 * 2.1844366 * 2.1794466 * 2 C 2.1787794 * 1.0856181 * 1.0847049 * 1.0856612 * 3 H 1.7501371 * 3.0246437 2.3625255 * 2.7541193 * 4 H 1.7588358 * 2.7558457 * 3.0236757 2.3633050 * 5 H 0.0000000 2.3673087 * 2.7571800 * 3.0209113 6 H 2.3673087 * 0.0000000 1.7620335 * 1.7532422 * 7 H 2.7571800 * 1.7620335 * 0.0000000 1.7466310 * 8 H 3.0209113 1.7532422 * 1.7466310 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.72% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07924909E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.50% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303267529 -78.303267529 0.002570044 0.001245061 0.000000000 1.000000000 2 1 0 -78.303290708 -0.000023180 0.001259491 0.000403514 0.000000000 1.000000000 3 2 0 -78.303293247 -0.000002539 0.000071797 0.000035574 0.000000000 1.000000000 4 3 0 -78.303293255 -0.000000008 0.000009860 0.000006787 0.000000000 1.000000000 5 4 0 -78.303293255 0.000000000 0.000001923 0.000000747 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3032932551 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 406.69%, TOTAL = 91.07% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.99% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.72% NSERCH= 5 ENERGY= -78.3032933 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0006906 0.0029833 -0.0019674 2 C 6.0 -0.0008595 -0.0035661 0.0020473 3 H 1.0 0.0002797 -0.0024154 0.0013985 4 H 1.0 0.0004475 0.0007637 -0.0000094 5 H 1.0 0.0003145 -0.0002550 -0.0000193 6 H 1.0 0.0001742 -0.0000409 -0.0001283 7 H 1.0 0.0001494 0.0030991 -0.0012548 8 H 1.0 0.0001848 -0.0005686 -0.0000666 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5436901 -0.0003511 2 STRETCH 3 1 1.0855456 -0.0000966 3 BEND 3 1 2 110.8753987 -0.0005376 4 STRETCH 4 1 1.0855759 0.0001948 5 BEND 4 1 2 111.0403158 -0.0011340 6 TORSION 4 1 2 3 120.7342859 -0.0012702 7 STRETCH 5 1 1.0859970 0.0001264 8 BEND 5 1 2 110.6917860 -0.0007891 9 TORSION 5 1 2 3 -119.0920285 -0.0000427 10 STRETCH 6 2 1.0856181 0.0001489 11 BEND 6 2 1 111.2584989 0.0002658 12 TORSION 6 2 1 3 145.6502654 0.0001866 13 STRETCH 7 2 1.0847049 -0.0008313 14 BEND 7 2 1 111.2212204 0.0009869 15 TORSION 7 2 1 3 24.4897920 -0.0061261 16 STRETCH 8 2 1.0856612 -0.0003362 17 BEND 8 2 1 110.7649510 0.0006700 18 TORSION 8 2 1 3 -94.5884499 -0.0007233 MAXIMUM GRADIENT = 0.0012702 RMS GRADIENT = 0.0006181 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001156298 PREDICTED ENERGY CHANGE WAS -0.0001230681 RATIO= 0.940 GDIIS STEP HAS LENGTH = 0.010674 RADIUS OF STEP TAKEN= 0.01067 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001185 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000003 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.68% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7717951548 0.0016533083 0.0029303516 C 6.0 0.7721065111 -0.0021965217 -0.0032911529 H 1.0 -1.1563425490 0.5100673152 0.8817455540 H 1.0 -1.1669417153 0.4919195440 -0.8810693265 H 1.0 -1.1609129532 -1.0119917547 0.0221729646 H 1.0 1.1610941959 -0.9144767840 -0.4445294865 H 1.0 1.1649802790 0.0950049541 1.0041205264 H 1.0 1.1544154764 0.8359447526 -0.5781441629 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9175841 1.5439190 2 STRETCH 3 1 2.0516175 1.0856692 3 BEND 3 1 2 1.9375948 111.0160056 4 STRETCH 4 1 2.0509904 1.0853374 5 BEND 4 1 2 1.9411201 111.2179915 6 TORSION 4 1 2 3 2.1124112 121.0322483 7 STRETCH 5 1 2.0521236 1.0859370 8 BEND 5 1 2 1.9348491 110.8586864 9 TORSION 5 1 2 3 -2.0777967 -119.0489839 10 STRETCH 6 2 2.0512522 1.0854759 11 BEND 6 2 1 1.9413016 111.2283908 12 TORSION 6 2 1 3 2.5447323 145.8024181 13 STRETCH 7 2 2.0516162 1.0856686 14 BEND 7 2 1 1.9368208 110.9716598 15 TORSION 7 2 1 3 0.4274275 24.4897920 16 STRETCH 8 2 2.0519823 1.0858623 17 BEND 8 2 1 1.9308061 110.6270387 18 TORSION 8 2 1 3 -1.6457688 -94.2956046 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5439190 H 1 1.0856692 2 111.0160056 H 1 1.0853374 2 111.2179915 3 121.0322483 0 H 1 1.0859370 2 110.8586864 3 -119.0489839 0 H 2 1.0854759 1 111.2283908 3 145.8024181 0 H 2 1.0856686 1 110.9716598 3 24.4897920 0 H 2 1.0858623 1 110.6270387 3 -94.2956046 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5439190 * 1.0856692 * 1.0853374 * 2 C 1.5439190 * 0.0000000 2.1828010 * 2.1850751 * 3 H 1.0856692 * 2.1828010 * 0.0000000 1.7629402 * 4 H 1.0853374 * 2.1850751 * 1.7629402 * 0.0000000 5 H 1.0859370 * 2.1810317 * 1.7480131 * 1.7543182 * 6 H 2.1853091 * 1.0854759 * 3.0263583 2.7546813 * 7 H 2.1822455 * 1.0856686 * 2.3613115 * 3.0247880 8 H 2.1780673 * 1.0858623 * 2.7526490 * 2.3661818 * H H H H 1 C 1.0859370 * 2.1853091 * 2.1822455 * 2.1780673 * 2 C 2.1810317 * 1.0854759 * 1.0856686 * 1.0858623 * 3 H 1.7480131 * 3.0263583 2.3613115 * 2.7526490 * 4 H 1.7543182 * 2.7546813 * 3.0247880 2.3661818 * 5 H 0.0000000 2.3704509 * 2.7567086 * 3.0225810 6 H 2.3704509 * 0.0000000 1.7656883 * 1.7555264 * 7 H 2.7567086 * 1.7656883 * 0.0000000 1.7471877 * 8 H 3.0225810 1.7555264 * 1.7471877 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 1.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.64% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07892991E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 307.13%, TOTAL = 91.16% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303299756 -78.303299756 0.000963159 0.000558521 0.000000000 1.000000000 2 1 0 -78.303303242 -0.000003486 0.000437187 0.000183297 0.000000000 1.000000000 3 2 0 -78.303303583 -0.000000341 0.000018100 0.000017604 0.000000000 1.000000000 4 3 0 -78.303303585 -0.000000001 0.000006374 0.000003027 0.000000000 1.000000000 5 4 0 -78.303303585 0.000000000 0.000000465 0.000000252 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3033035850 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.00% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.67% NSERCH= 6 ENERGY= -78.3033036 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0004710 0.0038128 -0.0017647 2 C 6.0 0.0002965 -0.0046170 0.0008657 3 H 1.0 -0.0001139 -0.0027515 0.0015839 4 H 1.0 0.0000350 -0.0000281 0.0000779 5 H 1.0 -0.0003317 0.0001985 -0.0002968 6 H 1.0 -0.0002084 -0.0001015 -0.0002666 7 H 1.0 -0.0000822 0.0036314 -0.0002505 8 H 1.0 -0.0000663 -0.0001447 0.0000512 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5439190 -0.0000590 2 STRETCH 3 1 1.0856692 0.0000340 3 BEND 3 1 2 111.0160056 0.0002226 4 STRETCH 4 1 1.0853374 -0.0000888 5 BEND 4 1 2 111.2179915 -0.0000057 6 TORSION 4 1 2 3 121.0322483 -0.0000253 7 STRETCH 5 1 1.0859370 -0.0000717 8 BEND 5 1 2 110.8586864 0.0007829 9 TORSION 5 1 2 3 -119.0489839 -0.0005650 10 STRETCH 6 2 1.0854759 0.0001190 11 BEND 6 2 1 111.2283908 -0.0005504 12 TORSION 6 2 1 3 145.8024181 0.0003759 13 STRETCH 7 2 1.0856686 0.0000629 14 BEND 7 2 1 110.9716598 -0.0002477 15 TORSION 7 2 1 3 24.4897920 -0.0069701 16 STRETCH 8 2 1.0858623 -0.0001621 17 BEND 8 2 1 110.6270387 -0.0000198 18 TORSION 8 2 1 3 -94.2956046 -0.0000763 MAXIMUM GRADIENT = 0.0007829 RMS GRADIENT = 0.0002940 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000103299 PREDICTED ENERGY CHANGE WAS -0.0000122419 RATIO= 0.844 GDIIS STEP HAS LENGTH = 0.004166 RADIUS OF STEP TAKEN= 0.00417 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000182 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.62% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7719903483 0.0018947928 0.0027999790 C 6.0 0.7720433233 -0.0023500011 -0.0034344077 H 1.0 -1.1560011721 0.5098937820 0.8820978766 H 1.0 -1.1676755632 0.4920481574 -0.8811428605 H 1.0 -1.1588645446 -1.0126846162 0.0234887523 H 1.0 1.1623766167 -0.9143677006 -0.4436232645 H 1.0 1.1647410579 0.0940951087 1.0042965921 H 1.0 1.1547928412 0.8364354342 -0.5775629922 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9178356 1.5440521 2 STRETCH 3 1 2.0516300 1.0856759 3 BEND 3 1 2 1.9371987 110.9933120 4 STRETCH 4 1 2.0511774 1.0854363 5 BEND 4 1 2 1.9417336 111.2531429 6 TORSION 4 1 2 3 2.1132486 121.0802236 7 STRETCH 5 1 2.0523079 1.0860346 8 BEND 5 1 2 1.9323532 110.7156802 9 TORSION 5 1 2 3 -2.0757089 -118.9293610 10 STRETCH 6 2 2.0509428 1.0853122 11 BEND 6 2 1 1.9429196 111.3210932 12 TORSION 6 2 1 3 2.5432712 145.7187057 13 STRETCH 7 2 2.0519284 1.0858338 14 BEND 7 2 1 1.9365570 110.9565419 15 TORSION 7 2 1 3 0.4274275 24.4897920 16 STRETCH 8 2 2.0524912 1.0861316 17 BEND 8 2 1 1.9309350 110.6344283 18 TORSION 8 2 1 3 -1.6454401 -94.2767728 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5440521 H 1 1.0856759 2 110.9933120 H 1 1.0854363 2 111.2531429 3 121.0802236 0 H 1 1.0860346 2 110.7156802 3 -118.9293610 0 H 2 1.0853122 1 111.3210932 3 145.7187057 0 H 2 1.0858338 1 110.9565419 3 24.4897920 0 H 2 1.0861316 1 110.6344283 3 -94.2767728 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5440521 * 1.0856759 * 1.0854363 * 2 C 1.5440521 * 0.0000000 2.1826398 * 2.1857061 * 3 H 1.0856759 * 2.1826398 * 0.0000000 1.7633697 * 4 H 1.0854363 * 2.1857061 * 1.7633697 * 0.0000000 5 H 1.0860346 * 2.1794279 * 1.7479882 * 1.7557496 * 6 H 2.1864597 * 1.0853122 * 3.0267033 2.7565508 * 7 H 2.1822981 * 1.0858338 * 2.3608612 * 3.0254613 8 H 2.1784795 * 1.0861316 * 2.7526366 * 2.3674085 * H H H H 1 C 1.0860346 * 2.1864597 * 2.1822981 * 2.1784795 * 2 C 2.1794279 * 1.0853122 * 1.0858338 * 1.0861316 * 3 H 1.7479882 * 3.0267033 2.3608612 * 2.7526366 * 4 H 1.7557496 * 2.7565508 * 3.0254613 2.3674085 * 5 H 0.0000000 2.3698144 * 2.7542855 * 3.0221712 6 H 2.3698144 * 0.0000000 1.7645041 * 1.7559354 * 7 H 2.7542855 * 1.7645041 * 0.0000000 1.7474118 * 8 H 3.0221712 1.7559354 * 1.7474118 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.59% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07879773E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 280.81%, TOTAL = 91.08% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303305992 -78.303305992 0.000356083 0.000136960 0.000000000 1.000000000 2 1 0 -78.303306377 -0.000000385 0.000155614 0.000047885 0.000000000 1.000000000 3 2 0 -78.303306415 -0.000000038 0.000007425 0.000003703 0.000000000 1.000000000 4 3 0 -78.303306415 0.000000000 0.000002764 0.000000871 0.000000000 1.000000000 5 4 0 -78.303306415 0.000000000 0.000000144 0.000000072 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3033064154 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.86% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.60% NSERCH= 7 ENERGY= -78.3033064 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000721 0.0042241 -0.0019289 2 C 6.0 0.0000331 -0.0051656 0.0005751 3 H 1.0 -0.0000881 -0.0028021 0.0016321 4 H 1.0 0.0000330 0.0001425 0.0000120 5 H 1.0 -0.0000351 -0.0000041 -0.0001110 6 H 1.0 -0.0000334 0.0000176 0.0000123 7 H 1.0 0.0000353 0.0034998 -0.0001542 8 H 1.0 -0.0000168 0.0000877 -0.0000373 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5440521 0.0000208 2 STRETCH 3 1 1.0856759 0.0000419 3 BEND 3 1 2 110.9933120 0.0001581 4 STRETCH 4 1 1.0854363 0.0000426 5 BEND 4 1 2 111.2531429 -0.0001055 6 TORSION 4 1 2 3 121.0802236 -0.0002498 7 STRETCH 5 1 1.0860346 0.0000142 8 BEND 5 1 2 110.7156802 0.0000649 9 TORSION 5 1 2 3 -118.9293610 -0.0002134 10 STRETCH 6 2 1.0853122 -0.0000318 11 BEND 6 2 1 111.3210932 -0.0000483 12 TORSION 6 2 1 3 145.7187057 -0.0000064 13 STRETCH 7 2 1.0858338 0.0001805 14 BEND 7 2 1 110.9565419 -0.0000841 15 TORSION 7 2 1 3 24.4897920 -0.0067038 16 STRETCH 8 2 1.0861316 0.0000816 17 BEND 8 2 1 110.6344283 -0.0001001 18 TORSION 8 2 1 3 -94.2767728 0.0000355 MAXIMUM GRADIENT = 0.0002498 RMS GRADIENT = 0.0001089 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000028303 PREDICTED ENERGY CHANGE WAS -0.0000024012 RATIO= 1.179 GDIIS STEP HAS LENGTH = 0.002890 RADIUS OF STEP TAKEN= 0.00289 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000061 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 1460.70%, TOTAL = 91.27% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7720488754 0.0020447215 0.0026836539 C 6.0 0.7719877099 -0.0023486493 -0.0034254043 H 1.0 -1.1552759631 0.5096526266 0.8824672553 H 1.0 -1.1685277608 0.4910882560 -0.8814343957 H 1.0 -1.1582095306 -1.0127779262 0.0242818358 H 1.0 1.1627187583 -0.9141635921 -0.4437429982 H 1.0 1.1645147657 0.0934120398 1.0041800024 H 1.0 1.1555080183 0.8364074901 -0.5769197348 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9178409 1.5440549 2 STRETCH 3 1 2.0515046 1.0856095 3 BEND 3 1 2 1.9364277 110.9491338 4 STRETCH 4 1 2.0510484 1.0853681 5 BEND 4 1 2 1.9426567 111.3060275 6 TORSION 4 1 2 3 2.1149348 121.1768405 7 STRETCH 5 1 2.0522909 1.0860256 8 BEND 5 1 2 1.9315591 110.6701842 9 TORSION 5 1 2 3 -2.0741650 -118.8409010 10 STRETCH 6 2 2.0509901 1.0853372 11 BEND 6 2 1 1.9433555 111.3460662 12 TORSION 6 2 1 3 2.5428961 145.6972136 13 STRETCH 7 2 2.0514770 1.0855949 14 BEND 7 2 1 1.9365469 110.9559624 15 TORSION 7 2 1 3 0.4274275 24.4897920 16 STRETCH 8 2 2.0523291 1.0860458 17 BEND 8 2 1 1.9315956 110.6722762 18 TORSION 8 2 1 3 -1.6455626 -94.2837892 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5440549 H 1 1.0856095 2 110.9491338 H 1 1.0853681 2 111.3060275 3 121.1768405 0 H 1 1.0860256 2 110.6701842 3 -118.8409010 0 H 2 1.0853372 1 111.3460662 3 145.6972136 0 H 2 1.0855949 1 110.9559624 3 24.4897920 0 H 2 1.0860458 1 110.6722762 3 -94.2837892 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5440549 * 1.0856095 * 1.0853681 * 2 C 1.5440549 * 0.0000000 2.1820395 * 2.1863166 * 3 H 1.0856095 * 2.1820395 * 0.0000000 1.7640491 * 4 H 1.0853681 * 2.1863166 * 1.7640491 * 0.0000000 5 H 1.0860256 * 2.1788521 * 1.7476515 * 1.7555745 * 6 H 2.1867922 * 1.0853372 * 3.0264147 2.7569942 * 7 H 2.1821140 * 1.0855949 * 2.3599787 * 3.0260164 8 H 2.1788935 * 1.0860458 * 2.7525083 * 2.3692017 * H H H H 1 C 1.0860256 * 2.1867922 * 2.1821140 * 2.1788935 * 2 C 2.1788521 * 1.0853372 * 1.0855949 * 1.0860458 * 3 H 1.7476515 * 3.0264147 2.3599787 * 2.7525083 * 4 H 1.7555745 * 2.7569942 * 3.0260164 2.3692017 * 5 H 0.0000000 2.3697004 * 2.7529811 * 3.0222870 6 H 2.3697004 * 0.0000000 1.7639991 * 1.7556444 * 7 H 2.7529811 * 1.7639991 * 0.0000000 1.7469973 * 8 H 3.0222870 1.7556444 * 1.7469973 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.24% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07887287E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.03% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303306791 -78.303306791 0.000284247 0.000121111 0.000000000 1.000000000 2 1 0 -78.303307037 -0.000000246 0.000131931 0.000042517 0.000000000 1.000000000 3 2 0 -78.303307065 -0.000000028 0.000005461 0.000002687 0.000000000 1.000000000 4 3 0 -78.303307065 0.000000000 0.000002127 0.000000611 0.000000000 1.000000000 5 4 0 -78.303307065 0.000000000 0.000000089 0.000000047 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3033070649 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.81% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 254.13%, TOTAL = 91.27% NSERCH= 8 ENERGY= -78.3033071 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001048 0.0045318 -0.0020902 2 C 6.0 -0.0000389 -0.0050880 0.0007975 3 H 1.0 0.0000354 -0.0029332 0.0016944 4 H 1.0 0.0000022 0.0000115 0.0000029 5 H 1.0 0.0000153 0.0000061 -0.0000852 6 H 1.0 0.0000513 0.0000238 0.0000350 7 H 1.0 0.0000069 0.0034559 -0.0003754 8 H 1.0 0.0000326 -0.0000079 0.0000210 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5440549 0.0000546 2 STRETCH 3 1 1.0856095 -0.0000108 3 BEND 3 1 2 110.9491338 -0.0000729 4 STRETCH 4 1 1.0853681 0.0000020 5 BEND 4 1 2 111.3060275 -0.0000063 6 TORSION 4 1 2 3 121.1768405 -0.0000219 7 STRETCH 5 1 1.0860256 -0.0000128 8 BEND 5 1 2 110.6701842 -0.0000243 9 TORSION 5 1 2 3 -118.8409010 -0.0001632 10 STRETCH 6 2 1.0853372 -0.0000157 11 BEND 6 2 1 111.3460662 0.0001252 12 TORSION 6 2 1 3 145.6972136 -0.0000407 13 STRETCH 7 2 1.0855949 -0.0000411 14 BEND 7 2 1 110.9559624 0.0000292 15 TORSION 7 2 1 3 24.4897920 -0.0066593 16 STRETCH 8 2 1.0860458 -0.0000057 17 BEND 8 2 1 110.6722762 0.0000758 18 TORSION 8 2 1 3 -94.2837892 0.0000250 MAXIMUM GRADIENT = 0.0001632 RMS GRADIENT = 0.0000591 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006496 PREDICTED ENERGY CHANGE WAS -0.0000006139 RATIO= 1.058 GDIIS STEP HAS LENGTH = 0.001361 RADIUS OF STEP TAKEN= 0.00136 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000017 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.22% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7719830901 0.0020969136 0.0026107200 C 6.0 0.7719774255 -0.0023534769 -0.0034079879 H 1.0 -1.1553804043 0.5094614005 0.8824608899 H 1.0 -1.1686584614 0.4908446182 -0.8815660337 H 1.0 -1.1579819004 -1.0127958560 0.0250360328 H 1.0 1.1623331245 -0.9142079020 -0.4440399533 H 1.0 1.1643958812 0.0931285401 1.0042687512 H 1.0 1.1553592073 0.8366241323 -0.5766666848 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9176968 1.5439787 2 STRETCH 3 1 2.0515051 1.0856098 3 BEND 3 1 2 1.9365631 110.9568899 4 STRETCH 4 1 2.0510226 1.0853544 5 BEND 4 1 2 1.9429238 111.3213329 6 TORSION 4 1 2 3 2.1154860 121.2084204 7 STRETCH 5 1 2.0523377 1.0860503 8 BEND 5 1 2 1.9313560 110.6585471 9 TORSION 5 1 2 3 -2.0730659 -118.7779276 10 STRETCH 6 2 2.0510386 1.0853629 11 BEND 6 2 1 1.9429844 111.3248030 12 TORSION 6 2 1 3 2.5429226 145.6987311 13 STRETCH 7 2 2.0514816 1.0855973 14 BEND 7 2 1 1.9364939 110.9529293 15 TORSION 7 2 1 3 0.4274275 24.4897920 16 STRETCH 8 2 2.0523248 1.0860435 17 BEND 8 2 1 1.9313951 110.6607859 18 TORSION 8 2 1 3 -1.6455235 -94.2815539 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5439787 H 1 1.0856098 2 110.9568899 H 1 1.0853544 2 111.3213329 3 121.2084204 0 H 1 1.0860503 2 110.6585471 3 -118.7779276 0 H 2 1.0853629 1 111.3248030 3 145.6987311 0 H 2 1.0855973 1 110.9529293 3 24.4897920 0 H 2 1.0860435 1 110.6607859 3 -94.2815539 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5439787 * 1.0856098 * 1.0853544 * 2 C 1.5439787 * 0.0000000 2.1820693 * 2.1864294 * 3 H 1.0856098 * 2.1820693 * 0.0000000 1.7641751 * 4 H 1.0853544 * 2.1864294 * 1.7641751 * 0.0000000 5 H 1.0860503 * 2.1786569 * 1.7471266 * 1.7558405 * 6 H 2.1864790 * 1.0853629 * 3.0262576 2.7566508 * 7 H 2.1820103 * 1.0855973 * 2.3599856 * 3.0261681 8 H 2.1786799 * 1.0860435 * 2.7523819 * 2.3693006 * H H H H 1 C 1.0860503 * 2.1864790 * 2.1820103 * 2.1786799 * 2 C 2.1786569 * 1.0853629 * 1.0855973 * 1.0860435 * 3 H 1.7471266 * 3.0262576 2.3599856 * 2.7523819 * 4 H 1.7558405 * 2.7566508 * 3.0261681 2.3693006 * 5 H 0.0000000 2.3693066 * 2.7523452 * 3.0222421 6 H 2.3693066 * 0.0000000 1.7641794 * 1.7558620 * 7 H 2.7523452 * 1.7641794 * 0.0000000 1.7470616 * 8 H 3.0222421 1.7558620 * 1.7470616 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.19% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07890517E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.98% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303307133 -78.303307133 0.000150935 0.000067842 0.000000000 1.000000000 2 1 0 -78.303307184 -0.000000051 0.000067889 0.000022575 0.000000000 1.000000000 3 2 0 -78.303307189 -0.000000006 0.000002132 0.000000934 0.000000000 1.000000000 4 3 0 -78.303307189 0.000000000 0.000000755 0.000000211 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3033071893 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.79% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 252.24%, TOTAL = 91.24% NSERCH= 9 ENERGY= -78.3033072 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000075 0.0046405 -0.0022599 2 C 6.0 -0.0000014 -0.0050964 0.0008277 3 H 1.0 0.0000055 -0.0030246 0.0017207 4 H 1.0 0.0000055 0.0000265 0.0000083 5 H 1.0 0.0000129 -0.0000054 0.0000193 6 H 1.0 0.0000031 -0.0000239 0.0000206 7 H 1.0 -0.0000091 0.0034690 -0.0003623 8 H 1.0 -0.0000091 0.0000143 0.0000255 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5439787 -0.0000138 2 STRETCH 3 1 1.0856098 -0.0000209 3 BEND 3 1 2 110.9568899 -0.0000001 4 STRETCH 4 1 1.0853544 0.0000032 5 BEND 4 1 2 111.3213329 -0.0000145 6 TORSION 4 1 2 3 121.2084204 -0.0000520 7 STRETCH 5 1 1.0860503 0.0000009 8 BEND 5 1 2 110.6585471 -0.0000289 9 TORSION 5 1 2 3 -118.7779276 0.0000370 10 STRETCH 6 2 1.0853629 0.0000128 11 BEND 6 2 1 111.3248030 -0.0000035 12 TORSION 6 2 1 3 145.6987311 -0.0000554 13 STRETCH 7 2 1.0855973 -0.0000345 14 BEND 7 2 1 110.9529293 -0.0000117 15 TORSION 7 2 1 3 24.4897920 -0.0066819 16 STRETCH 8 2 1.0860435 -0.0000056 17 BEND 8 2 1 110.6607859 -0.0000159 18 TORSION 8 2 1 3 -94.2815539 0.0000558 MAXIMUM GRADIENT = 0.0000558 RMS GRADIENT = 0.0000276 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7719830901 0.0020969136 0.0026107200 C 6.0 0.7719774255 -0.0023534769 -0.0034079879 H 1.0 -1.1553804043 0.5094614005 0.8824608899 H 1.0 -1.1686584614 0.4908446182 -0.8815660337 H 1.0 -1.1579819004 -1.0127958560 0.0250360328 H 1.0 1.1623331245 -0.9142079020 -0.4440399533 H 1.0 1.1643958812 0.0931285401 1.0042687512 H 1.0 1.1553592073 0.8366241323 -0.5766666848 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9176968 1.5439787 2 STRETCH 3 1 2.0515051 1.0856098 3 BEND 3 1 2 1.9365631 110.9568899 4 STRETCH 4 1 2.0510226 1.0853544 5 BEND 4 1 2 1.9429238 111.3213329 6 TORSION 4 1 2 3 2.1154860 121.2084204 7 STRETCH 5 1 2.0523377 1.0860503 8 BEND 5 1 2 1.9313560 110.6585471 9 TORSION 5 1 2 3 -2.0730659 -118.7779276 10 STRETCH 6 2 2.0510386 1.0853629 11 BEND 6 2 1 1.9429844 111.3248030 12 TORSION 6 2 1 3 2.5429226 145.6987311 13 STRETCH 7 2 2.0514816 1.0855973 14 BEND 7 2 1 1.9364939 110.9529293 15 TORSION 7 2 1 3 0.4274275 24.4897920 16 STRETCH 8 2 2.0523248 1.0860435 17 BEND 8 2 1 1.9313951 110.6607859 18 TORSION 8 2 1 3 -1.6455235 -94.2815539 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5439787 H 1 1.0856098 2 110.9568899 H 1 1.0853544 2 111.3213329 3 121.2084204 0 H 1 1.0860503 2 110.6585471 3 -118.7779276 0 H 2 1.0853629 1 111.3248030 3 145.6987311 0 H 2 1.0855973 1 110.9529293 3 24.4897920 0 H 2 1.0860435 1 110.6607859 3 -94.2815539 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5439787 * 1.0856098 * 1.0853544 * 2 C 1.5439787 * 0.0000000 2.1820693 * 2.1864294 * 3 H 1.0856098 * 2.1820693 * 0.0000000 1.7641751 * 4 H 1.0853544 * 2.1864294 * 1.7641751 * 0.0000000 5 H 1.0860503 * 2.1786569 * 1.7471266 * 1.7558405 * 6 H 2.1864790 * 1.0853629 * 3.0262576 2.7566508 * 7 H 2.1820103 * 1.0855973 * 2.3599856 * 3.0261681 8 H 2.1786799 * 1.0860435 * 2.7523819 * 2.3693006 * H H H H 1 C 1.0860503 * 2.1864790 * 2.1820103 * 2.1786799 * 2 C 2.1786569 * 1.0853629 * 1.0855973 * 1.0860435 * 3 H 1.7471266 * 3.0262576 2.3599856 * 2.7523819 * 4 H 1.7558405 * 2.7566508 * 3.0261681 2.3693006 * 5 H 0.0000000 2.3693066 * 2.7523452 * 3.0222421 6 H 2.3693066 * 0.0000000 1.7641794 * 1.7558620 * 7 H 2.7523452 * 1.7641794 * 0.0000000 1.7470616 * 8 H 3.0222421 1.7558620 * 1.7470616 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1954765921 ELECTRONIC ENERGY = -120.4987837814 TOTAL ENERGY = -78.3033071893 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0347 -11.0344 -0.9790 -0.8131 -0.5719 A A A A A 1 C 1 S -0.702262 0.700570 0.165380 0.145596 0.000263 2 C 1 S -0.030707 0.022712 -0.454955 -0.437077 -0.000988 3 C 1 X -0.002566 -0.003344 -0.056421 0.148073 0.002320 4 C 1 Y 0.000064 -0.000046 0.001050 0.001471 0.118185 5 C 1 Z -0.000027 0.000047 -0.000472 -0.001620 0.381709 6 C 2 S 0.699848 0.702981 0.165381 -0.145595 0.000271 7 C 2 S 0.030629 0.022817 -0.454958 0.437072 -0.001015 8 C 2 X -0.002577 0.003335 0.056416 0.148082 0.001324 9 C 2 Y 0.000075 0.000056 -0.001293 0.001735 0.126048 10 C 2 Z 0.000008 -0.000017 -0.000277 -0.000813 0.379219 11 H 3 S 0.005048 -0.004893 -0.112385 -0.168844 0.305279 12 H 4 S 0.005039 -0.004888 -0.112146 -0.168811 -0.216085 13 H 5 S 0.005045 -0.004903 -0.112338 -0.169020 -0.089197 14 H 6 S -0.005022 -0.004905 -0.112143 0.168806 -0.216764 15 H 7 S -0.005031 -0.004910 -0.112390 0.168846 0.305089 16 H 8 S -0.005029 -0.004921 -0.112339 0.169023 -0.088328 6 7 8 9 10 -0.5704 -0.4712 -0.4601 -0.4583 0.6409 A A A A A 1 C 1 S -0.000837 -0.022219 -0.000051 -0.001695 -0.009345 2 C 1 S 0.002833 0.094251 0.000142 0.007060 0.054789 3 C 1 X -0.001547 0.539578 -0.002748 0.023564 0.046219 4 C 1 Y 0.378707 -0.017071 -0.135793 0.389560 0.668034 5 C 1 Z -0.129340 0.001826 -0.385324 -0.122891 -0.257273 6 C 2 S 0.000838 -0.022221 0.000086 -0.001697 0.009363 7 C 2 S -0.002839 0.094259 -0.000290 0.007069 -0.054899 8 C 2 X -0.001462 -0.539585 0.001629 -0.023542 0.046551 9 C 2 Y 0.383216 0.016597 0.114092 -0.388190 0.693462 10 C 2 Z -0.115199 -0.003316 0.392261 0.127297 -0.177423 11 H 3 S 0.063028 -0.147781 -0.380299 0.084225 -0.141874 12 H 4 S 0.235101 -0.156527 0.260357 0.275294 -0.544006 13 H 5 S -0.298202 -0.126482 0.119871 -0.379946 0.663571 14 H 6 S -0.234469 -0.156799 -0.261206 0.274335 0.544380 15 H 7 S -0.063915 -0.147395 0.380143 0.085626 0.141411 16 H 8 S 0.298466 -0.126592 -0.118350 -0.380380 -0.663303 11 12 13 14 15 0.6419 0.6823 0.7363 0.7862 0.8023 A A A A A 1 C 1 S 0.000104 0.101566 -0.149409 0.175575 -0.004474 2 C 1 S -0.000621 -0.584214 0.968074 -1.121791 0.029032 3 C 1 X -0.004412 -0.972251 -0.443352 0.234175 -0.010408 4 C 1 Y -0.285616 0.039607 0.020336 0.032271 -0.787945 5 C 1 Z -0.660046 -0.006394 -0.005172 0.028314 0.324490 6 C 2 S 0.000002 -0.101581 -0.149369 -0.175594 -0.004599 7 C 2 S -0.000037 0.584309 0.967825 1.121924 0.029839 8 C 2 X -0.002754 -0.972218 0.443415 0.233899 0.011218 9 C 2 Y -0.149283 0.038801 -0.020749 0.008531 0.829269 10 C 2 Z -0.703564 -0.008739 0.003567 -0.043476 -0.195649 11 H 3 S 0.702824 -0.058302 -0.523644 0.511440 0.071071 12 H 4 S -0.443976 -0.077142 -0.539574 0.556959 0.539161 13 H 5 S -0.257917 -0.009583 -0.500679 0.570716 -0.659922 14 H 6 S -0.443609 0.077424 -0.539503 -0.557448 0.537004 15 H 7 S 0.702890 0.057724 -0.523422 -0.511723 0.073418 16 H 8 S -0.258505 0.009729 -0.500714 -0.570153 -0.661306 16 0.8060 A 1 C 1 S -0.008579 2 C 1 S 0.054955 3 C 1 X -0.002698 4 C 1 Y 0.292242 5 C 1 Z 0.802424 6 C 2 S 0.008624 7 C 2 S -0.055256 8 C 2 X -0.010613 9 C 2 Y -0.230206 10 C 2 Z -0.822455 11 H 3 S -0.713476 12 H 4 S 0.421579 13 H 5 S 0.214664 14 H 6 S -0.423596 15 H 7 S 0.713296 16 H 8 S -0.211961 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.2114107103 TWO ELECTRON ENERGY = 67.7126269289 NUCLEAR REPULSION ENERGY = 42.1954765921 ------------------ TOTAL ENERGY = -78.3033071893 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7126269289 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8870307559 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1954765921 ------------------ TOTAL POTENTIAL ENERGY = -155.9789272349 TOTAL KINETIC ENERGY = 77.6756200456 VIRIAL RATIO (V/T) = 2.0080808772 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.004833 0.998144 0.719664 0.577634 0.557635 2 0.997940 1.005038 0.719671 0.577630 0.557708 3 -0.000464 -0.000528 0.093595 0.140662 0.278999 4 -0.000464 -0.000528 0.093036 0.140530 0.139322 5 -0.000463 -0.000529 0.093699 0.141176 0.023970 6 -0.000461 -0.000531 0.093031 0.140523 0.140202 7 -0.000461 -0.000532 0.093604 0.140665 0.278656 8 -0.000460 -0.000533 0.093701 0.141180 0.023507 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.558322 0.835752 0.461915 0.462403 2 0.558246 0.835749 0.461817 0.462507 3 0.011616 0.057469 0.343015 0.016768 4 0.165050 0.064139 0.161313 0.178398 5 0.265091 0.042643 0.033852 0.342331 6 0.164166 0.064355 0.162355 0.177155 7 0.011948 0.057179 0.342743 0.017330 8 0.265562 0.042714 0.032990 0.343108 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98531 2 C 1 S 1.18207 1.01170 3 C 1 X 0.96275 0.99869 4 C 1 Y 1.02067 1.04596 5 C 1 Z 1.01881 1.04375 6 C 2 S 1.99201 1.98531 7 C 2 S 1.18207 1.01170 8 C 2 X 0.96275 0.99869 9 C 2 Y 1.01951 1.04457 10 C 2 Z 1.01997 1.04514 11 H 3 S 0.94113 0.97143 12 H 4 S 0.94080 0.97120 13 H 5 S 0.94177 0.97195 14 H 6 S 0.94079 0.97120 15 H 7 S 0.94113 0.97143 16 H 8 S 0.94177 0.97195 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7215103 2 0.3600019 4.7215140 3 0.3852175 -0.0202081 0.6238331 4 0.3856983 -0.0200733 -0.0217453 0.6223225 5 0.3845349 -0.0203808 -0.0226859 -0.0222211 0.6256867 6 -0.0200706 0.3856996 0.0016847 0.0004730 -0.0053431 7 -0.0202113 0.3852161 -0.0054278 0.0016851 0.0004623 8 -0.0203794 0.3845362 0.0004623 -0.0053433 0.0017170 6 7 8 6 0.6223158 7 -0.0217443 0.6238405 8 -0.0222205 -0.0226893 0.6256869 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176302 -0.176302 6.085415 -0.085415 2 C 6.176306 -0.176306 6.085418 -0.085418 3 H 0.941131 0.058869 0.971432 0.028568 4 H 0.940796 0.059204 0.971200 0.028800 5 H 0.941770 0.058230 0.971951 0.028049 6 H 0.940795 0.059205 0.971199 0.028801 7 H 0.941131 0.058869 0.971433 0.028567 8 H 0.941770 0.058230 0.971952 0.028048 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.544 1.006 1 3 1.086 0.985 1 4 1.085 0.985 1 5 1.086 0.985 2 6 1.085 0.985 2 7 1.086 0.985 2 8 1.086 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.996 0.996 0.000 5 H 0.997 0.997 0.000 6 H 0.996 0.996 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000016 0.001030 0.003213 0.003374 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.14% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.12% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3033071893 -7.493417952E-06 4.640528622E-03-2.259876212E-03-1.405332363E-06-5.096406036E-03 8.277394603E-04 5.507148080E-06-3.024605527E-03 1.720695486E-03 5.528682299E-06 2.651132471E-05 8.276603631E-06 1.293345775E-05-5.403080478E-06 1.933624170E-05 3.097076641E-06-2.394270466E-05 2.064322354E-05-9.088544013E-06 3.469044533E-03 -3.623081450E-04-9.079069773E-06 1.427286896E-05 2.549334137E-05 1.604635967E-05 1.029952360E-03 3.213196263E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.10% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -35.51695 COORD 2= 0.00000 HAS ENERGY VALUE -78.3033071893 C -0.7719830901 0.0020969136 0.0026107200 C 0.7719774255 -0.0023534769 -0.0034079879 H -1.1553804043 0.5094614005 0.8824608899 H -1.1686584614 0.4908446182 -0.8815660337 H -1.1579819004 -1.0127958560 0.0250360328 H 1.1623331245 -0.9142079020 -0.4440399533 H 1.1643958812 0.0931285401 1.0042687512 H 1.1553592073 0.8366241323 -0.5766666848 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.04611242 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00115393 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000355 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.4808559 27.5510160 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7660670298 0.0009045769 -0.0001969584 C 6.0 0.7650290612 -0.0398692496 -0.0007275498 H 1.0 -1.1460613386 0.7135608255 0.7676466340 H 1.0 -1.1570481556 0.3252579669 -0.9920888023 H 1.0 -1.1921497531 -1.0040413669 0.2241585018 H 1.0 1.1450143412 -0.7528686313 -0.7682569983 H 1.0 1.1714920354 0.2169602857 1.0046317058 H 1.0 1.1911117846 0.9650766942 -0.2250830100 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.4808559 27.5510160 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 27.5510160 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.01% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04827005E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.81% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.239139726 -78.239139726 0.073818104 0.048210963 0.000000000 1.000000000 2 1 0 -78.257595592 -0.018455865 0.039477662 0.017280025 0.000000000 1.000000000 3 2 0 -78.260184735 -0.002589143 0.001757859 0.001094024 0.000000000 1.000000000 4 3 0 -78.260200027 -0.000015292 0.000908380 0.000362644 0.000000000 1.000000000 5 4 0 -78.260201923 -0.000001896 0.000094508 0.000050602 0.000000000 1.000000000 6 5 0 -78.260201959 -0.000000036 0.000042894 0.000014997 0.000000000 1.000000000 7 6 0 -78.260201963 -0.000000004 0.000002636 0.000001594 0.000000000 1.000000000 8 7 0 -78.260201963 0.000000000 0.000000952 0.000000493 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2602019627 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 242.06%, TOTAL = 91.25% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.17% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.89% NSERCH= 0 ENERGY= -78.2602020 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0273864 -0.0013267 -0.0005870 2 C 6.0 -0.0279880 -0.0865246 -0.0052087 3 H 1.0 -0.0079376 0.0151808 0.0166975 4 H 1.0 -0.0075082 0.0078948 -0.0203680 5 H 1.0 -0.0085963 -0.0209041 0.0042213 6 H 1.0 -0.0071601 -0.0045416 -0.0417314 7 H 1.0 0.0051281 0.0795715 -0.0029647 8 H 1.0 0.0266757 0.0106499 0.0499409 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0033206 2 STRETCH 3 1 1.1143870 0.0239198 3 BEND 3 1 2 110.9854990 -0.0005001 4 STRETCH 4 1 1.1144150 0.0230606 5 BEND 4 1 2 110.9869450 -0.0012420 6 TORSION 4 1 2 3 119.9932530 -0.0023393 7 STRETCH 5 1 1.1143600 0.0229883 8 BEND 5 1 2 110.9948120 -0.0004468 9 TORSION 5 1 2 3 -120.0061940 -0.0008523 10 STRETCH 6 2 1.1143870 0.0292066 11 BEND 6 2 1 110.9854990 -0.0394306 12 TORSION 6 2 1 3 179.9743770 0.0485532 13 STRETCH 7 2 1.1144150 0.0175340 14 BEND 7 2 1 110.9869450 -0.0073776 15 TORSION 7 2 1 3 27.5510160 -0.1528992 16 STRETCH 8 2 1.1143600 0.0097492 17 BEND 8 2 1 110.9948120 0.0515906 18 TORSION 8 2 1 3 -59.9938060 0.1007076 MAXIMUM GRADIENT = 0.1007076 RMS GRADIENT = 0.0330634 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.559389 TRIM/QA LAMBDA FOR NON-TS MODES = -0.21473908 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00947055 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003006 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 1160.32%, TOTAL = 91.54% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7669025610 0.0068275436 0.0001473424 C 6.0 0.7670176987 -0.0406637369 0.0055551299 H 1.0 -1.1414890376 0.6632676215 0.7871743709 H 1.0 -1.1463466341 0.3746229781 -0.9555040227 H 1.0 -1.1907166813 -0.9860935923 0.1646050781 H 1.0 1.2264398660 -0.7478786941 -0.6787281605 H 1.0 1.1799704505 0.1533154199 1.0036085346 H 1.0 1.0707711119 0.9456481143 -0.3890540936 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9000962 1.5346648 2 STRETCH 3 1 2.0620022 1.0911646 3 BEND 3 1 2 1.9382060 111.0510248 4 STRETCH 4 1 2.0636301 1.0920260 5 BEND 4 1 2 1.9399279 111.1496822 6 TORSION 4 1 2 3 2.0993110 120.2816595 7 STRETCH 5 1 2.0636615 1.0920426 8 BEND 5 1 2 1.9382467 111.0533581 9 TORSION 5 1 2 3 -2.0926693 -119.9011175 10 STRETCH 6 2 2.0523029 1.0860319 11 BEND 6 2 1 2.0272352 116.1520216 12 TORSION 6 2 1 3 3.0366713 173.9884501 13 STRETCH 7 2 2.0737697 1.0973917 14 BEND 7 2 1 1.9539594 111.9536257 15 TORSION 7 2 1 3 0.4808559 27.5510160 16 STRETCH 8 2 2.0879495 1.1048953 17 BEND 8 2 1 1.8192441 104.2350096 18 TORSION 8 2 1 3 -1.2637866 -72.4096375 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5346648 H 1 1.0911646 2 111.0510248 H 1 1.0920260 2 111.1496822 3 120.2816595 0 H 1 1.0920426 2 111.0533581 3 -119.9011175 0 H 2 1.0860319 1 116.1520216 3 173.9884501 0 H 2 1.0973917 1 111.9536257 3 27.5510160 0 H 2 1.1048953 1 104.2350096 3 -72.4096375 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5346648 * 1.0911646 * 1.0920260 * 2 C 1.5346648 * 0.0000000 2.1791847 * 2.1810687 * 3 H 1.0911646 * 2.1791847 * 0.0000000 1.7664278 * 4 H 1.0920260 * 2.1810687 * 1.7664278 * 0.0000000 5 H 1.0920426 * 2.1798758 * 1.7636350 * 1.7629982 * 6 H 2.2369326 * 1.0860319 * 3.1220653 2.6394565 * 7 H 2.1951555 * 1.0973917 * 2.3866439 * 3.0494016 8 H 2.0999777 * 1.1048953 * 2.5213780 * 2.3585051 * H H H H 1 C 1.0920426 * 2.2369326 * 2.1951555 * 2.0999777 * 2 C 2.1798758 * 1.0860319 * 1.0973917 * 1.1048953 * 3 H 1.7636350 * 3.1220653 2.3866439 * 2.5213780 * 4 H 1.7629982 * 2.6394565 * 3.0494016 2.3585051 * 5 H 0.0000000 2.5711093 * 2.7608581 * 3.0253085 6 H 2.5711093 * 0.0000000 1.9090749 * 1.7251600 * 7 H 2.7608581 * 1.9090749 * 0.0000000 1.6059965 * 8 H 3.0253085 1.7251600 * 1.6059965 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.50% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07340127E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9099 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.30% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.286181818 -78.286181818 0.024075014 0.011497456 0.000000000 1.000000000 2 1 0 -78.288137795 -0.001955976 0.010686956 0.003686148 0.000000000 1.000000000 3 2 0 -78.288342294 -0.000204499 0.000655149 0.000256151 0.000000000 1.000000000 4 3 0 -78.288343029 -0.000000735 0.000105869 0.000050370 0.000000000 1.000000000 5 4 0 -78.288343070 -0.000000041 0.000019909 0.000010930 0.000000000 1.000000000 6 5 0 -78.288343071 -0.000000001 0.000002329 0.000001096 0.000000000 1.000000000 7 6 0 -78.288343071 0.000000000 0.000000668 0.000000260 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2883430715 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.11% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.03% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 251.58%, TOTAL = 91.47% NSERCH= 1 ENERGY= -78.2883431 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0108344 0.0178039 -0.0014471 2 C 6.0 -0.0108496 -0.0875385 0.0071050 3 H 1.0 -0.0037448 0.0019395 0.0037526 4 H 1.0 -0.0031042 0.0024721 -0.0040335 5 H 1.0 0.0002204 -0.0046455 -0.0003122 6 H 1.0 0.0002765 0.0135864 -0.0195767 7 H 1.0 0.0011913 0.0439582 0.0017331 8 H 1.0 0.0051761 0.0124239 0.0127789 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5346648 -0.0036528 2 STRETCH 3 1 1.0911646 0.0051590 3 BEND 3 1 2 111.0510248 0.0042791 4 STRETCH 4 1 1.0920260 0.0054411 5 BEND 4 1 2 111.1496822 0.0027222 6 TORSION 4 1 2 3 120.2816595 -0.0015776 7 STRETCH 5 1 1.0920426 0.0040913 8 BEND 5 1 2 111.0533581 -0.0040526 9 TORSION 5 1 2 3 -119.9011175 -0.0020487 10 STRETCH 6 2 1.0860319 0.0036044 11 BEND 6 2 1 116.1520216 -0.0041195 12 TORSION 6 2 1 3 173.9884501 0.0432386 13 STRETCH 7 2 1.0973917 0.0097947 14 BEND 7 2 1 111.9536257 -0.0085531 15 TORSION 7 2 1 3 27.5510160 -0.0821403 16 STRETCH 8 2 1.1048953 0.0079496 17 BEND 8 2 1 104.2350096 0.0062025 18 TORSION 8 2 1 3 -72.4096375 0.0334041 MAXIMUM GRADIENT = 0.0432386 RMS GRADIENT = 0.0137866 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0281411087 PREDICTED ENERGY CHANGE WAS -0.0306620230 RATIO= 0.918 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.307552 RADIUS OF STEP TAKEN= 0.30755 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00666359 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002048 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.42% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727964841 0.0043216716 -0.0013545575 C 6.0 0.7694637826 -0.0234189892 0.0050239086 H 1.0 -1.1238757553 0.5990353714 0.8297059079 H 1.0 -1.1319147684 0.4234209793 -0.9304524806 H 1.0 -1.2079880417 -0.9830236364 0.1021516655 H 1.0 1.2389879008 -0.8249090180 -0.5452078395 H 1.0 1.2230113677 0.0988433705 0.9719689131 H 1.0 1.0414612036 0.9140215071 -0.4718564325 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9149459 1.5425229 2 STRETCH 3 1 2.0419560 1.0805566 3 BEND 3 1 2 1.9087617 109.3639913 4 STRETCH 4 1 2.0421576 1.0806633 5 BEND 4 1 2 1.9206772 110.0466953 6 TORSION 4 1 2 3 2.1079207 120.7749611 7 STRETCH 5 1 2.0483759 1.0839539 8 BEND 5 1 2 1.9656152 112.6214535 9 TORSION 5 1 2 3 -2.0805907 -119.2090662 10 STRETCH 6 2 2.0401991 1.0796269 11 BEND 6 2 1 2.0331593 116.4914452 12 TORSION 6 2 1 3 2.7942982 160.1014921 13 STRETCH 7 2 2.0314654 1.0750052 14 BEND 7 2 1 2.0081072 115.0560672 15 TORSION 7 2 1 3 0.4808559 27.5510160 16 STRETCH 8 2 2.0529351 1.0863665 17 BEND 8 2 1 1.8059548 103.4735901 18 TORSION 8 2 1 3 -1.4250742 -81.6507363 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5425229 H 1 1.0805566 2 109.3639913 H 1 1.0806633 2 110.0466953 3 120.7749611 0 H 1 1.0839539 2 112.6214535 3 -119.2090662 0 H 2 1.0796269 1 116.4914452 3 160.1014921 0 H 2 1.0750052 1 115.0560672 3 27.5510160 0 H 2 1.0863665 1 103.4735901 3 -81.6507363 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5425229 * 1.0805566 * 1.0806633 * 2 C 1.5425229 * 0.0000000 2.1569155 * 2.1656460 * 3 H 1.0805566 * 2.1569155 * 0.0000000 1.7689157 * 4 H 1.0806633 * 2.1656460 * 1.7689157 * 0.0000000 5 H 1.0839539 * 2.2001342 * 1.7433648 * 1.7464664 * 6 H 2.2429169 * 1.0796269 * 3.0823903 2.7070132 * 7 H 2.2225080 * 1.0750052 * 2.4038116 * 3.0447060 8 H 2.0833763 * 1.0863665 * 2.5459703 * 2.2747664 * H H H H 1 C 1.0839539 * 2.2429169 * 2.2225080 * 2.0833763 * 2 C 2.2001342 * 1.0796269 * 1.0750052 * 1.0863665 * 3 H 1.7433648 * 3.0823903 2.4038116 * 2.5459703 * 4 H 1.7464664 * 2.7070132 * 3.0447060 2.2747664 * 5 H 0.0000000 2.5360926 * 2.7994243 * 2.9980473 * 6 H 2.5360926 * 0.0000000 1.7763443 * 1.7516497 * 7 H 2.7994243 * 1.7763443 * 0.0000000 1.6679651 * 8 H 2.9980473 * 1.7516497 * 1.6679651 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.39% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08506814E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.19% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.296521376 -78.296521376 0.023813934 0.013552786 0.000000000 1.000000000 2 1 0 -78.298502946 -0.001981570 0.011012421 0.004484728 0.000000000 1.000000000 3 2 0 -78.298703008 -0.000200062 0.000584305 0.000186975 0.000000000 1.000000000 4 3 0 -78.298703533 -0.000000525 0.000170598 0.000052252 0.000000000 1.000000000 5 4 0 -78.298703561 -0.000000028 0.000009637 0.000004465 0.000000000 1.000000000 6 5 0 -78.298703561 0.000000000 0.000002923 0.000001215 0.000000000 1.000000000 7 6 0 -78.298703561 0.000000000 0.000000336 0.000000217 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2987035614 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.99% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 782.66%, TOTAL = 91.60% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.35% NSERCH= 2 ENERGY= -78.2987036 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0058431 0.0195539 -0.0085893 2 C 6.0 0.0006710 -0.0412049 0.0141833 3 H 1.0 0.0035327 -0.0058509 -0.0002433 4 H 1.0 0.0020729 -0.0030373 0.0023479 5 H 1.0 -0.0003896 0.0029525 -0.0010737 6 H 1.0 0.0040536 0.0074780 -0.0001767 7 H 1.0 0.0041822 0.0165248 -0.0153912 8 H 1.0 -0.0082796 0.0035838 0.0089431 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5425229 0.0009032 2 STRETCH 3 1 1.0805566 -0.0045551 3 BEND 3 1 2 109.3639913 -0.0046013 4 STRETCH 4 1 1.0806633 -0.0038854 5 BEND 4 1 2 110.0466953 -0.0017501 6 TORSION 4 1 2 3 120.7749611 0.0034341 7 STRETCH 5 1 1.0839539 -0.0026355 8 BEND 5 1 2 112.6214535 0.0032417 9 TORSION 5 1 2 3 -119.2090662 -0.0014297 10 STRETCH 6 2 1.0796269 -0.0036986 11 BEND 6 2 1 116.4914452 0.0126913 12 TORSION 6 2 1 3 160.1014921 0.0081676 13 STRETCH 7 2 1.0750052 -0.0102002 14 BEND 7 2 1 115.0560672 0.0182550 15 TORSION 7 2 1 3 27.5510160 -0.0340656 16 STRETCH 8 2 1.0863665 -0.0029062 17 BEND 8 2 1 103.4735901 -0.0161040 18 TORSION 8 2 1 3 -81.6507363 0.0190858 MAXIMUM GRADIENT = 0.0190858 RMS GRADIENT = 0.0088286 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0103604900 PREDICTED ENERGY CHANGE WAS -0.0089192548 RATIO= 1.162 NR STEP HAS LENGTH = 0.260535 RADIUS OF STEP TAKEN= 0.26054 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00523956 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000948 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.30% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7718406294 0.0004157368 0.0007292676 C 6.0 0.7727902285 -0.0061227505 0.0009189068 H 1.0 -1.1403789931 0.5428827789 0.8627496985 H 1.0 -1.1413984369 0.4759427751 -0.8977937421 H 1.0 -1.1880746180 -0.9985891510 0.0635691668 H 1.0 1.1930258597 -0.8761510362 -0.4864330401 H 1.0 1.1602362668 0.0725933764 1.0095676497 H 1.0 1.1052832066 0.8512737715 -0.5712841943 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9189555 1.5446447 2 STRETCH 3 1 2.0468187 1.0831298 3 BEND 3 1 2 1.9201307 110.0153840 4 STRETCH 4 1 2.0440885 1.0816850 5 BEND 4 1 2 1.9215545 110.0969634 6 TORSION 4 1 2 3 2.0958195 120.0816115 7 STRETCH 5 1 2.0485977 1.0840712 8 BEND 5 1 2 1.9606392 112.3363508 9 TORSION 5 1 2 3 -2.0683942 -118.5102604 10 STRETCH 6 2 2.0449763 1.0821549 11 BEND 6 2 1 1.9732495 113.0588701 12 TORSION 6 2 1 3 2.6426845 151.4146683 13 STRETCH 7 2 2.0472660 1.0833665 14 BEND 7 2 1 1.9363164 110.9427591 15 TORSION 7 2 1 3 0.4808559 27.5510160 16 STRETCH 8 2 2.0467547 1.0830959 17 BEND 8 2 1 1.8792287 107.6718723 18 TORSION 8 2 1 3 -1.5982090 -91.5706296 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5446447 H 1 1.0831298 2 110.0153840 H 1 1.0816850 2 110.0969634 3 120.0816115 0 H 1 1.0840712 2 112.3363508 3 -118.5102604 0 H 2 1.0821549 1 113.0588701 3 151.4146683 0 H 2 1.0833665 1 110.9427591 3 27.5510160 0 H 2 1.0830959 1 107.6718723 3 -91.5706296 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5446447 * 1.0831298 * 1.0816850 * 2 C 1.5446447 * 0.0000000 2.1689573 * 2.1689144 * 3 H 1.0831298 * 2.1689573 * 0.0000000 1.7618159 * 4 H 1.0816850 * 2.1689144 * 1.7618159 * 0.0000000 5 H 1.0840712 * 2.1986145 * 1.7369802 * 1.7608639 * 6 H 2.2059911 * 1.0821549 * 3.0461007 2.7289031 * 7 H 2.1807993 * 1.0833665 * 2.3527767 * 3.0163290 8 H 2.1388672 * 1.0830959 * 2.6822671 * 2.3010998 * H H H H 1 C 1.0840712 * 2.2059911 * 2.1807993 * 2.1388672 * 2 C 2.1986145 * 1.0821549 * 1.0833665 * 1.0830959 * 3 H 1.7369802 * 3.0461007 2.3527767 * 2.6822671 * 4 H 1.7608639 * 2.7289031 * 3.0163290 2.3010998 * 5 H 0.0000000 2.4468619 * 2.7489833 * 3.0140540 6 H 2.4468619 * 0.0000000 1.7717814 * 1.7317318 * 7 H 2.7489833 * 1.7717814 * 0.0000000 1.7630813 * 8 H 3.0140540 1.7317318 * 1.7630813 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.27% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08277362E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9062 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.05% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.300543641 -78.300543641 0.024240311 0.013023238 0.000000000 1.000000000 2 1 0 -78.302645139 -0.002101498 0.010507008 0.004173570 0.000000000 1.000000000 3 2 0 -78.302875139 -0.000230000 0.000500740 0.000224558 0.000000000 1.000000000 4 3 0 -78.302875535 -0.000000396 0.000189344 0.000050925 0.000000000 1.000000000 5 4 0 -78.302875562 -0.000000027 0.000010632 0.000005204 0.000000000 1.000000000 6 5 0 -78.302875562 0.000000000 0.000002082 0.000001090 0.000000000 1.000000000 7 6 0 -78.302875562 0.000000000 0.000000443 0.000000189 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3028755625 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 231.14%, TOTAL = 91.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.39% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.15% NSERCH= 3 ENERGY= -78.3028756 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0037108 0.0060681 -0.0057326 2 C 6.0 0.0063079 -0.0082066 0.0068793 3 H 1.0 0.0014392 -0.0049608 0.0006268 4 H 1.0 0.0035486 0.0001185 0.0022102 5 H 1.0 -0.0012263 0.0025977 0.0018952 6 H 1.0 0.0019736 0.0057858 -0.0017620 7 H 1.0 -0.0026620 0.0025985 -0.0004831 8 H 1.0 -0.0056702 -0.0040012 -0.0036338 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5446447 -0.0000344 2 STRETCH 3 1 1.0831298 -0.0024754 3 BEND 3 1 2 110.0153840 -0.0013354 4 STRETCH 4 1 1.0816850 -0.0029962 5 BEND 4 1 2 110.0969634 -0.0054824 6 TORSION 4 1 2 3 120.0816115 -0.0022058 7 STRETCH 5 1 1.0840712 -0.0018132 8 BEND 5 1 2 112.3363508 0.0042659 9 TORSION 5 1 2 3 -118.5102604 0.0038926 10 STRETCH 6 2 1.0821549 -0.0030917 11 BEND 6 2 1 113.0588701 0.0070229 12 TORSION 6 2 1 3 151.4146683 0.0082281 13 STRETCH 7 2 1.0833665 -0.0012130 14 BEND 7 2 1 110.9427591 -0.0049092 15 TORSION 7 2 1 3 27.5510160 -0.0050045 16 STRETCH 8 2 1.0830959 -0.0029883 17 BEND 8 2 1 107.6718723 -0.0101962 18 TORSION 8 2 1 3 -91.5706296 -0.0102489 MAXIMUM GRADIENT = 0.0102489 RMS GRADIENT = 0.0050472 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0041720010 PREDICTED ENERGY CHANGE WAS -0.0040550383 RATIO= 1.029 GDIIS STEP HAS LENGTH = 0.090511 RADIUS OF STEP TAKEN= 0.09051 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00088245 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000033 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 982.19%, TOTAL = 91.76% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7722760680 0.0010820033 0.0012050553 C 6.0 0.7726185174 -0.0017225590 -0.0017191361 H 1.0 -1.1517300824 0.5332861314 0.8678446211 H 1.0 -1.1736434005 0.4745391436 -0.8884735126 H 1.0 -1.1637337504 -1.0099069001 0.0407532620 H 1.0 1.1651671240 -0.9065952804 -0.4528134242 H 1.0 1.1724165045 0.0679041037 1.0058223020 H 1.0 1.1474461178 0.8483998656 -0.5670121076 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9194377 1.5448999 2 STRETCH 3 1 2.0512807 1.0854910 3 BEND 3 1 2 1.9304703 110.6077982 4 STRETCH 4 1 2.0499699 1.0847974 5 BEND 4 1 2 1.9489784 111.6682355 6 TORSION 4 1 2 3 2.1030204 120.4941937 7 STRETCH 5 1 2.0500713 1.0848510 8 BEND 5 1 2 1.9382240 111.0520575 9 TORSION 5 1 2 3 -2.0829697 -119.3453753 10 STRETCH 6 2 2.0496126 1.0846083 11 BEND 6 2 1 1.9435991 111.3600272 12 TORSION 6 2 1 3 2.5834269 148.0194555 13 STRETCH 7 2 2.0526167 1.0861980 14 BEND 7 2 1 1.9457158 111.4813061 15 TORSION 7 2 1 3 0.4808559 27.5510160 16 STRETCH 8 2 2.0551673 1.0875477 17 BEND 8 2 1 1.9222016 110.1340399 18 TORSION 8 2 1 3 -1.6061511 -92.0256769 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5448999 H 1 1.0854910 2 110.6077982 H 1 1.0847974 2 111.6682355 3 120.4941937 0 H 1 1.0848510 2 111.0520575 3 -119.3453753 0 H 2 1.0846083 1 111.3600272 3 148.0194555 0 H 2 1.0861980 1 111.4813061 3 27.5510160 0 H 2 1.0875477 1 110.1340399 3 -92.0256769 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5448999 * 1.0854910 * 1.0847974 * 2 C 1.5448999 * 0.0000000 2.1784152 * 2.1911399 * 3 H 1.0854910 * 2.1784152 * 0.0000000 1.7574370 * 4 H 1.0847974 * 2.1911399 * 1.7574370 * 0.0000000 5 H 1.0848510 * 2.1835063 * 1.7509052 * 1.7513254 * 6 H 2.1871664 * 1.0846083 * 3.0307439 2.7508847 * 7 H 2.1898745 * 1.0861980 * 2.3742948 * 3.0426478 8 H 2.1739714 * 1.0875477 * 2.7284284 * 2.3728813 * H H H H 1 C 1.0848510 * 2.1871664 * 2.1898745 * 2.1739714 * 2 C 2.1835063 * 1.0846083 * 1.0861980 * 1.0875477 * 3 H 1.7509052 * 3.0307439 2.3742948 * 2.7284284 * 4 H 1.7513254 * 2.7508847 * 3.0426478 2.3728813 * 5 H 0.0000000 2.3828682 * 2.7478415 * 3.0272488 6 H 2.3828682 * 0.0000000 1.7542291 * 1.7587960 * 7 H 2.7478415 * 1.7542291 * 0.0000000 1.7560197 * 8 H 3.0272488 1.7587960 * 1.7560197 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.70% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07828745E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9085 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.49% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303209938 -78.303209938 0.010554062 0.006214314 0.000000000 1.000000000 2 1 0 -78.303531694 -0.000321756 0.005152151 0.002071278 0.000000000 1.000000000 3 2 0 -78.303570123 -0.000038429 0.000174239 0.000099960 0.000000000 1.000000000 4 3 0 -78.303570206 -0.000000083 0.000064195 0.000020007 0.000000000 1.000000000 5 4 0 -78.303570211 -0.000000005 0.000002922 0.000001660 0.000000000 1.000000000 6 5 0 -78.303570211 0.000000000 0.000000835 0.000000334 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3035702109 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.23% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 247.50%, TOTAL = 91.66% NSERCH= 4 ENERGY= -78.3035702 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0005593 0.0024805 -0.0037592 2 C 6.0 0.0006578 -0.0044049 0.0024209 3 H 1.0 0.0005087 -0.0018206 0.0009794 4 H 1.0 -0.0012932 -0.0001788 0.0012768 5 H 1.0 -0.0001717 0.0011310 -0.0010512 6 H 1.0 0.0002501 0.0003167 0.0019246 7 H 1.0 0.0015446 0.0012406 -0.0001570 8 H 1.0 -0.0009369 0.0012354 -0.0016344 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5448999 0.0015136 2 STRETCH 3 1 1.0854910 -0.0002885 3 BEND 3 1 2 110.6077982 -0.0008955 4 STRETCH 4 1 1.0847974 -0.0006467 5 BEND 4 1 2 111.6682355 0.0033840 6 TORSION 4 1 2 3 120.4941937 -0.0008336 7 STRETCH 5 1 1.0848510 -0.0010304 8 BEND 5 1 2 111.0520575 0.0011904 9 TORSION 5 1 2 3 -119.3453753 -0.0019274 10 STRETCH 6 2 1.0846083 -0.0009742 11 BEND 6 2 1 111.3600272 0.0013219 12 TORSION 6 2 1 3 148.0194555 -0.0030192 13 STRETCH 7 2 1.0861980 0.0005024 14 BEND 7 2 1 111.4813061 0.0029970 15 TORSION 7 2 1 3 27.5510160 -0.0023897 16 STRETCH 8 2 1.0875477 0.0014923 17 BEND 8 2 1 110.1340399 -0.0031734 18 TORSION 8 2 1 3 -92.0256769 -0.0013143 MAXIMUM GRADIENT = 0.0033840 RMS GRADIENT = 0.0017796 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0006946484 PREDICTED ENERGY CHANGE WAS -0.0007542182 RATIO= 0.921 GDIIS STEP HAS LENGTH = 0.026723 RADIUS OF STEP TAKEN= 0.02672 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00006609 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000024 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.62% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7717050402 0.0013477421 0.0021440268 C 6.0 0.7710919844 -0.0019933826 -0.0025180342 H 1.0 -1.1541025097 0.5350860315 0.8667075519 H 1.0 -1.1629074639 0.4708915586 -0.8951481475 H 1.0 -1.1569523866 -1.0130196750 0.0496681646 H 1.0 1.1608992158 -0.9038566997 -0.4644905781 H 1.0 1.1654393661 0.0700798330 1.0055933152 H 1.0 1.1549233298 0.8485065601 -0.5578769942 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9154840 1.5428077 2 STRETCH 3 1 2.0515277 1.0856217 3 BEND 3 1 2 1.9344668 110.8367810 4 STRETCH 4 1 2.0515882 1.0856537 5 BEND 4 1 2 1.9377512 111.0249678 6 TORSION 4 1 2 3 2.1077836 120.7671016 7 STRETCH 5 1 2.0524334 1.0861010 8 BEND 5 1 2 1.9313731 110.6595253 9 TORSION 5 1 2 3 -2.0781416 -119.0687448 10 STRETCH 6 2 2.0516593 1.0856914 11 BEND 6 2 1 1.9413406 111.2306227 12 TORSION 6 2 1 3 2.5965138 148.7692842 13 STRETCH 7 2 2.0501507 1.0848930 14 BEND 7 2 1 1.9396381 111.1330756 15 TORSION 7 2 1 3 0.4808559 27.5510160 16 STRETCH 8 2 2.0519852 1.0858638 17 BEND 8 2 1 1.9319215 110.6909460 18 TORSION 8 2 1 3 -1.5948775 -91.3797512 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5428077 H 1 1.0856217 2 110.8367810 H 1 1.0856537 2 111.0249678 3 120.7671016 0 H 1 1.0861010 2 110.6595253 3 -119.0687448 0 H 2 1.0856914 1 111.2306227 3 148.7692842 0 H 2 1.0848930 1 111.1330756 3 27.5510160 0 H 2 1.0858638 1 110.6909460 3 -91.3797512 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5428077 * 1.0856217 * 1.0856537 * 2 C 1.5428077 * 0.0000000 2.1795369 * 2.1819172 * 3 H 1.0856217 * 2.1795369 * 0.0000000 1.7630468 * 4 H 1.0856537 * 2.1819172 * 1.7630468 * 0.0000000 5 H 1.0861010 * 2.1776714 * 1.7504836 * 1.7591776 * 6 H 2.1845142 * 1.0856914 * 3.0334597 2.7341317 * 7 H 2.1826963 * 1.0848930 * 2.3697668 * 3.0322709 8 H 2.1778885 * 1.0858638 * 2.7311671 * 2.3724849 * H H H H 1 C 1.0861010 * 2.1845142 * 2.1826963 * 2.1778885 * 2 C 2.1776714 * 1.0856914 * 1.0848930 * 1.0858638 * 3 H 1.7504836 * 3.0334597 2.3697668 * 2.7311671 * 4 H 1.7591776 * 2.7341317 * 3.0322709 2.3724849 * 5 H 0.0000000 2.3767019 * 2.7350322 * 3.0297129 6 H 2.3767019 * 0.0000000 1.7634397 * 1.7548600 * 7 H 2.7350322 * 1.7634397 * 0.0000000 1.7465675 * 8 H 3.0297129 1.7548600 * 1.7465675 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.58% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07935675E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9086 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.38% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303636608 -78.303636608 0.002368178 0.001083116 0.000000000 1.000000000 2 1 0 -78.303655869 -0.000019261 0.001138037 0.000348234 0.000000000 1.000000000 3 2 0 -78.303658006 -0.000002137 0.000052158 0.000025483 0.000000000 1.000000000 4 3 0 -78.303658010 -0.000000005 0.000008373 0.000005243 0.000000000 1.000000000 5 4 0 -78.303658011 0.000000000 0.000001310 0.000000569 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3036580108 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.24% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 890.16%, TOTAL = 91.84% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.59% NSERCH= 5 ENERGY= -78.3036580 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0005525 0.0031130 -0.0020142 2 C 6.0 -0.0007545 -0.0040467 0.0017346 3 H 1.0 0.0002741 -0.0024311 0.0015432 4 H 1.0 0.0004225 0.0007573 -0.0000561 5 H 1.0 0.0002925 -0.0002860 -0.0000402 6 H 1.0 0.0000749 -0.0001626 -0.0001230 7 H 1.0 0.0001016 0.0033803 -0.0010461 8 H 1.0 0.0001413 -0.0003243 0.0000018 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5428077 -0.0004358 2 STRETCH 3 1 1.0856217 -0.0000628 3 BEND 3 1 2 110.8367810 -0.0005538 4 STRETCH 4 1 1.0856537 0.0002216 5 BEND 4 1 2 111.0249678 -0.0011002 6 TORSION 4 1 2 3 120.7671016 -0.0012388 7 STRETCH 5 1 1.0861010 0.0001616 8 BEND 5 1 2 110.6595253 -0.0007683 9 TORSION 5 1 2 3 -119.0687448 -0.0001005 10 STRETCH 6 2 1.0856914 0.0002143 11 BEND 6 2 1 111.2306227 -0.0000042 12 TORSION 6 2 1 3 148.7692842 0.0000676 13 STRETCH 7 2 1.0848930 -0.0007105 14 BEND 7 2 1 111.1330756 0.0007773 15 TORSION 7 2 1 3 27.5510160 -0.0065917 16 STRETCH 8 2 1.0858638 -0.0002050 17 BEND 8 2 1 110.6909460 0.0004703 18 TORSION 8 2 1 3 -91.3797512 -0.0003357 MAXIMUM GRADIENT = 0.0012388 RMS GRADIENT = 0.0005506 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000877999 PREDICTED ENERGY CHANGE WAS -0.0000934476 RATIO= 0.940 GDIIS STEP HAS LENGTH = 0.009233 RADIUS OF STEP TAKEN= 0.00923 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000917 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.54% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7714437221 0.0017111574 0.0022759794 C 6.0 0.7717145785 -0.0023119656 -0.0027879838 H 1.0 -1.1559762199 0.5350874358 0.8662435954 H 1.0 -1.1657557929 0.4662908582 -0.8959358640 H 1.0 -1.1599169000 -1.0112849092 0.0507619311 H 1.0 1.1611030600 -0.9030930042 -0.4667598983 H 1.0 1.1630166578 0.0696671531 1.0074377293 H 1.0 1.1543041549 0.8504862639 -0.5556510749 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9161722 1.5431719 2 STRETCH 3 1 2.0517201 1.0857235 3 BEND 3 1 2 1.9369863 110.9811375 4 STRETCH 4 1 2.0511154 1.0854035 5 BEND 4 1 2 1.9408691 111.2036065 6 TORSION 4 1 2 3 2.1128493 121.0573471 7 STRETCH 5 1 2.0522663 1.0860126 8 BEND 5 1 2 1.9341571 110.8190380 9 TORSION 5 1 2 3 -2.0771624 -119.0126397 10 STRETCH 6 2 2.0512886 1.0854952 11 BEND 6 2 1 1.9415120 111.2404423 12 TORSION 6 2 1 3 2.5986619 148.8923591 13 STRETCH 7 2 2.0517712 1.0857506 14 BEND 7 2 1 1.9360310 110.9264055 15 TORSION 7 2 1 3 0.4808559 27.5510160 16 STRETCH 8 2 2.0521566 1.0859545 17 BEND 8 2 1 1.9304258 110.6052500 18 TORSION 8 2 1 3 -1.5915057 -91.1865585 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5431719 H 1 1.0857235 2 110.9811375 H 1 1.0854035 2 111.2036065 3 121.0573471 0 H 1 1.0860126 2 110.8190380 3 -119.0126397 0 H 2 1.0854952 1 111.2404423 3 148.8923591 0 H 2 1.0857506 1 110.9264055 3 27.5510160 0 H 2 1.0859545 1 110.6052500 3 -91.1865585 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5431719 * 1.0857235 * 1.0854035 * 2 C 1.5431719 * 0.0000000 2.1817438 * 2.1842832 * 3 H 1.0857235 * 2.1817438 * 0.0000000 1.7635490 * 4 H 1.0854035 * 2.1842832 * 1.7635490 * 0.0000000 5 H 1.0860126 * 2.1799299 * 1.7482258 * 1.7548507 * 6 H 2.1848117 * 1.0854952 * 3.0354765 2.7338025 * 7 H 2.1810789 * 1.0857506 * 2.3694471 * 3.0336978 8 H 2.1772016 * 1.0859545 * 2.7310541 * 2.3761477 * H H H H 1 C 1.0860126 * 2.1848117 * 2.1810789 * 2.1772016 * 2 C 2.1799299 * 1.0854952 * 1.0857506 * 1.0859545 * 3 H 1.7482258 * 3.0354765 2.3694471 * 2.7310541 * 4 H 1.7548507 * 2.7338025 * 3.0336978 2.3761477 * 5 H 0.0000000 2.3804764 * 2.7349052 * 3.0314267 6 H 2.3804764 * 0.0000000 1.7662176 * 1.7558440 * 7 H 2.7349052 * 1.7662176 * 0.0000000 1.7472839 * 8 H 3.0314267 1.7558440 * 1.7472839 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.51% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07899227E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.1 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.31% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303663245 -78.303663245 0.000824027 0.000471010 0.000000000 1.000000000 2 1 0 -78.303665767 -0.000002523 0.000374970 0.000153973 0.000000000 1.000000000 3 2 0 -78.303666013 -0.000000246 0.000015123 0.000014722 0.000000000 1.000000000 4 3 0 -78.303666014 -0.000000001 0.000005799 0.000002570 0.000000000 1.000000000 5 4 0 -78.303666014 0.000000000 0.000000445 0.000000224 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3036660144 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 329.98%, TOTAL = 91.79% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.72% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.48% NSERCH= 6 ENERGY= -78.3036660 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0004244 0.0039020 -0.0018527 2 C 6.0 0.0002432 -0.0048424 0.0006975 3 H 1.0 -0.0001423 -0.0027775 0.0017037 4 H 1.0 0.0000124 -0.0000050 0.0000752 5 H 1.0 -0.0003359 0.0001792 -0.0002861 6 H 1.0 -0.0001351 -0.0000488 -0.0002458 7 H 1.0 -0.0000635 0.0037325 -0.0001482 8 H 1.0 -0.0000031 -0.0001399 0.0000564 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5431719 0.0000436 2 STRETCH 3 1 1.0857235 0.0000416 3 BEND 3 1 2 110.9811375 0.0002763 4 STRETCH 4 1 1.0854035 -0.0000689 5 BEND 4 1 2 111.2036065 0.0000280 6 TORSION 4 1 2 3 121.0573471 -0.0000574 7 STRETCH 5 1 1.0860126 -0.0000597 8 BEND 5 1 2 110.8190380 0.0007831 9 TORSION 5 1 2 3 -119.0126397 -0.0005344 10 STRETCH 6 2 1.0854952 0.0000971 11 BEND 6 2 1 111.2404423 -0.0003727 12 TORSION 6 2 1 3 148.8923591 0.0003756 13 STRETCH 7 2 1.0857506 0.0000866 14 BEND 7 2 1 110.9264055 -0.0002278 15 TORSION 7 2 1 3 27.5510160 -0.0071547 16 STRETCH 8 2 1.0859545 -0.0001397 17 BEND 8 2 1 110.6052500 0.0001013 18 TORSION 8 2 1 3 -91.1865585 -0.0000548 MAXIMUM GRADIENT = 0.0007831 RMS GRADIENT = 0.0002762 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000080037 PREDICTED ENERGY CHANGE WAS -0.0000096067 RATIO= 0.833 GDIIS STEP HAS LENGTH = 0.003975 RADIUS OF STEP TAKEN= 0.00397 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000165 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.43% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7715640826 0.0019443588 0.0021314479 C 6.0 0.7716286207 -0.0024230635 -0.0028914266 H 1.0 -1.1554743625 0.5348506512 0.8666621829 H 1.0 -1.1663630211 0.4662914586 -0.8960678813 H 1.0 -1.1577860601 -1.0119283743 0.0519242140 H 1.0 1.1618136919 -0.9031926104 -0.4658831629 H 1.0 1.1627173076 0.0687127740 1.0076148230 H 1.0 1.1543240008 0.8509660333 -0.5552011702 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9162387 1.5432071 2 STRETCH 3 1 2.0517149 1.0857208 3 BEND 3 1 2 1.9364684 110.9514659 4 STRETCH 4 1 2.0512422 1.0854706 5 BEND 4 1 2 1.9414515 111.2369794 6 TORSION 4 1 2 3 2.1138860 121.1167441 7 STRETCH 5 1 2.0524067 1.0860869 8 BEND 5 1 2 1.9316924 110.6778223 9 TORSION 5 1 2 3 -2.0751403 -118.8967821 10 STRETCH 6 2 2.0510203 1.0853532 11 BEND 6 2 1 1.9425334 111.2989681 12 TORSION 6 2 1 3 2.5970889 148.8022322 13 STRETCH 7 2 2.0520142 1.0858792 14 BEND 7 2 1 1.9357874 110.9124457 15 TORSION 7 2 1 3 0.4808559 27.5510160 16 STRETCH 8 2 2.0525721 1.0861744 17 BEND 8 2 1 1.9302485 110.5950941 18 TORSION 8 2 1 3 -1.5914596 -91.1839161 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5432071 H 1 1.0857208 2 110.9514659 H 1 1.0854706 2 111.2369794 3 121.1167441 0 H 1 1.0860869 2 110.6778223 3 -118.8967821 0 H 2 1.0853532 1 111.2989681 3 148.8022322 0 H 2 1.0858792 1 110.9124457 3 27.5510160 0 H 2 1.0861744 1 110.5950941 3 -91.1839161 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5432071 * 1.0857208 * 1.0854706 * 2 C 1.5432071 * 0.0000000 2.1814015 * 2.1847812 * 3 H 1.0857208 * 2.1814015 * 0.0000000 1.7640964 * 4 H 1.0854706 * 2.1847812 * 1.7640964 * 0.0000000 5 H 1.0860869 * 2.1782440 * 1.7482359 * 1.7561026 * 6 H 2.1854657 * 1.0853532 * 3.0353697 2.7351330 * 7 H 2.1810317 * 1.0858792 * 2.3687897 * 3.0342531 8 H 2.1772695 * 1.0861744 * 2.7307129 * 2.3769209 * H H H H 1 C 1.0860869 * 2.1854657 * 2.1810317 * 2.1772695 * 2 C 2.1782440 * 1.0853532 * 1.0858792 * 1.0861744 * 3 H 1.7482359 * 3.0353697 2.3687897 * 2.7307129 * 4 H 1.7561026 * 2.7351330 * 3.0342531 2.3769209 * 5 H 0.0000000 2.3791786 * 2.7323736 * 3.0306484 6 H 2.3791786 * 0.0000000 1.7651621 * 1.7564471 * 7 H 2.7323736 * 1.7651621 * 0.0000000 1.7476797 * 8 H 3.0306484 1.7564471 * 1.7476797 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.40% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07895313E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9086 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 306.19%, TOTAL = 91.87% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303668204 -78.303668204 0.000366025 0.000140128 0.000000000 1.000000000 2 1 0 -78.303668529 -0.000000325 0.000161185 0.000049096 0.000000000 1.000000000 3 2 0 -78.303668561 -0.000000033 0.000006835 0.000003185 0.000000000 1.000000000 4 3 0 -78.303668562 0.000000000 0.000002725 0.000000873 0.000000000 1.000000000 5 4 0 -78.303668562 0.000000000 0.000000125 0.000000063 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3036685615 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.65% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.42% NSERCH= 7 ENERGY= -78.3036686 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000831 0.0043028 -0.0020598 2 C 6.0 0.0000518 -0.0052702 0.0004780 3 H 1.0 -0.0000770 -0.0028325 0.0017680 4 H 1.0 0.0000269 0.0001201 0.0000075 5 H 1.0 -0.0000370 0.0000021 -0.0001228 6 H 1.0 -0.0000396 0.0000092 0.0000208 7 H 1.0 0.0000231 0.0035847 -0.0000663 8 H 1.0 -0.0000313 0.0000839 -0.0000254 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5432071 0.0000071 2 STRETCH 3 1 1.0857208 0.0000448 3 BEND 3 1 2 110.9514659 0.0001290 4 STRETCH 4 1 1.0854706 0.0000354 5 BEND 4 1 2 111.2369794 -0.0000866 6 TORSION 4 1 2 3 121.1167441 -0.0002109 7 STRETCH 5 1 1.0860869 0.0000056 8 BEND 5 1 2 110.6778223 0.0000759 9 TORSION 5 1 2 3 -118.8967821 -0.0002355 10 STRETCH 6 2 1.0853532 -0.0000307 11 BEND 6 2 1 111.2989681 -0.0000628 12 TORSION 6 2 1 3 148.8022322 -0.0000272 13 STRETCH 7 2 1.0858792 0.0001815 14 BEND 7 2 1 110.9124457 -0.0001134 15 TORSION 7 2 1 3 27.5510160 -0.0068630 16 STRETCH 8 2 1.0861744 0.0000678 17 BEND 8 2 1 110.5950941 -0.0001213 18 TORSION 8 2 1 3 -91.1839161 0.0000460 MAXIMUM GRADIENT = 0.0002355 RMS GRADIENT = 0.0001070 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000025471 PREDICTED ENERGY CHANGE WAS -0.0000021125 RATIO= 1.206 GDIIS STEP HAS LENGTH = 0.003046 RADIUS OF STEP TAKEN= 0.00305 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000067 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 1131.53%, TOTAL = 92.02% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7716391812 0.0020984449 0.0020000553 C 6.0 0.7715711078 -0.0024210502 -0.0028653344 H 1.0 -1.1549273415 0.5345591352 0.8669868880 H 1.0 -1.1671947356 0.4653674164 -0.8963446918 H 1.0 -1.1570483663 -1.0120324207 0.0529011713 H 1.0 1.1621989537 -0.9029016970 -0.4660980278 H 1.0 1.1626261567 0.0679861480 1.0074364149 H 1.0 1.1551558715 0.8508627009 -0.5545789555 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9162718 1.5432246 2 STRETCH 3 1 2.0515729 1.0856456 3 BEND 3 1 2 1.9358462 110.9158195 4 STRETCH 4 1 2.0511196 1.0854057 5 BEND 4 1 2 1.9423551 111.2887484 6 TORSION 4 1 2 3 2.1155805 121.2138359 7 STRETCH 5 1 2.0524136 1.0860905 8 BEND 5 1 2 1.9307908 110.6261654 9 TORSION 5 1 2 3 -2.0733619 -118.7948856 10 STRETCH 6 2 2.0510625 1.0853755 11 BEND 6 2 1 1.9430042 111.3259431 12 TORSION 6 2 1 3 2.5968216 148.7869177 13 STRETCH 7 2 2.0515419 1.0856292 14 BEND 7 2 1 1.9359397 110.9211758 15 TORSION 7 2 1 3 0.4808559 27.5510160 16 STRETCH 8 2 2.0524360 1.0861024 17 BEND 8 2 1 1.9310087 110.6386459 18 TORSION 8 2 1 3 -1.5916934 -91.1973149 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5432246 H 1 1.0856456 2 110.9158195 H 1 1.0854057 2 111.2887484 3 121.2138359 0 H 1 1.0860905 2 110.6261654 3 -118.7948856 0 H 2 1.0853755 1 111.3259431 3 148.7869177 0 H 2 1.0856292 1 110.9211758 3 27.5510160 0 H 2 1.0861024 1 110.6386459 3 -91.1973149 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5432246 * 1.0856456 * 1.0854057 * 2 C 1.5432246 * 0.0000000 2.1809142 * 2.1853934 * 3 H 1.0856456 * 2.1809142 * 0.0000000 1.7647312 * 4 H 1.0854057 * 2.1853934 * 1.7647312 * 0.0000000 5 H 1.0860905 * 2.1776129 * 1.7477659 * 1.7560982 * 6 H 2.1858342 * 1.0853755 * 3.0352073 2.7355708 * 7 H 2.1809690 * 1.0856292 * 2.3682210 * 3.0348575 8 H 2.1777787 * 1.0861024 * 2.7308207 * 2.3788070 * H H H H 1 C 1.0860905 * 2.1858342 * 2.1809690 * 2.1777787 * 2 C 2.1776129 * 1.0853755 * 1.0856292 * 1.0861024 * 3 H 1.7477659 * 3.0352073 2.3682210 * 2.7308207 * 4 H 1.7560982 * 2.7355708 * 3.0348575 2.3788070 * 5 H 0.0000000 2.3791128 * 2.7310195 * 3.0307918 6 H 2.3791128 * 0.0000000 1.7646323 * 1.7560091 * 7 H 2.7310195 * 1.7646323 * 0.0000000 1.7472388 * 8 H 3.0307918 1.7560091 * 1.7472388 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.99% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07901184E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.79% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303668898 -78.303668898 0.000302453 0.000128600 0.000000000 1.000000000 2 1 0 -78.303669162 -0.000000265 0.000139108 0.000043643 0.000000000 1.000000000 3 2 0 -78.303669192 -0.000000029 0.000005692 0.000002719 0.000000000 1.000000000 4 3 0 -78.303669192 0.000000000 0.000002257 0.000000625 0.000000000 1.000000000 5 4 0 -78.303669192 0.000000000 0.000000111 0.000000056 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3036691920 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.58% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 252.98%, TOTAL = 92.00% NSERCH= 8 ENERGY= -78.3036692 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001083 0.0046208 -0.0022579 2 C 6.0 -0.0000507 -0.0052129 0.0007461 3 H 1.0 0.0000236 -0.0029834 0.0018212 4 H 1.0 0.0000027 0.0000150 0.0000049 5 H 1.0 0.0000193 0.0000012 -0.0000580 6 H 1.0 0.0000600 0.0000345 0.0000318 7 H 1.0 0.0000104 0.0035464 -0.0003050 8 H 1.0 0.0000430 -0.0000216 0.0000168 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5432246 0.0000660 2 STRETCH 3 1 1.0856456 -0.0000205 3 BEND 3 1 2 110.9158195 -0.0000424 4 STRETCH 4 1 1.0854057 0.0000014 5 BEND 4 1 2 111.2887484 -0.0000068 6 TORSION 4 1 2 3 121.2138359 -0.0000298 7 STRETCH 5 1 1.0860905 -0.0000107 8 BEND 5 1 2 110.6261654 -0.0000345 9 TORSION 5 1 2 3 -118.7948856 -0.0001111 10 STRETCH 6 2 1.0853755 -0.0000206 11 BEND 6 2 1 111.3259431 0.0001482 12 TORSION 6 2 1 3 148.7869177 -0.0000241 13 STRETCH 7 2 1.0856292 -0.0000500 14 BEND 7 2 1 110.9211758 0.0000415 15 TORSION 7 2 1 3 27.5510160 -0.0068202 16 STRETCH 8 2 1.0861024 -0.0000103 17 BEND 8 2 1 110.6386459 0.0001022 18 TORSION 8 2 1 3 -91.1973149 0.0000050 MAXIMUM GRADIENT = 0.0001482 RMS GRADIENT = 0.0000572 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006305 PREDICTED ENERGY CHANGE WAS -0.0000006350 RATIO= 0.993 GDIIS STEP HAS LENGTH = 0.001148 RADIUS OF STEP TAKEN= 0.00115 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000011 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.95% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7715615316 0.0021370041 0.0019398339 C 6.0 0.7715604995 -0.0024228973 -0.0028438849 H 1.0 -1.1549325308 0.5344315624 0.8670086120 H 1.0 -1.1672650578 0.4651079483 -0.8964782861 H 1.0 -1.1568848051 -1.0120176004 0.0534351110 H 1.0 1.1617246716 -0.9029949277 -0.4663606351 H 1.0 1.1624911327 0.0677743120 1.0075393642 H 1.0 1.1548788787 0.8511028646 -0.5543797164 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9161048 1.5431362 2 STRETCH 3 1 2.0515976 1.0856587 3 BEND 3 1 2 1.9358920 110.9184396 4 STRETCH 4 1 2.0510960 1.0853932 5 BEND 4 1 2 1.9425638 111.3007043 6 TORSION 4 1 2 3 2.1160773 121.2422957 7 STRETCH 5 1 2.0524508 1.0861102 8 BEND 5 1 2 1.9306723 110.6193761 9 TORSION 5 1 2 3 -2.0725585 -118.7488567 10 STRETCH 6 2 2.0511198 1.0854058 11 BEND 6 2 1 1.9425353 111.2990730 12 TORSION 6 2 1 3 2.5968527 148.7887015 13 STRETCH 7 2 2.0515749 1.0856467 14 BEND 7 2 1 1.9358620 110.9167232 15 TORSION 7 2 1 3 0.4808559 27.5510160 16 STRETCH 8 2 2.0524470 1.0861082 17 BEND 8 2 1 1.9306926 110.6205377 18 TORSION 8 2 1 3 -1.5916310 -91.1937362 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5431362 H 1 1.0856587 2 110.9184396 H 1 1.0853932 2 111.3007043 3 121.2422957 0 H 1 1.0861102 2 110.6193761 3 -118.7488567 0 H 2 1.0854058 1 111.2990730 3 148.7887015 0 H 2 1.0856467 1 110.9167232 3 27.5510160 0 H 2 1.0861082 1 110.6205377 3 -91.1937362 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5431362 * 1.0856587 * 1.0853932 * 2 C 1.5431362 * 0.0000000 2.1808786 * 2.1854547 * 3 H 1.0856587 * 2.1808786 * 0.0000000 1.7648920 * 4 H 1.0853932 * 2.1854547 * 1.7648920 * 0.0000000 5 H 1.0861102 * 2.1774641 * 1.7474011 * 1.7562298 * 6 H 2.1854438 * 1.0854058 * 3.0349578 2.7351234 * 7 H 2.1808481 * 1.0856467 * 2.3681154 * 3.0349499 8 H 2.1774772 * 1.0861082 * 2.7305410 * 2.3787341 * H H H H 1 C 1.0861102 * 2.1854438 * 2.1808481 * 2.1774772 * 2 C 2.1774641 * 1.0854058 * 1.0856467 * 1.0861082 * 3 H 1.7474011 * 3.0349578 2.3681154 * 2.7305410 * 4 H 1.7562298 * 2.7351234 * 3.0349499 2.3787341 * 5 H 0.0000000 2.3786600 * 2.7305256 * 3.0306613 6 H 2.3786600 * 0.0000000 1.7648724 * 1.7563181 * 7 H 2.7305256 * 1.7648724 * 0.0000000 1.7473559 * 8 H 3.0306613 1.7563181 * 1.7473559 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.92% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07905001E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.73% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303669250 -78.303669250 0.000120474 0.000054397 0.000000000 1.000000000 2 1 0 -78.303669285 -0.000000035 0.000053873 0.000018125 0.000000000 1.000000000 3 2 0 -78.303669288 -0.000000004 0.000001444 0.000001056 0.000000000 1.000000000 4 3 0 -78.303669288 0.000000000 0.000000531 0.000000194 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3036692882 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.61% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.54% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 246.70%, TOTAL = 91.95% NSERCH= 9 ENERGY= -78.3036693 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000006 0.0047022 -0.0024056 2 C 6.0 0.0000009 -0.0052142 0.0007746 3 H 1.0 0.0000112 -0.0030468 0.0018608 4 H 1.0 0.0000048 0.0000112 0.0000031 5 H 1.0 0.0000128 -0.0000042 0.0000091 6 H 1.0 -0.0000064 -0.0000265 0.0000143 7 H 1.0 -0.0000081 0.0035614 -0.0002743 8 H 1.0 -0.0000145 0.0000168 0.0000180 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5431362 -0.0000249 2 STRETCH 3 1 1.0856587 -0.0000151 3 BEND 3 1 2 110.9184396 -0.0000199 4 STRETCH 4 1 1.0853932 0.0000005 5 BEND 4 1 2 111.3007043 -0.0000108 6 TORSION 4 1 2 3 121.2422957 -0.0000218 7 STRETCH 5 1 1.0861102 -0.0000002 8 BEND 5 1 2 110.6193761 -0.0000279 9 TORSION 5 1 2 3 -118.7488567 0.0000172 10 STRETCH 6 2 1.0854058 0.0000136 11 BEND 6 2 1 111.2990730 -0.0000249 12 TORSION 6 2 1 3 148.7887015 -0.0000474 13 STRETCH 7 2 1.0856467 -0.0000280 14 BEND 7 2 1 110.9167232 -0.0000172 15 TORSION 7 2 1 3 27.5510160 -0.0068451 16 STRETCH 8 2 1.0861082 -0.0000011 17 BEND 8 2 1 110.6205377 -0.0000312 18 TORSION 8 2 1 3 -91.1937362 0.0000464 MAXIMUM GRADIENT = 0.0000474 RMS GRADIENT = 0.0000238 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7715615316 0.0021370041 0.0019398339 C 6.0 0.7715604995 -0.0024228973 -0.0028438849 H 1.0 -1.1549325308 0.5344315624 0.8670086120 H 1.0 -1.1672650578 0.4651079483 -0.8964782861 H 1.0 -1.1568848051 -1.0120176004 0.0534351110 H 1.0 1.1617246716 -0.9029949277 -0.4663606351 H 1.0 1.1624911327 0.0677743120 1.0075393642 H 1.0 1.1548788787 0.8511028646 -0.5543797164 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9161048 1.5431362 2 STRETCH 3 1 2.0515976 1.0856587 3 BEND 3 1 2 1.9358920 110.9184396 4 STRETCH 4 1 2.0510960 1.0853932 5 BEND 4 1 2 1.9425638 111.3007043 6 TORSION 4 1 2 3 2.1160773 121.2422957 7 STRETCH 5 1 2.0524508 1.0861102 8 BEND 5 1 2 1.9306723 110.6193761 9 TORSION 5 1 2 3 -2.0725585 -118.7488567 10 STRETCH 6 2 2.0511198 1.0854058 11 BEND 6 2 1 1.9425353 111.2990730 12 TORSION 6 2 1 3 2.5968527 148.7887015 13 STRETCH 7 2 2.0515749 1.0856467 14 BEND 7 2 1 1.9358620 110.9167232 15 TORSION 7 2 1 3 0.4808559 27.5510160 16 STRETCH 8 2 2.0524470 1.0861082 17 BEND 8 2 1 1.9306926 110.6205377 18 TORSION 8 2 1 3 -1.5916310 -91.1937362 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5431362 H 1 1.0856587 2 110.9184396 H 1 1.0853932 2 111.3007043 3 121.2422957 0 H 1 1.0861102 2 110.6193761 3 -118.7488567 0 H 2 1.0854058 1 111.2990730 3 148.7887015 0 H 2 1.0856467 1 110.9167232 3 27.5510160 0 H 2 1.0861082 1 110.6205377 3 -91.1937362 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5431362 * 1.0856587 * 1.0853932 * 2 C 1.5431362 * 0.0000000 2.1808786 * 2.1854547 * 3 H 1.0856587 * 2.1808786 * 0.0000000 1.7648920 * 4 H 1.0853932 * 2.1854547 * 1.7648920 * 0.0000000 5 H 1.0861102 * 2.1774641 * 1.7474011 * 1.7562298 * 6 H 2.1854438 * 1.0854058 * 3.0349578 2.7351234 * 7 H 2.1808481 * 1.0856467 * 2.3681154 * 3.0349499 8 H 2.1774772 * 1.0861082 * 2.7305410 * 2.3787341 * H H H H 1 C 1.0861102 * 2.1854438 * 2.1808481 * 2.1774772 * 2 C 2.1774641 * 1.0854058 * 1.0856467 * 1.0861082 * 3 H 1.7474011 * 3.0349578 2.3681154 * 2.7305410 * 4 H 1.7562298 * 2.7351234 * 3.0349499 2.3787341 * 5 H 0.0000000 2.3786600 * 2.7305256 * 3.0306613 6 H 2.3786600 * 0.0000000 1.7648724 * 1.7563181 * 7 H 2.7305256 * 1.7648724 * 0.0000000 1.7473559 * 8 H 3.0306613 1.7563181 * 1.7473559 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2059753490 ELECTRONIC ENERGY = -120.5096446373 TOTAL ENERGY = -78.3036692882 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0348 -11.0345 -0.9793 -0.8130 -0.5721 A A A A A 1 C 1 S -0.699608 0.703219 -0.165402 0.145594 0.000294 2 C 1 S -0.030627 0.022830 0.454915 -0.437152 -0.001101 3 C 1 X -0.002593 -0.003328 0.056714 0.148096 0.002126 4 C 1 Y 0.000064 -0.000046 -0.001056 0.001483 0.118993 5 C 1 Z -0.000031 0.000047 0.000569 -0.001563 0.381580 6 C 2 S 0.702501 0.700329 -0.165403 -0.145594 0.000304 7 C 2 S 0.030721 0.022703 0.454917 0.437151 -0.001140 8 C 2 X -0.002579 0.003339 -0.056711 0.148096 0.000939 9 C 2 Y 0.000077 0.000057 0.001324 0.001772 0.126685 10 C 2 Z 0.000008 -0.000013 0.000274 -0.000660 0.379114 11 H 3 S 0.005026 -0.004914 0.112317 -0.168855 0.303064 12 H 4 S 0.005017 -0.004909 0.112058 -0.168850 -0.221968 13 H 5 S 0.005023 -0.004925 0.112257 -0.169052 -0.081111 14 H 6 S -0.005037 -0.004888 0.112057 0.168839 -0.222670 15 H 7 S -0.005046 -0.004893 0.112321 0.168862 0.302815 16 H 8 S -0.005043 -0.004904 0.112257 0.169051 -0.080180 6 7 8 9 10 -0.5704 -0.4713 -0.4604 -0.4583 0.6424 A A A A A 1 C 1 S 0.000855 -0.022129 -0.000077 0.001711 0.009594 2 C 1 S -0.002893 0.093799 0.000240 -0.007121 -0.056279 3 C 1 X 0.001457 0.539648 -0.002136 -0.023924 -0.048149 4 C 1 Y -0.378642 -0.017178 -0.136169 -0.389152 -0.666731 5 C 1 Z 0.130096 0.002476 -0.384826 0.123357 0.260916 6 C 2 S -0.000852 -0.022126 0.000077 0.001712 -0.009603 7 C 2 S 0.002884 0.093790 -0.000239 -0.007124 0.056332 8 C 2 X 0.001377 -0.539656 0.000853 0.023916 -0.048483 9 C 2 Y -0.383215 0.016652 0.114334 0.387823 -0.693683 10 C 2 Z 0.115948 -0.004193 0.391871 -0.127426 0.176834 11 H 3 S -0.071239 -0.148081 -0.378062 -0.094587 0.158950 12 H 4 S -0.229321 -0.156587 0.268153 -0.267837 0.533289 13 H 5 S 0.300633 -0.126296 0.109457 0.383077 -0.669730 14 H 6 S 0.228653 -0.156491 -0.268839 -0.267197 -0.533059 15 H 7 S 0.072187 -0.148225 0.377806 -0.095450 -0.159271 16 H 8 S -0.300922 -0.126252 -0.108637 0.383290 0.669726 11 12 13 14 15 0.6437 0.6830 0.7363 0.7855 0.8002 A A A A A 1 C 1 S 0.000062 -0.100452 0.149389 -0.176165 0.004877 2 C 1 S -0.000364 0.577722 -0.967868 1.125171 -0.031636 3 C 1 X -0.003828 0.974054 0.443059 -0.227218 0.011620 4 C 1 Y -0.290219 -0.040814 -0.021969 -0.034698 0.786236 5 C 1 Z -0.658578 0.007386 0.005927 -0.034308 -0.327427 6 C 2 S 0.000017 0.100429 0.149421 0.176148 0.004824 7 C 2 S -0.000098 -0.577576 -0.968066 -1.125057 -0.031306 8 C 2 X -0.001717 0.974134 -0.442921 -0.226817 -0.012216 9 C 2 Y -0.147950 -0.039859 0.022407 -0.007844 -0.829479 10 C 2 Z -0.704381 0.010598 -0.004396 0.049610 0.193347 11 H 3 S 0.701011 0.063148 0.524449 -0.505342 -0.085937 12 H 4 S -0.457316 0.080738 0.540302 -0.560537 -0.526629 13 H 5 S -0.242780 0.011530 0.499104 -0.571178 0.666414 14 H 6 S -0.457675 -0.080883 0.540500 0.560295 -0.525986 15 H 7 S 0.700915 -0.063192 0.524192 0.505411 -0.087334 16 H 8 S -0.242622 -0.011573 0.499299 0.571165 0.666772 16 0.8045 A 1 C 1 S 0.009996 2 C 1 S -0.063991 3 C 1 X 0.003876 4 C 1 Y -0.294376 5 C 1 Z -0.801439 6 C 2 S -0.010069 7 C 2 S 0.064477 8 C 2 X 0.010657 9 C 2 Y 0.228945 10 C 2 Z 0.822465 11 H 3 S 0.713161 12 H 4 S -0.430117 13 H 5 S -0.193583 14 H 6 S 0.430802 15 H 7 S -0.713175 16 H 8 S 0.192115 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.2313167565 TWO ELECTRON ENERGY = 67.7216721192 NUCLEAR REPULSION ENERGY = 42.2059753490 ------------------ TOTAL ENERGY = -78.3036692882 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7216721192 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.9065709401 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2059753490 ------------------ TOTAL POTENTIAL ENERGY = -155.9789234719 TOTAL KINETIC ENERGY = 77.6752541836 VIRIAL RATIO (V/T) = 2.0080902871 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.997253 1.005724 0.719921 0.577653 0.558044 2 1.005517 0.997460 0.719926 0.577645 0.558076 3 -0.000460 -0.000533 0.093527 0.140624 0.275039 4 -0.000460 -0.000532 0.092931 0.140545 0.147043 5 -0.000459 -0.000534 0.093617 0.141186 0.019842 6 -0.000464 -0.000528 0.092929 0.140527 0.147976 7 -0.000464 -0.000528 0.093534 0.140636 0.274589 8 -0.000463 -0.000529 0.093615 0.141184 0.019390 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.558774 0.835595 0.461254 0.461884 2 0.558783 0.835599 0.461248 0.461847 3 0.014861 0.057694 0.339279 0.021157 4 0.157001 0.064186 0.171255 0.168884 5 0.269353 0.042522 0.028221 0.348111 6 0.156092 0.064110 0.172133 0.168077 7 0.015263 0.057801 0.338813 0.021544 8 0.269873 0.042493 0.027798 0.348495 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98531 2 C 1 S 1.18197 1.01156 3 C 1 X 0.96299 0.99900 4 C 1 Y 1.02054 1.04581 5 C 1 Z 1.01859 1.04350 6 C 2 S 1.99201 1.98531 7 C 2 S 1.18197 1.01156 8 C 2 X 0.96299 0.99900 9 C 2 Y 1.01939 1.04444 10 C 2 Z 1.01974 1.04488 11 H 3 S 0.94119 0.97150 12 H 4 S 0.94085 0.97127 13 H 5 S 0.94186 0.97205 14 H 6 S 0.94085 0.97127 15 H 7 S 0.94119 0.97150 16 H 8 S 0.94186 0.97205 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7211973 2 0.3603206 4.7211948 3 0.3851923 -0.0202432 0.6238088 4 0.3856723 -0.0201011 -0.0217063 0.6222723 5 0.3844852 -0.0204205 -0.0226765 -0.0222064 0.6257376 6 -0.0201020 0.3856724 0.0017090 0.0003155 -0.0051031 7 -0.0202440 0.3851917 -0.0051946 0.0017090 0.0002989 8 -0.0204201 0.3844871 0.0002990 -0.0051024 0.0017437 6 7 8 6 0.6222693 7 -0.0217072 0.6238133 8 -0.0222012 -0.0226793 0.6257294 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176102 -0.176102 6.085186 -0.085186 2 C 6.176102 -0.176102 6.085186 -0.085186 3 H 0.941188 0.058812 0.971500 0.028500 4 H 0.940853 0.059147 0.971268 0.028732 5 H 0.941859 0.058141 0.972047 0.027953 6 H 0.940853 0.059147 0.971267 0.028733 7 H 0.941188 0.058812 0.971500 0.028500 8 H 0.941856 0.058144 0.972045 0.027955 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.543 1.006 1 3 1.086 0.985 1 4 1.085 0.985 1 5 1.086 0.985 2 6 1.085 0.985 2 7 1.086 0.985 2 8 1.086 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000017 0.001131 0.003558 0.003733 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.86% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.84% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3036692882 -6.376462887E-07 4.702231541E-03-2.405581989E-03 8.846979974E-07-5.214175728E-03 7.746097949E-04 1.119144352E-05-3.046764467E-03 1.860779695E-03 4.791495708E-06 1.119230188E-05 3.102378388E-06 1.280920659E-05-4.169994739E-06 9.126725667E-06 -6.419236346E-06-2.654670062E-05 1.427737839E-05-8.125022239E-06 3.561445036E-03 -2.743242877E-04-1.449493805E-05 1.678801131E-05 1.801030480E-05 1.723769364E-05 1.131301885E-03 3.557755711E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.82% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -32.45573 COORD 2= 0.00000 HAS ENERGY VALUE -78.3036692882 C -0.7715615316 0.0021370041 0.0019398339 C 0.7715604995 -0.0024228973 -0.0028438849 H -1.1549325308 0.5344315624 0.8670086120 H -1.1672650578 0.4651079483 -0.8964782861 H -1.1568848051 -1.0120176004 0.0534351110 H 1.1617246716 -0.9029949277 -0.4663606351 H 1.1624911327 0.0677743120 1.0075393642 H 1.1548788787 0.8511028646 -0.5543797164 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.03804949 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00076743 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000163 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.5342844 30.6122400 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7660235063 0.0008309860 -0.0001441045 C 6.0 0.7651676473 -0.0361875270 -0.0012875135 H 1.0 -1.1472771627 0.7202190471 0.7607664374 H 1.0 -1.1584392034 0.3142571700 -0.9949781308 H 1.0 -1.1894871591 -1.0028566739 0.2345638539 H 1.0 1.1464133213 -0.7559155738 -0.7618804798 H 1.0 1.1703494703 0.1777802648 1.0145698911 H 1.0 1.1886313001 0.9675001329 -0.2359954719 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.5342844 30.6122400 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 30.6122400 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.74% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04841178E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.49% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.250756740 -78.250756740 0.066693688 0.043250199 0.000000000 1.000000000 2 1 0 -78.265855493 -0.015098753 0.035532188 0.015445946 0.000000000 1.000000000 3 2 0 -78.267938996 -0.002083503 0.001578438 0.000950166 0.000000000 1.000000000 4 3 0 -78.267949443 -0.000010446 0.000676157 0.000297256 0.000000000 1.000000000 5 4 0 -78.267950581 -0.000001138 0.000067460 0.000037220 0.000000000 1.000000000 6 5 0 -78.267950602 -0.000000021 0.000031568 0.000011026 0.000000000 1.000000000 7 6 0 -78.267950604 -0.000000002 0.000002026 0.000001268 0.000000000 1.000000000 8 7 0 -78.267950604 0.000000000 0.000000673 0.000000327 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2679506042 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.28% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.21% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 90.98% NSERCH= 0 ENERGY= -78.2679506 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0278083 -0.0010926 -0.0005229 2 C 6.0 -0.0285434 -0.0801820 -0.0059875 3 H 1.0 -0.0080430 0.0152931 0.0165114 4 H 1.0 -0.0077230 0.0075967 -0.0204857 5 H 1.0 -0.0085792 -0.0208779 0.0044767 6 H 1.0 -0.0058138 -0.0053452 -0.0398945 7 H 1.0 0.0058607 0.0719851 0.0029615 8 H 1.0 0.0250334 0.0126229 0.0429409 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0034400 2 STRETCH 3 1 1.1143870 0.0238981 3 BEND 3 1 2 110.9854990 -0.0003070 4 STRETCH 4 1 1.1144150 0.0231435 5 BEND 4 1 2 110.9869450 -0.0009020 6 TORSION 4 1 2 3 119.9932530 -0.0021645 7 STRETCH 5 1 1.1143600 0.0230075 8 BEND 5 1 2 110.9948120 -0.0003784 9 TORSION 5 1 2 3 -120.0061940 -0.0007739 10 STRETCH 6 2 1.1143870 0.0286921 11 BEND 6 2 1 110.9854990 -0.0359270 12 TORSION 6 2 1 3 179.9743770 0.0456759 13 STRETCH 7 2 1.1144150 0.0186516 14 BEND 7 2 1 110.9869450 -0.0057815 15 TORSION 7 2 1 3 30.6122400 -0.1372082 16 STRETCH 8 2 1.1143600 0.0118378 17 BEND 8 2 1 110.9948120 0.0461211 18 TORSION 8 2 1 3 -59.9938060 0.0881457 MAXIMUM GRADIENT = 0.0881457 RMS GRADIENT = 0.0300673 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.504569 TRIM/QA LAMBDA FOR NON-TS MODES = -0.17028809 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00909018 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002651 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000004 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 1336.55%, TOTAL = 91.58% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7670539963 0.0067889244 0.0002786413 C 6.0 0.7673525815 -0.0368822496 0.0043579598 H 1.0 -1.1412722900 0.6693698160 0.7794716200 H 1.0 -1.1472417733 0.3628678065 -0.9571433198 H 1.0 -1.1873905998 -0.9835946885 0.1753401543 H 1.0 1.2280582572 -0.7512445618 -0.6684115601 H 1.0 1.1762444306 0.1150154771 1.0083996480 H 1.0 1.0680467716 0.9459023071 -0.3928636894 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9007926 1.5350333 2 STRETCH 3 1 2.0581490 1.0891256 3 BEND 3 1 2 1.9378440 111.0302809 4 STRETCH 4 1 2.0597076 1.0899503 5 BEND 4 1 2 1.9393839 111.1185136 6 TORSION 4 1 2 3 2.0994274 120.2883293 7 STRETCH 5 1 2.0598787 1.0900409 8 BEND 5 1 2 1.9381882 111.0500033 9 TORSION 5 1 2 3 -2.0926618 -119.9006906 10 STRETCH 6 2 2.0485730 1.0840581 11 BEND 6 2 1 2.0285199 116.2256291 12 TORSION 6 2 1 3 3.0324679 173.7476145 13 STRETCH 7 2 2.0686807 1.0946987 14 BEND 7 2 1 1.9518053 111.8302067 15 TORSION 7 2 1 3 0.5342844 30.6122400 16 STRETCH 8 2 2.0821897 1.1018473 17 BEND 8 2 1 1.8198172 104.2678436 18 TORSION 8 2 1 3 -1.2568163 -72.0102698 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5350333 H 1 1.0891256 2 111.0302809 H 1 1.0899503 2 111.1185136 3 120.2883293 0 H 1 1.0900409 2 111.0500033 3 -119.9006906 0 H 2 1.0840581 1 116.2256291 3 173.7476145 0 H 2 1.0946987 1 111.8302067 3 30.6122400 0 H 2 1.1018473 1 104.2678436 3 -72.0102698 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5350333 * 1.0891256 * 1.0899503 * 2 C 1.5350333 * 0.0000000 2.1777149 * 2.1794395 * 3 H 1.0891256 * 2.1777149 * 0.0000000 1.7634655 * 4 H 1.0899503 * 2.1794395 * 1.7634655 * 0.0000000 5 H 1.0900409 * 2.1786510 * 1.7605094 * 1.7598557 * 6 H 2.2365675 * 1.0840581 * 3.1190124 2.6394436 * 7 H 2.1919009 * 1.0946987 * 2.3938673 * 3.0534207 8 H 2.0985923 * 1.1018473 * 2.5163329 * 2.3592041 * H H H H 1 C 1.0900409 * 2.2365675 * 2.1919009 * 2.0985923 * 2 C 2.1786510 * 1.0840581 * 1.0946987 * 1.1018473 * 3 H 1.7605094 * 3.1190124 2.3938673 * 2.5163329 * 4 H 1.7598557 * 2.6394436 * 3.0534207 2.3592041 * 5 H 0.0000000 2.5691043 * 2.7363667 * 3.0220543 6 H 2.5691043 * 0.0000000 1.8880643 * 1.7267999 * 7 H 2.7363667 * 1.8880643 * 0.0000000 1.6326722 * 8 H 3.0220543 1.7267999 * 1.6326722 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.55% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07577582E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.34% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.290445400 -78.290445400 0.023401813 0.011493147 0.000000000 1.000000000 2 1 0 -78.292306869 -0.001861469 0.010709423 0.003645270 0.000000000 1.000000000 3 2 0 -78.292499178 -0.000192309 0.000717795 0.000295394 0.000000000 1.000000000 4 3 0 -78.292499980 -0.000000802 0.000094867 0.000048584 0.000000000 1.000000000 5 4 0 -78.292500019 -0.000000039 0.000022272 0.000013259 0.000000000 1.000000000 6 5 0 -78.292500021 -0.000000002 0.000002350 0.000001031 0.000000000 1.000000000 7 6 0 -78.292500021 0.000000000 0.000000692 0.000000261 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2925000210 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.4 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.06% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 916.51%, TOTAL = 91.63% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.40% NSERCH= 1 ENERGY= -78.2925000 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0087769 0.0179953 -0.0009978 2 C 6.0 -0.0082432 -0.0789461 0.0054433 3 H 1.0 -0.0032331 0.0008266 0.0024474 4 H 1.0 -0.0025017 0.0017209 -0.0025285 5 H 1.0 0.0008267 -0.0030704 -0.0005111 6 H 1.0 0.0009895 0.0134921 -0.0160087 7 H 1.0 0.0008993 0.0372357 0.0025418 8 H 1.0 0.0024856 0.0107460 0.0096137 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5350333 -0.0033659 2 STRETCH 3 1 1.0891256 0.0033647 3 BEND 3 1 2 111.0302809 0.0045012 4 STRETCH 4 1 1.0899503 0.0036559 5 BEND 4 1 2 111.1185136 0.0027361 6 TORSION 4 1 2 3 120.2883293 -0.0013356 7 STRETCH 5 1 1.0900409 0.0023888 8 BEND 5 1 2 111.0500033 -0.0039076 9 TORSION 5 1 2 3 -119.9006906 -0.0019858 10 STRETCH 6 2 1.0840581 0.0014647 11 BEND 6 2 1 116.2256291 -0.0001931 12 TORSION 6 2 1 3 173.7476145 0.0384223 13 STRETCH 7 2 1.0946987 0.0078339 14 BEND 7 2 1 111.8302067 -0.0068342 15 TORSION 7 2 1 3 30.6122400 -0.0698083 16 STRETCH 8 2 1.1018473 0.0067973 17 BEND 8 2 1 104.2678436 0.0011369 18 TORSION 8 2 1 3 -72.0102698 0.0261227 MAXIMUM GRADIENT = 0.0384223 RMS GRADIENT = 0.0115636 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0245494168 PREDICTED ENERGY CHANGE WAS -0.0267434873 RATIO= 0.918 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.263305 RADIUS OF STEP TAKEN= 0.26331 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00488023 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001164 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.36% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7723082959 0.0038031601 -0.0010472725 C 6.0 0.7694689928 -0.0209064942 0.0037332607 H 1.0 -1.1242665577 0.6148869086 0.8183668211 H 1.0 -1.1350044097 0.4043736762 -0.9376029278 H 1.0 -1.2026797390 -0.9836388772 0.1223946765 H 1.0 1.2298250074 -0.8216916125 -0.5562638026 H 1.0 1.2098051085 0.0713904711 0.9819713076 H 1.0 1.0561276874 0.9183259860 -0.4608476072 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9139250 1.5419827 2 STRETCH 3 1 2.0429481 1.0810816 3 BEND 3 1 2 1.9094589 109.4039374 4 STRETCH 4 1 2.0433015 1.0812686 5 BEND 4 1 2 1.9219837 110.1215514 6 TORSION 4 1 2 3 2.1066681 120.7031906 7 STRETCH 5 1 2.0488495 1.0842044 8 BEND 5 1 2 1.9626978 112.4543032 9 TORSION 5 1 2 3 -2.0816250 -119.2683267 10 STRETCH 6 2 2.0412377 1.0801765 11 BEND 6 2 1 2.0223919 115.8745185 12 TORSION 6 2 1 3 2.8223334 161.7077938 13 STRETCH 7 2 2.0347396 1.0767378 14 BEND 7 2 1 1.9936259 114.2263483 15 TORSION 7 2 1 3 0.5342844 30.6122400 16 STRETCH 8 2 2.0529126 1.0863546 17 BEND 8 2 1 1.8220895 104.3980383 18 TORSION 8 2 1 3 -1.3933472 -79.8329130 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5419827 H 1 1.0810816 2 109.4039374 H 1 1.0812686 2 110.1215514 3 120.7031906 0 H 1 1.0842044 2 112.4543032 3 -119.2683267 0 H 2 1.0801765 1 115.8745185 3 161.7077938 0 H 2 1.0767378 1 114.2263483 3 30.6122400 0 H 2 1.0863546 1 104.3980383 3 -79.8329130 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5419827 * 1.0810816 * 1.0812686 * 2 C 1.5419827 * 0.0000000 2.1573353 * 2.1665632 * 3 H 1.0810816 * 2.1573353 * 0.0000000 1.7685759 * 4 H 1.0812686 * 2.1665632 * 1.7685759 * 0.0000000 5 H 1.0842044 * 2.1977954 * 1.7452251 * 1.7477854 * 6 H 2.2356755 * 1.0801765 * 3.0814143 2.6909243 * 7 H 2.2135192 * 1.0767378 * 2.4020919 * 3.0485693 8 H 2.0954585 * 1.0863546 * 2.5460919 * 2.3005440 * H H H H 1 C 1.0842044 * 2.2356755 * 2.2135192 * 2.0954585 * 2 C 2.1977954 * 1.0801765 * 1.0767378 * 1.0863546 * 3 H 1.7452251 * 3.0814143 2.4020919 * 2.5460919 * 4 H 1.7477854 * 2.6909243 * 3.0485693 2.3005440 * 5 H 0.0000000 2.5305896 * 2.7698451 * 3.0099590 6 H 2.5305896 * 0.0000000 1.7788096 * 1.7512670 * 7 H 2.7698451 * 1.7788096 * 0.0000000 1.6800723 * 8 H 3.0099590 1.7512670 * 1.6800723 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.33% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08442852E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.2 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.13% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.298699267 -78.298699267 0.021121207 0.011562850 0.000000000 1.000000000 2 1 0 -78.300163107 -0.001463840 0.009384156 0.003828934 0.000000000 1.000000000 3 2 0 -78.300312185 -0.000149078 0.000476908 0.000152552 0.000000000 1.000000000 4 3 0 -78.300312551 -0.000000366 0.000153841 0.000043232 0.000000000 1.000000000 5 4 0 -78.300312571 -0.000000020 0.000005756 0.000003158 0.000000000 1.000000000 6 5 0 -78.300312571 0.000000000 0.000001831 0.000000823 0.000000000 1.000000000 7 6 0 -78.300312571 0.000000000 0.000000238 0.000000158 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3003125713 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 305.39%, TOTAL = 91.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.51% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.28% NSERCH= 2 ENERGY= -78.3003126 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0055269 0.0173004 -0.0069397 2 C 6.0 0.0008637 -0.0370652 0.0111410 3 H 1.0 0.0032843 -0.0053217 0.0000191 4 H 1.0 0.0019666 -0.0026893 0.0021040 5 H 1.0 -0.0004320 0.0025990 -0.0010888 6 H 1.0 0.0034897 0.0069393 -0.0004962 7 H 1.0 0.0033207 0.0152928 -0.0122776 8 H 1.0 -0.0069661 0.0029445 0.0075383 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5419827 0.0009168 2 STRETCH 3 1 1.0810816 -0.0040629 3 BEND 3 1 2 109.4039374 -0.0043740 4 STRETCH 4 1 1.0812686 -0.0034784 5 BEND 4 1 2 110.1215514 -0.0017830 6 TORSION 4 1 2 3 120.7031906 0.0031328 7 STRETCH 5 1 1.0842044 -0.0023196 8 BEND 5 1 2 112.4543032 0.0030215 9 TORSION 5 1 2 3 -119.2683267 -0.0014321 10 STRETCH 6 2 1.0801765 -0.0033999 11 BEND 6 2 1 115.8745185 0.0110262 12 TORSION 6 2 1 3 161.7077938 0.0081806 13 STRETCH 7 2 1.0767378 -0.0084856 14 BEND 7 2 1 114.2263483 0.0145457 15 TORSION 7 2 1 3 30.6122400 -0.0306322 16 STRETCH 8 2 1.0863546 -0.0025162 17 BEND 8 2 1 104.3980383 -0.0134869 18 TORSION 8 2 1 3 -79.8329130 0.0159734 MAXIMUM GRADIENT = 0.0159734 RMS GRADIENT = 0.0074727 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0078125504 PREDICTED ENERGY CHANGE WAS -0.0064412556 RATIO= 1.213 NR STEP HAS LENGTH = 0.243139 RADIUS OF STEP TAKEN= 0.24314 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00450325 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000783 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.24% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7713576452 0.0000275855 0.0004702099 C 6.0 0.7724254769 -0.0044209265 0.0001746137 H 1.0 -1.1413896929 0.5626497119 0.8495088219 H 1.0 -1.1447845243 0.4542723881 -0.9083183919 H 1.0 -1.1827686981 -0.9995537153 0.0868098985 H 1.0 1.1846043141 -0.8732584026 -0.4979096911 H 1.0 1.1559094380 0.0452584460 1.0128837989 H 1.0 1.1157146739 0.8629424090 -0.5506521716 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9173395 1.5437896 2 STRETCH 3 1 2.0478336 1.0836669 3 BEND 3 1 2 1.9210196 110.0663167 4 STRETCH 4 1 2.0455207 1.0824429 5 BEND 4 1 2 1.9241352 110.2448254 6 TORSION 4 1 2 3 2.0946720 120.0158649 7 STRETCH 5 1 2.0491781 1.0843783 8 BEND 5 1 2 1.9570875 112.1328563 9 TORSION 5 1 2 3 -2.0691988 -118.5563569 10 STRETCH 6 2 2.0465463 1.0829857 11 BEND 6 2 1 1.9638307 112.5192091 12 TORSION 6 2 1 3 2.6762436 153.3374635 13 STRETCH 7 2 2.0485083 1.0840239 14 BEND 7 2 1 1.9320500 110.6983112 15 TORSION 7 2 1 3 0.5342844 30.6122400 16 STRETCH 8 2 2.0471734 1.0833175 17 BEND 8 2 1 1.8909115 108.3412480 18 TORSION 8 2 1 3 -1.5516432 -88.9026091 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5437896 H 1 1.0836669 2 110.0663167 H 1 1.0824429 2 110.2448254 3 120.0158649 0 H 1 1.0843783 2 112.1328563 3 -118.5563569 0 H 2 1.0829857 1 112.5192091 3 153.3374635 0 H 2 1.0840239 1 110.6983112 3 30.6122400 0 H 2 1.0833175 1 108.3412480 3 -88.9026091 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5437896 * 1.0836669 * 1.0824429 * 2 C 1.5437896 * 0.0000000 2.1692455 * 2.1705882 * 3 H 1.0836669 * 2.1692455 * 0.0000000 1.7611683 * 4 H 1.0824429 * 2.1705882 * 1.7611683 * 0.0000000 5 H 1.0843783 * 2.1955817 * 1.7389369 * 1.7621956 * 6 H 2.1992722 * 1.0829857 * 3.0475592 2.7123469 * 7 H 2.1774723 * 1.0840239 * 2.3605017 * 3.0251451 8 H 2.1469513 * 1.0833175 * 2.6730407 * 2.3248211 * H H H H 1 C 1.0843783 * 2.1992722 * 2.1774723 * 2.1469513 * 2 C 2.1955817 * 1.0829857 * 1.0840239 * 1.0833175 * 3 H 1.7389369 * 3.0475592 2.3605017 * 2.6730407 * 4 H 1.7621956 * 2.7123469 * 3.0251451 2.3248211 * 5 H 0.0000000 2.4417826 * 2.7237219 * 3.0262643 6 H 2.4417826 * 0.0000000 1.7683307 * 1.7383673 * 7 H 2.7237219 * 1.7683307 * 0.0000000 1.7648987 * 8 H 3.0262643 1.7383673 * 1.7648987 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.21% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08221940E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9061 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 296.14%, TOTAL = 91.64% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301470955 -78.301470955 0.023006839 0.012108993 0.000000000 1.000000000 2 1 0 -78.303306852 -0.001835897 0.009757933 0.003906924 0.000000000 1.000000000 3 2 0 -78.303508488 -0.000201636 0.000477973 0.000210494 0.000000000 1.000000000 4 3 0 -78.303508835 -0.000000347 0.000178950 0.000047169 0.000000000 1.000000000 5 4 0 -78.303508859 -0.000000024 0.000009652 0.000004812 0.000000000 1.000000000 6 5 0 -78.303508859 0.000000000 0.000001806 0.000000983 0.000000000 1.000000000 7 6 0 -78.303508859 0.000000000 0.000000403 0.000000174 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3035088592 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.39% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 253.71%, TOTAL = 91.79% NSERCH= 3 ENERGY= -78.3035089 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0030373 0.0042555 -0.0050384 2 C 6.0 0.0058185 -0.0052623 0.0046218 3 H 1.0 0.0011919 -0.0044573 0.0008503 4 H 1.0 0.0030577 0.0005857 0.0019427 5 H 1.0 -0.0011744 0.0022433 0.0017927 6 H 1.0 0.0014562 0.0042179 -0.0009049 7 H 1.0 -0.0025627 0.0018389 -0.0000025 8 H 1.0 -0.0047500 -0.0034216 -0.0032618 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5437896 -0.0000305 2 STRETCH 3 1 1.0836669 -0.0020550 3 BEND 3 1 2 110.0663167 -0.0010890 4 STRETCH 4 1 1.0824429 -0.0024401 5 BEND 4 1 2 110.2448254 -0.0048211 6 TORSION 4 1 2 3 120.0158649 -0.0026852 7 STRETCH 5 1 1.0843783 -0.0014796 8 BEND 5 1 2 112.1328563 0.0038461 9 TORSION 5 1 2 3 -118.5563569 0.0037550 10 STRETCH 6 2 1.0829857 -0.0024134 11 BEND 6 2 1 112.5192091 0.0052474 12 TORSION 6 2 1 3 153.3374635 0.0054566 13 STRETCH 7 2 1.0840239 -0.0008246 14 BEND 7 2 1 110.6983112 -0.0049852 15 TORSION 7 2 1 3 30.6122400 -0.0035055 16 STRETCH 8 2 1.0833175 -0.0025862 17 BEND 8 2 1 108.3412480 -0.0084666 18 TORSION 8 2 1 3 -88.9026091 -0.0089292 MAXIMUM GRADIENT = 0.0089292 RMS GRADIENT = 0.0042142 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0031962879 PREDICTED ENERGY CHANGE WAS -0.0032327881 RATIO= 0.989 GDIIS STEP HAS LENGTH = 0.067592 RADIUS OF STEP TAKEN= 0.06759 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00048875 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.75% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7718851666 0.0010101677 0.0008076679 C 6.0 0.7719771749 -0.0017137078 -0.0014605867 H 1.0 -1.1508707715 0.5581963105 0.8519807371 H 1.0 -1.1714880035 0.4482720466 -0.9032752148 H 1.0 -1.1625755411 -1.0089038552 0.0693178203 H 1.0 1.1640716754 -0.8948009460 -0.4762607654 H 1.0 1.1699399428 0.0431365464 1.0078657988 H 1.0 1.1498271704 0.8624769066 -0.5418541149 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9174847 1.5438664 2 STRETCH 3 1 2.0515343 1.0856252 3 BEND 3 1 2 1.9295963 110.5577221 4 STRETCH 4 1 2.0502366 1.0849385 5 BEND 4 1 2 1.9474605 111.5812649 6 TORSION 4 1 2 3 2.1037092 120.5336607 7 STRETCH 5 1 2.0503824 1.0850156 8 BEND 5 1 2 1.9374866 111.0098060 9 TORSION 5 1 2 3 -2.0830305 -119.3488565 10 STRETCH 6 2 2.0499636 1.0847940 11 BEND 6 2 1 1.9428621 111.3177997 12 TORSION 6 2 1 3 2.6386091 151.1811654 13 STRETCH 7 2 2.0520074 1.0858755 14 BEND 7 2 1 1.9444836 111.4107063 15 TORSION 7 2 1 3 0.5342844 30.6122400 16 STRETCH 8 2 2.0541777 1.0870240 17 BEND 8 2 1 1.9250892 110.2994860 18 TORSION 8 2 1 3 -1.5494585 -88.7774317 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5438664 H 1 1.0856252 2 110.5577221 H 1 1.0849385 2 111.5812649 3 120.5336607 0 H 1 1.0850156 2 111.0098060 3 -119.3488565 0 H 2 1.0847940 1 111.3177997 3 151.1811654 0 H 2 1.0858755 1 111.4107063 3 30.6122400 0 H 2 1.0870240 1 110.2994860 3 -88.7774317 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5438664 * 1.0856252 * 1.0849385 * 2 C 1.5438664 * 0.0000000 2.1769716 * 2.1892496 * 3 H 1.0856252 * 2.1769716 * 0.0000000 1.7588155 * 4 H 1.0849385 * 2.1892496 * 1.7588155 * 0.0000000 5 H 1.0850156 * 2.1821860 * 1.7517138 * 1.7519641 * 6 H 2.1858638 * 1.0847940 * 3.0388131 2.7278243 * 7 H 2.1878358 * 1.0858755 * 2.3823831 * 3.0494064 8 H 2.1747609 * 1.0870240 * 2.7071338 * 2.3855178 * H H H H 1 C 1.0850156 * 2.1858638 * 2.1878358 * 2.1747609 * 2 C 2.1821860 * 1.0847940 * 1.0858755 * 1.0870240 * 3 H 1.7517138 * 3.0388131 2.3823831 * 2.7071338 * 4 H 1.7519641 * 2.7278243 * 3.0494064 2.3855178 * 5 H 0.0000000 2.3924805 * 2.7254889 * 3.0369069 6 H 2.3924805 * 0.0000000 1.7556745 * 1.7585593 * 7 H 2.7254889 * 1.7556745 * 0.0000000 1.7530987 * 8 H 3.0369069 1.7585593 * 1.7530987 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.72% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07857350E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9086 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.53% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303766026 -78.303766026 0.008108602 0.004715139 0.000000000 1.000000000 2 1 0 -78.303941038 -0.000175012 0.003927254 0.001562607 0.000000000 1.000000000 3 2 0 -78.303961839 -0.000020801 0.000110131 0.000071040 0.000000000 1.000000000 4 3 0 -78.303961888 -0.000000049 0.000039073 0.000014192 0.000000000 1.000000000 5 4 0 -78.303961890 -0.000000003 0.000002333 0.000001184 0.000000000 1.000000000 6 5 0 -78.303961890 0.000000000 0.000000647 0.000000230 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3039618905 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.37% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.31% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 252.84%, TOTAL = 91.71% NSERCH= 4 ENERGY= -78.3039619 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0006272 0.0022703 -0.0034631 2 C 6.0 0.0003574 -0.0040549 0.0020360 3 H 1.0 0.0005547 -0.0017911 0.0011833 4 H 1.0 -0.0011432 -0.0001609 0.0011150 5 H 1.0 -0.0002153 0.0009929 -0.0011003 6 H 1.0 0.0002072 0.0001860 0.0016841 7 H 1.0 0.0014277 0.0017352 -0.0004989 8 H 1.0 -0.0005612 0.0008226 -0.0009560 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5438664 0.0014301 2 STRETCH 3 1 1.0856252 -0.0001851 3 BEND 3 1 2 110.5577221 -0.0010760 4 STRETCH 4 1 1.0849385 -0.0005744 5 BEND 4 1 2 111.5812649 0.0029894 6 TORSION 4 1 2 3 120.5336607 -0.0006610 7 STRETCH 5 1 1.0850156 -0.0009161 8 BEND 5 1 2 111.0098060 0.0011946 9 TORSION 5 1 2 3 -119.3488565 -0.0019746 10 STRETCH 6 2 1.0847940 -0.0008153 11 BEND 6 2 1 111.3177997 0.0011021 12 TORSION 6 2 1 3 151.1811654 -0.0026736 13 STRETCH 7 2 1.0858755 0.0001311 14 BEND 7 2 1 111.4107063 0.0030361 15 TORSION 7 2 1 3 30.6122400 -0.0033591 16 STRETCH 8 2 1.0870240 0.0009342 17 BEND 8 2 1 110.2994860 -0.0019391 18 TORSION 8 2 1 3 -88.7774317 -0.0007256 MAXIMUM GRADIENT = 0.0030361 RMS GRADIENT = 0.0015371 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0004530312 PREDICTED ENERGY CHANGE WAS -0.0005048889 RATIO= 0.897 GDIIS STEP HAS LENGTH = 0.023271 RADIUS OF STEP TAKEN= 0.02327 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004880 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000014 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.67% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7712309659 0.0013891371 0.0015865804 C 6.0 0.7707373564 -0.0021741955 -0.0021172110 H 1.0 -1.1534553664 0.5597144826 0.8506237229 H 1.0 -1.1617501760 0.4450355785 -0.9091404880 H 1.0 -1.1563547934 -1.0113458702 0.0778077930 H 1.0 1.1604429128 -0.8921041470 -0.4868491582 H 1.0 1.1631039392 0.0446828743 1.0084465958 H 1.0 1.1538908078 0.8633647153 -0.5345702676 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9139140 1.5419769 2 STRETCH 3 1 2.0516254 1.0856734 3 BEND 3 1 2 1.9338462 110.8012241 4 STRETCH 4 1 2.0516815 1.0857031 5 BEND 4 1 2 1.9375853 111.0154622 6 TORSION 4 1 2 3 2.1080274 120.7810754 7 STRETCH 5 1 2.0525612 1.0861686 8 BEND 5 1 2 1.9311261 110.6453773 9 TORSION 5 1 2 3 -2.0781128 -119.0670921 10 STRETCH 6 2 2.0517334 1.0857305 11 BEND 6 2 1 1.9410999 111.2168341 12 TORSION 6 2 1 3 2.6506290 151.8698562 13 STRETCH 7 2 2.0504933 1.0850743 14 BEND 7 2 1 1.9382761 111.0550379 15 TORSION 7 2 1 3 0.5342844 30.6122400 16 STRETCH 8 2 2.0523073 1.0860343 17 BEND 8 2 1 1.9306470 110.6179245 18 TORSION 8 2 1 3 -1.5396017 -88.2126813 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5419769 H 1 1.0856734 2 110.8012241 H 1 1.0857031 2 111.0154622 3 120.7810754 0 H 1 1.0861686 2 110.6453773 3 -119.0670921 0 H 2 1.0857305 1 111.2168341 3 151.8698562 0 H 2 1.0850743 1 111.0550379 3 30.6122400 0 H 2 1.0860343 1 110.6179245 3 -88.2126813 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5419769 * 1.0856734 * 1.0857031 * 2 C 1.5419769 * 0.0000000 2.1783947 * 2.1810997 * 3 H 1.0856734 * 2.1783947 * 0.0000000 1.7635164 * 4 H 1.0857031 * 2.1810997 * 1.7635164 * 0.0000000 5 H 1.0861686 * 2.1768095 * 1.7508522 * 1.7593018 * 6 H 2.1836354 * 1.0857305 * 3.0415023 2.7127207 * 7 H 2.1811220 * 1.0850743 * 2.3783634 * 3.0401265 8 H 2.1763639 * 1.0860343 * 2.7082858 * 2.3827495 * H H H H 1 C 1.0861686 * 2.1836354 * 2.1811220 * 2.1763639 * 2 C 2.1768095 * 1.0857305 * 1.0850743 * 1.0860343 * 3 H 1.7508522 * 3.0415023 2.3783634 * 2.7082858 * 4 H 1.7593018 * 2.7127207 * 3.0401265 2.3827495 * 5 H 0.0000000 2.3875945 * 2.7131484 * 3.0375618 6 H 2.3875945 * 0.0000000 1.7645074 * 1.7561296 * 7 H 2.7131484 * 1.7645074 * 0.0000000 1.7467759 * 8 H 3.0375618 1.7561296 * 1.7467759 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.64% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07945378E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.46% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304009566 -78.304009566 0.002210482 0.001019869 0.000000000 1.000000000 2 1 0 -78.304024704 -0.000015138 0.001045476 0.000318487 0.000000000 1.000000000 3 2 0 -78.304026389 -0.000001686 0.000035205 0.000016076 0.000000000 1.000000000 4 3 0 -78.304026392 -0.000000003 0.000006549 0.000003621 0.000000000 1.000000000 5 4 0 -78.304026393 0.000000000 0.000000803 0.000000530 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3040263925 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.32% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 883.11%, TOTAL = 91.87% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.65% NSERCH= 5 ENERGY= -78.3040264 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0004254 0.0031893 -0.0020297 2 C 6.0 -0.0006358 -0.0044198 0.0014335 3 H 1.0 0.0002542 -0.0024001 0.0016225 4 H 1.0 0.0003689 0.0007044 -0.0000711 5 H 1.0 0.0002431 -0.0002730 -0.0000609 6 H 1.0 0.0000266 -0.0002083 -0.0001212 7 H 1.0 0.0000741 0.0035403 -0.0008318 8 H 1.0 0.0000944 -0.0001328 0.0000587 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5419769 -0.0004393 2 STRETCH 3 1 1.0856734 -0.0000549 3 BEND 3 1 2 110.8012241 -0.0005186 4 STRETCH 4 1 1.0857031 0.0002148 5 BEND 4 1 2 111.0154622 -0.0009770 6 TORSION 4 1 2 3 120.7810754 -0.0011562 7 STRETCH 5 1 1.0861686 0.0001641 8 BEND 5 1 2 110.6453773 -0.0006618 9 TORSION 5 1 2 3 -119.0670921 -0.0001543 10 STRETCH 6 2 1.0857305 0.0002344 11 BEND 6 2 1 111.2168341 -0.0001265 12 TORSION 6 2 1 3 151.8698562 0.0000131 13 STRETCH 7 2 1.0850743 -0.0005950 14 BEND 7 2 1 111.0550379 0.0006188 15 TORSION 7 2 1 3 30.6122400 -0.0068426 16 STRETCH 8 2 1.0860343 -0.0001013 17 BEND 8 2 1 110.6179245 0.0002855 18 TORSION 8 2 1 3 -88.2126813 -0.0000366 MAXIMUM GRADIENT = 0.0011562 RMS GRADIENT = 0.0004826 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000645021 PREDICTED ENERGY CHANGE WAS -0.0000682299 RATIO= 0.945 GDIIS STEP HAS LENGTH = 0.007843 RADIUS OF STEP TAKEN= 0.00784 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000679 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.61% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7710678524 0.0017316584 0.0016987789 C 6.0 0.7713009126 -0.0023698253 -0.0023424907 H 1.0 -1.1554381693 0.5593073348 0.8503860134 H 1.0 -1.1644105507 0.4410142977 -0.9096521404 H 1.0 -1.1588518737 -1.0098377972 0.0786573991 H 1.0 1.1608791131 -0.8912382052 -0.4886536757 H 1.0 1.1610777995 0.0439457815 1.0100530810 H 1.0 1.1539686729 0.8644072112 -0.5331260414 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9146749 1.5423795 2 STRETCH 3 1 2.0518120 1.0857722 3 BEND 3 1 2 1.9362977 110.9416835 4 STRETCH 4 1 2.0512437 1.0854714 5 BEND 4 1 2 1.9403981 111.1766240 6 TORSION 4 1 2 3 2.1128370 121.0566408 7 STRETCH 5 1 2.0523956 1.0860810 8 BEND 5 1 2 1.9334487 110.7784497 9 TORSION 5 1 2 3 -2.0769076 -118.9980410 10 STRETCH 6 2 2.0513382 1.0855214 11 BEND 6 2 1 1.9414605 111.2374913 12 TORSION 6 2 1 3 2.6519968 151.9482240 13 STRETCH 7 2 2.0519119 1.0858250 14 BEND 7 2 1 1.9352186 110.8798558 15 TORSION 7 2 1 3 0.5342844 30.6122400 16 STRETCH 8 2 2.0523054 1.0860333 17 BEND 8 2 1 1.9299792 110.5796648 18 TORSION 8 2 1 3 -1.5379237 -88.1165355 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5423795 H 1 1.0857722 2 110.9416835 H 1 1.0854714 2 111.1766240 3 121.0566408 0 H 1 1.0860810 2 110.7784497 3 -118.9980410 0 H 2 1.0855214 1 111.2374913 3 151.9482240 0 H 2 1.0858250 1 110.8798558 3 30.6122400 0 H 2 1.0860333 1 110.5796648 3 -88.1165355 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5423795 * 1.0857722 * 1.0854714 * 2 C 1.5423795 * 0.0000000 2.1805849 * 2.1832955 * 3 H 1.0857722 * 2.1805849 * 0.0000000 1.7640318 * 4 H 1.0854714 * 2.1832955 * 1.7640318 * 0.0000000 5 H 1.0860810 * 2.1787709 * 1.7486547 * 1.7554938 * 6 H 2.1840924 * 1.0855214 * 3.0434249 2.7127677 * 7 H 2.1798503 * 1.0858250 * 2.3785158 * 3.0415173 8 H 2.1762381 * 1.0860333 * 2.7093452 * 2.3866118 * H H H H 1 C 1.0860810 * 2.1840924 * 2.1798503 * 2.1762381 * 2 C 2.1787709 * 1.0855214 * 1.0858250 * 1.0860333 * 3 H 1.7486547 * 3.0434249 2.3785158 * 2.7093452 * 4 H 1.7554938 * 2.7127677 * 3.0415173 2.3866118 * 5 H 0.0000000 2.3910373 * 2.7129378 * 3.0391137 6 H 2.3910373 * 0.0000000 1.7665478 * 1.7562222 * 7 H 2.7129378 * 1.7665478 * 0.0000000 1.7477441 * 8 H 3.0391137 1.7562222 * 1.7477441 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.58% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07909769E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304030713 -78.304030713 0.000698768 0.000368328 0.000000000 1.000000000 2 1 0 -78.304032364 -0.000001651 0.000306376 0.000120023 0.000000000 1.000000000 3 2 0 -78.304032522 -0.000000158 0.000012140 0.000011685 0.000000000 1.000000000 4 3 0 -78.304032523 -0.000000001 0.000004939 0.000002103 0.000000000 1.000000000 5 4 0 -78.304032523 0.000000000 0.000000409 0.000000195 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3040325231 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 346.08%, TOTAL = 91.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.78% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.55% NSERCH= 6 ENERGY= -78.3040325 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003730 0.0038987 -0.0019090 2 C 6.0 0.0002018 -0.0049236 0.0005307 3 H 1.0 -0.0001514 -0.0027349 0.0017844 4 H 1.0 0.0000125 0.0000220 0.0000636 5 H 1.0 -0.0003156 0.0001484 -0.0002587 6 H 1.0 -0.0000802 -0.0000061 -0.0002223 7 H 1.0 -0.0000618 0.0037243 -0.0000326 8 H 1.0 0.0000217 -0.0001288 0.0000441 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5423795 0.0000842 2 STRETCH 3 1 1.0857722 0.0000439 3 BEND 3 1 2 110.9416835 0.0002924 4 STRETCH 4 1 1.0854714 -0.0000490 5 BEND 4 1 2 111.1766240 0.0000119 6 TORSION 4 1 2 3 121.0566408 -0.0000906 7 STRETCH 5 1 1.0860810 -0.0000438 8 BEND 5 1 2 110.7784497 0.0007264 9 TORSION 5 1 2 3 -118.9980410 -0.0004755 10 STRETCH 6 2 1.0855214 0.0000758 11 BEND 6 2 1 111.2374913 -0.0002355 12 TORSION 6 2 1 3 151.9482240 0.0003675 13 STRETCH 7 2 1.0858250 0.0001063 14 BEND 7 2 1 110.8798558 -0.0002404 15 TORSION 7 2 1 3 30.6122400 -0.0071349 16 STRETCH 8 2 1.0860333 -0.0001167 17 BEND 8 2 1 110.5796648 0.0001379 18 TORSION 8 2 1 3 -88.1165355 -0.0000565 MAXIMUM GRADIENT = 0.0007264 RMS GRADIENT = 0.0002541 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000061305 PREDICTED ENERGY CHANGE WAS -0.0000073547 RATIO= 0.834 GDIIS STEP HAS LENGTH = 0.003870 RADIUS OF STEP TAKEN= 0.00387 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000145 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.51% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7711479827 0.0019558828 0.0015490198 C 6.0 0.7712162033 -0.0024307365 -0.0024162507 H 1.0 -1.1549568735 0.5589830874 0.8508463564 H 1.0 -1.1650690335 0.4408357725 -0.9097945142 H 1.0 -1.1567556072 -1.0104134012 0.0796382054 H 1.0 1.1611547030 -0.8914984612 -0.4878030330 H 1.0 1.1608258601 0.0429582372 1.0101917774 H 1.0 1.1539886601 0.8647888447 -0.5327527520 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9146673 1.5423755 2 STRETCH 3 1 2.0518062 1.0857691 3 BEND 3 1 2 1.9358054 110.9134806 4 STRETCH 4 1 2.0513205 1.0855120 5 BEND 4 1 2 1.9410784 111.2156021 6 TORSION 4 1 2 3 2.1141021 121.1291290 7 STRETCH 5 1 2.0524920 1.0861320 8 BEND 5 1 2 1.9311013 110.6439540 9 TORSION 5 1 2 3 -2.0749868 -118.8879857 10 STRETCH 6 2 2.0511093 1.0854003 11 BEND 6 2 1 1.9419968 111.2682232 12 TORSION 6 2 1 3 2.6503002 151.8510140 13 STRETCH 7 2 2.0520989 1.0859240 14 BEND 7 2 1 1.9350616 110.8708635 15 TORSION 7 2 1 3 0.5342844 30.6122400 16 STRETCH 8 2 2.0526300 1.0862050 17 BEND 8 2 1 1.9298370 110.5715157 18 TORSION 8 2 1 3 -1.5381521 -88.1296238 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5423755 H 1 1.0857691 2 110.9134806 H 1 1.0855120 2 111.2156021 3 121.1291290 0 H 1 1.0861320 2 110.6439540 3 -118.8879857 0 H 2 1.0854003 1 111.2682232 3 151.8510140 0 H 2 1.0859240 1 110.8708635 3 30.6122400 0 H 2 1.0862050 1 110.5715157 3 -88.1296238 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5423755 * 1.0857691 * 1.0855120 * 2 C 1.5423755 * 0.0000000 2.1802260 * 2.1838088 * 3 H 1.0857691 * 2.1802260 * 0.0000000 1.7646295 * 4 H 1.0855120 * 2.1838088 * 1.7646295 * 0.0000000 5 H 1.0861320 * 2.1771167 * 1.7486482 * 1.7564653 * 6 H 2.1843809 * 1.0854003 * 3.0430662 2.7137627 * 7 H 2.1798083 * 1.0859240 * 2.3779239 * 3.0421113 8 H 2.1762606 * 1.0862050 * 2.7090761 * 2.3874516 * H H H H 1 C 1.0861320 * 2.1843809 * 2.1798083 * 2.1762606 * 2 C 2.1771167 * 1.0854003 * 1.0859240 * 1.0862050 * 3 H 1.7486482 * 3.0430662 2.3779239 * 2.7090761 * 4 H 1.7564653 * 2.7137627 * 3.0421113 2.3874516 * 5 H 0.0000000 2.3893176 * 2.7104807 * 3.0382471 6 H 2.3893176 * 0.0000000 1.7655588 * 1.7568770 * 7 H 2.7104807 * 1.7655588 * 0.0000000 1.7481791 * 8 H 3.0382471 1.7568770 * 1.7481791 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.3 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.48% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07909988E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 241.98%, TOTAL = 91.86% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304034429 -78.304034429 0.000381689 0.000158166 0.000000000 1.000000000 2 1 0 -78.304034732 -0.000000303 0.000171879 0.000055227 0.000000000 1.000000000 3 2 0 -78.304034763 -0.000000031 0.000006441 0.000003404 0.000000000 1.000000000 4 3 0 -78.304034763 0.000000000 0.000002694 0.000000898 0.000000000 1.000000000 5 4 0 -78.304034763 0.000000000 0.000000103 0.000000053 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3040347634 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.70% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.64% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 253.80%, TOTAL = 92.03% NSERCH= 7 ENERGY= -78.3040348 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000883 0.0042743 -0.0021417 2 C 6.0 0.0000585 -0.0052269 0.0003681 3 H 1.0 -0.0000753 -0.0027934 0.0018597 4 H 1.0 0.0000168 0.0000932 0.0000037 5 H 1.0 -0.0000385 0.0000075 -0.0001250 6 H 1.0 -0.0000374 0.0000102 0.0000272 7 H 1.0 0.0000172 0.0035689 0.0000264 8 H 1.0 -0.0000296 0.0000661 -0.0000184 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5423755 0.0000122 2 STRETCH 3 1 1.0857691 0.0000482 3 BEND 3 1 2 110.9134806 0.0001206 4 STRETCH 4 1 1.0855120 0.0000285 5 BEND 4 1 2 111.2156021 -0.0000590 6 TORSION 4 1 2 3 121.1291290 -0.0001639 7 STRETCH 5 1 1.0861320 -0.0000023 8 BEND 5 1 2 110.6439540 0.0000856 9 TORSION 5 1 2 3 -118.8879857 -0.0002386 10 STRETCH 6 2 1.0854003 -0.0000340 11 BEND 6 2 1 111.2682232 -0.0000554 12 TORSION 6 2 1 3 151.8510140 -0.0000363 13 STRETCH 7 2 1.0859240 0.0001800 14 BEND 7 2 1 110.8708635 -0.0001255 15 TORSION 7 2 1 3 30.6122400 -0.0068337 16 STRETCH 8 2 1.0862050 0.0000514 17 BEND 8 2 1 110.5715157 -0.0001048 18 TORSION 8 2 1 3 -88.1296238 0.0000357 MAXIMUM GRADIENT = 0.0002386 RMS GRADIENT = 0.0001003 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000022403 PREDICTED ENERGY CHANGE WAS -0.0000018289 RATIO= 1.225 GDIIS STEP HAS LENGTH = 0.002969 RADIUS OF STEP TAKEN= 0.00297 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000065 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.99% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7712160294 0.0021003753 0.0014087345 C 6.0 0.7711526905 -0.0024304923 -0.0023716079 H 1.0 -1.1544975912 0.5586939223 0.8511223273 H 1.0 -1.1657810808 0.4399814916 -0.9100639758 H 1.0 -1.1559864316 -1.0105083224 0.0807056992 H 1.0 1.1614593135 -0.8911842992 -0.4881075374 H 1.0 1.1608095284 0.0422612080 1.0099725460 H 1.0 1.1547504267 0.8646867236 -0.5321642211 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9146758 1.5423800 2 STRETCH 3 1 2.0516494 1.0856861 3 BEND 3 1 2 1.9352654 110.8825419 4 STRETCH 4 1 2.0512052 1.0854510 5 BEND 4 1 2 1.9418822 111.2616522 6 TORSION 4 1 2 3 2.1156994 121.2206473 7 STRETCH 5 1 2.0525180 1.0861458 8 BEND 5 1 2 1.9301729 110.5907581 9 TORSION 5 1 2 3 -2.0731387 -118.7821005 10 STRETCH 6 2 2.0511686 1.0854317 11 BEND 6 2 1 1.9423741 111.2898408 12 TORSION 6 2 1 3 2.6501731 151.8437339 13 STRETCH 7 2 2.0516112 1.0856659 14 BEND 7 2 1 1.9353169 110.8854924 15 TORSION 7 2 1 3 0.5342844 30.6122400 16 STRETCH 8 2 2.0525242 1.0861490 17 BEND 8 2 1 1.9305247 110.6109191 18 TORSION 8 2 1 3 -1.5384019 -88.1439333 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5423800 H 1 1.0856861 2 110.8825419 H 1 1.0854510 2 111.2616522 3 121.2206473 0 H 1 1.0861458 2 110.5907581 3 -118.7821005 0 H 2 1.0854317 1 111.2898408 3 151.8437339 0 H 2 1.0856659 1 110.8854924 3 30.6122400 0 H 2 1.0861490 1 110.6109191 3 -88.1439333 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5423800 * 1.0856861 * 1.0854510 * 2 C 1.5423800 * 0.0000000 2.1797802 * 2.1843411 * 3 H 1.0856861 * 2.1797802 * 0.0000000 1.7652187 * 4 H 1.0854510 * 2.1843411 * 1.7652187 * 0.0000000 5 H 1.0861458 * 2.1764623 * 1.7481246 * 1.7565993 * 6 H 2.1846779 * 1.0854317 * 3.0429163 2.7140555 * 7 H 2.1798020 * 1.0856659 * 2.3775162 * 3.0426544 8 H 2.1767182 * 1.0861490 * 2.7091954 * 2.3891524 * H H H H 1 C 1.0861458 * 2.1846779 * 2.1798020 * 2.1767182 * 2 C 2.1764623 * 1.0854317 * 1.0856659 * 1.0861490 * 3 H 1.7481246 * 3.0429163 2.3775162 * 2.7091954 * 4 H 1.7565993 * 2.7140555 * 3.0426544 2.3891524 * 5 H 0.0000000 2.3892136 * 2.7091335 * 3.0383336 6 H 2.3892136 * 0.0000000 1.7650963 * 1.7564365 * 7 H 2.7091335 * 1.7650963 * 0.0000000 1.7477432 * 8 H 3.0383336 1.7564365 * 1.7477432 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.96% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07916180E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.78% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304035031 -78.304035031 0.000305613 0.000129831 0.000000000 1.000000000 2 1 0 -78.304035280 -0.000000249 0.000139657 0.000042218 0.000000000 1.000000000 3 2 0 -78.304035307 -0.000000027 0.000005572 0.000002567 0.000000000 1.000000000 4 3 0 -78.304035307 0.000000000 0.000002211 0.000000575 0.000000000 1.000000000 5 4 0 -78.304035307 0.000000000 0.000000107 0.000000054 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3040353069 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.58% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 231.54%, TOTAL = 91.95% NSERCH= 8 ENERGY= -78.3040353 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000966 0.0045812 -0.0023656 2 C 6.0 -0.0000508 -0.0051862 0.0006798 3 H 1.0 0.0000160 -0.0029511 0.0019056 4 H 1.0 0.0000055 0.0000127 0.0000033 5 H 1.0 0.0000220 -0.0000028 -0.0000357 6 H 1.0 0.0000531 0.0000302 0.0000221 7 H 1.0 0.0000071 0.0035448 -0.0002203 8 H 1.0 0.0000435 -0.0000288 0.0000108 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5423800 0.0000566 2 STRETCH 3 1 1.0856861 -0.0000272 3 BEND 3 1 2 110.8825419 -0.0000227 4 STRETCH 4 1 1.0854510 0.0000004 5 BEND 4 1 2 111.2616522 -0.0000123 6 TORSION 4 1 2 3 121.2206473 -0.0000247 7 STRETCH 5 1 1.0861458 -0.0000078 8 BEND 5 1 2 110.5907581 -0.0000425 9 TORSION 5 1 2 3 -118.7821005 -0.0000687 10 STRETCH 6 2 1.0854317 -0.0000155 11 BEND 6 2 1 111.2898408 0.0001290 12 TORSION 6 2 1 3 151.8437339 -0.0000095 13 STRETCH 7 2 1.0856659 -0.0000569 14 BEND 7 2 1 110.8854924 0.0000385 15 TORSION 7 2 1 3 30.6122400 -0.0068068 16 STRETCH 8 2 1.0861490 -0.0000129 17 BEND 8 2 1 110.6109191 0.0001056 18 TORSION 8 2 1 3 -88.1439333 -0.0000107 MAXIMUM GRADIENT = 0.0001290 RMS GRADIENT = 0.0000500 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000005436 PREDICTED ENERGY CHANGE WAS -0.0000005770 RATIO= 0.942 GDIIS STEP HAS LENGTH = 0.000884 RADIUS OF STEP TAKEN= 0.00088 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.91% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7711452972 0.0021235892 0.0013621614 C 6.0 0.7711487591 -0.0024359459 -0.0023512522 H 1.0 -1.1544640643 0.5586341157 0.8511425889 H 1.0 -1.1658259675 0.4397623896 -0.9101649378 H 1.0 -1.1559374331 -1.0104602230 0.0810574350 H 1.0 1.1610521073 -0.8912679331 -0.4883196676 H 1.0 1.1607115775 0.0421300825 1.0100710622 H 1.0 1.1544225598 0.8649208240 -0.5320094769 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9145346 1.5423053 2 STRETCH 3 1 2.0516926 1.0857090 3 BEND 3 1 2 1.9352680 110.8826906 4 STRETCH 4 1 2.0511862 1.0854410 5 BEND 4 1 2 1.9420463 111.2710589 6 TORSION 4 1 2 3 2.1160581 121.2411963 7 STRETCH 5 1 2.0525438 1.0861594 8 BEND 5 1 2 1.9301685 110.5905094 9 TORSION 5 1 2 3 -2.0726111 -118.7518661 10 STRETCH 6 2 2.0512124 1.0854548 11 BEND 6 2 1 1.9419636 111.2663189 12 TORSION 6 2 1 3 2.6502367 151.8473787 13 STRETCH 7 2 2.0516755 1.0856999 14 BEND 7 2 1 1.9352549 110.8819364 15 TORSION 7 2 1 3 0.5342844 30.6122400 16 STRETCH 8 2 2.0525457 1.0861604 17 BEND 8 2 1 1.9301627 110.5901740 18 TORSION 8 2 1 3 -1.5382974 -88.1379494 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5423053 H 1 1.0857090 2 110.8826906 H 1 1.0854410 2 111.2710589 3 121.2411963 0 H 1 1.0861594 2 110.5905094 3 -118.7518661 0 H 2 1.0854548 1 111.2663189 3 151.8473787 0 H 2 1.0856999 1 110.8819364 3 30.6122400 0 H 2 1.0861604 1 110.5901740 3 -88.1379494 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5423053 * 1.0857090 * 1.0854410 * 2 C 1.5423053 * 0.0000000 2.1797330 * 2.1843846 * 3 H 1.0857090 * 2.1797330 * 0.0000000 1.7653509 * 4 H 1.0854410 * 2.1843846 * 1.7653509 * 0.0000000 5 H 1.0861594 * 2.1764033 * 1.7478817 * 1.7566346 * 6 H 2.1843359 * 1.0854548 * 3.0426946 2.7136611 * 7 H 2.1797168 * 1.0856999 * 2.3774089 * 3.0427282 8 H 2.1763998 * 1.0861604 * 2.7088519 * 2.3889986 * H H H H 1 C 1.0861594 * 2.1843359 * 2.1797168 * 2.1763998 * 2 C 2.1764033 * 1.0854548 * 1.0856999 * 1.0861604 * 3 H 1.7478817 * 3.0426946 2.3774089 * 2.7088519 * 4 H 1.7566346 * 2.7136611 * 3.0427282 2.3889986 * 5 H 0.0000000 2.3888988 * 2.7088513 * 3.0382015 6 H 2.3888988 * 0.0000000 1.7653347 * 1.7567446 * 7 H 2.7088513 * 1.7653347 * 0.0000000 1.7478663 * 8 H 3.0382015 1.7567446 * 1.7478663 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.88% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07918917E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.69% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304035348 -78.304035348 0.000089572 0.000040750 0.000000000 1.000000000 2 1 0 -78.304035368 -0.000000020 0.000039675 0.000013599 0.000000000 1.000000000 3 2 0 -78.304035369 -0.000000002 0.000001197 0.000001030 0.000000000 1.000000000 4 3 0 -78.304035370 0.000000000 0.000000485 0.000000192 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3040353695 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 808.52%, TOTAL = 92.11% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.90% NSERCH= 9 ENERGY= -78.3040354 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000076 0.0046318 -0.0024869 2 C 6.0 0.0000019 -0.0051952 0.0006929 3 H 1.0 0.0000083 -0.0029878 0.0019466 4 H 1.0 0.0000022 0.0000009 0.0000018 5 H 1.0 0.0000082 -0.0000013 0.0000036 6 H 1.0 -0.0000105 -0.0000231 0.0000073 7 H 1.0 -0.0000034 0.0035600 -0.0001770 8 H 1.0 -0.0000143 0.0000148 0.0000117 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5423053 -0.0000228 2 STRETCH 3 1 1.0857090 -0.0000108 3 BEND 3 1 2 110.8826906 -0.0000189 4 STRETCH 4 1 1.0854410 -0.0000020 5 BEND 4 1 2 111.2710589 -0.0000033 6 TORSION 4 1 2 3 121.2411963 -0.0000030 7 STRETCH 5 1 1.0861594 -0.0000014 8 BEND 5 1 2 110.5905094 -0.0000170 9 TORSION 5 1 2 3 -118.7518661 0.0000068 10 STRETCH 6 2 1.0854548 0.0000119 11 BEND 6 2 1 111.2663189 -0.0000325 12 TORSION 6 2 1 3 151.8473787 -0.0000334 13 STRETCH 7 2 1.0856999 -0.0000201 14 BEND 7 2 1 110.8819364 -0.0000140 15 TORSION 7 2 1 3 30.6122400 -0.0068324 16 STRETCH 8 2 1.0861604 0.0000011 17 BEND 8 2 1 110.5901740 -0.0000324 18 TORSION 8 2 1 3 -88.1379494 0.0000339 MAXIMUM GRADIENT = 0.0000339 RMS GRADIENT = 0.0000190 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7711452972 0.0021235892 0.0013621614 C 6.0 0.7711487591 -0.0024359459 -0.0023512522 H 1.0 -1.1544640643 0.5586341157 0.8511425889 H 1.0 -1.1658259675 0.4397623896 -0.9101649378 H 1.0 -1.1559374331 -1.0104602230 0.0810574350 H 1.0 1.1610521073 -0.8912679331 -0.4883196676 H 1.0 1.1607115775 0.0421300825 1.0100710622 H 1.0 1.1544225598 0.8649208240 -0.5320094769 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9145346 1.5423053 2 STRETCH 3 1 2.0516926 1.0857090 3 BEND 3 1 2 1.9352680 110.8826906 4 STRETCH 4 1 2.0511862 1.0854410 5 BEND 4 1 2 1.9420463 111.2710589 6 TORSION 4 1 2 3 2.1160581 121.2411963 7 STRETCH 5 1 2.0525438 1.0861594 8 BEND 5 1 2 1.9301685 110.5905094 9 TORSION 5 1 2 3 -2.0726111 -118.7518661 10 STRETCH 6 2 2.0512124 1.0854548 11 BEND 6 2 1 1.9419636 111.2663189 12 TORSION 6 2 1 3 2.6502367 151.8473787 13 STRETCH 7 2 2.0516755 1.0856999 14 BEND 7 2 1 1.9352549 110.8819364 15 TORSION 7 2 1 3 0.5342844 30.6122400 16 STRETCH 8 2 2.0525457 1.0861604 17 BEND 8 2 1 1.9301627 110.5901740 18 TORSION 8 2 1 3 -1.5382974 -88.1379494 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5423053 H 1 1.0857090 2 110.8826906 H 1 1.0854410 2 111.2710589 3 121.2411963 0 H 1 1.0861594 2 110.5905094 3 -118.7518661 0 H 2 1.0854548 1 111.2663189 3 151.8473787 0 H 2 1.0856999 1 110.8819364 3 30.6122400 0 H 2 1.0861604 1 110.5901740 3 -88.1379494 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5423053 * 1.0857090 * 1.0854410 * 2 C 1.5423053 * 0.0000000 2.1797330 * 2.1843846 * 3 H 1.0857090 * 2.1797330 * 0.0000000 1.7653509 * 4 H 1.0854410 * 2.1843846 * 1.7653509 * 0.0000000 5 H 1.0861594 * 2.1764033 * 1.7478817 * 1.7566346 * 6 H 2.1843359 * 1.0854548 * 3.0426946 2.7136611 * 7 H 2.1797168 * 1.0856999 * 2.3774089 * 3.0427282 8 H 2.1763998 * 1.0861604 * 2.7088519 * 2.3889986 * H H H H 1 C 1.0861594 * 2.1843359 * 2.1797168 * 2.1763998 * 2 C 2.1764033 * 1.0854548 * 1.0856999 * 1.0861604 * 3 H 1.7478817 * 3.0426946 2.3774089 * 2.7088519 * 4 H 1.7566346 * 2.7136611 * 3.0427282 2.3889986 * 5 H 0.0000000 2.3888988 * 2.7088513 * 3.0382015 6 H 2.3888988 * 0.0000000 1.7653347 * 1.7567446 * 7 H 2.7088513 * 1.7653347 * 0.0000000 1.7478663 * 8 H 3.0382015 1.7567446 * 1.7478663 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2162721667 ELECTRONIC ENERGY = -120.5203075363 TOTAL ENERGY = -78.3040353695 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0349 -11.0346 -0.9795 -0.8129 -0.5723 A A A A A 1 C 1 S 0.697251 0.705556 0.165424 -0.145592 -0.000318 2 C 1 S 0.030557 0.022934 -0.454878 0.437225 0.001192 3 C 1 X 0.002618 -0.003314 -0.057000 -0.148121 -0.001945 4 C 1 Y -0.000062 -0.000046 0.001031 -0.001450 -0.119655 5 C 1 Z 0.000034 0.000046 -0.000641 0.001495 -0.381502 6 C 2 S -0.704842 0.697973 0.165424 0.145593 -0.000328 7 C 2 S -0.030803 0.022602 -0.454879 -0.437227 0.001228 8 C 2 X 0.002582 0.003342 0.057001 -0.148112 -0.000605 9 C 2 Y -0.000076 0.000057 -0.001321 -0.001760 -0.126955 10 C 2 Z -0.000008 -0.000009 -0.000272 0.000519 -0.379150 11 H 3 S -0.005006 -0.004933 -0.112246 0.168868 -0.300662 12 H 4 S -0.004997 -0.004928 -0.111976 0.168888 0.227627 13 H 5 S -0.005003 -0.004944 -0.112177 0.169077 0.073064 14 H 6 S 0.005050 -0.004874 -0.111975 -0.168875 0.228196 15 H 7 S 0.005059 -0.004878 -0.112249 -0.168876 -0.300432 16 H 8 S 0.005056 -0.004890 -0.112176 -0.169075 0.072291 6 7 8 9 10 -0.5704 -0.4714 -0.4606 -0.4583 0.6440 A A A A A 1 C 1 S -0.000848 -0.022044 -0.000094 0.001681 0.009592 2 C 1 S 0.002871 0.093367 0.000304 -0.006990 -0.056291 3 C 1 X -0.001342 0.539743 -0.001730 -0.023627 -0.048848 4 C 1 Y 0.378733 -0.016880 -0.136168 -0.388743 -0.665988 5 C 1 Z -0.130388 0.002831 -0.384475 0.123821 0.263272 6 C 2 S 0.000844 -0.022037 0.000075 0.001680 -0.009594 7 C 2 S -0.002857 0.093342 -0.000220 -0.006988 0.056302 8 C 2 X -0.001276 -0.539752 0.000313 0.023626 -0.049158 9 C 2 Y 0.383217 0.016303 0.114807 0.387528 -0.693851 10 C 2 Z -0.116636 -0.004714 0.391398 -0.127424 0.176882 11 H 3 S 0.079603 -0.148379 -0.375507 -0.104761 0.176289 12 H 4 S 0.223231 -0.156227 0.275803 -0.260579 0.521722 13 H 5 S -0.302903 -0.126554 0.099033 0.385664 -0.675936 14 H 6 S -0.222677 -0.155932 -0.276297 -0.260216 -0.521103 15 H 7 S -0.080389 -0.148789 0.375233 -0.105202 -0.177099 16 H 8 S 0.303141 -0.126449 -0.098719 0.385731 0.676097 11 12 13 14 15 0.6456 0.6837 0.7364 0.7848 0.7982 A A A A A 1 C 1 S -0.000005 -0.099355 -0.149374 -0.176740 0.005132 2 C 1 S 0.000002 0.571326 0.967708 1.128455 -0.033282 3 C 1 X 0.003457 0.975860 -0.442785 -0.220275 0.012528 4 C 1 Y 0.292716 -0.041083 0.023188 -0.036675 0.785293 5 C 1 Z 0.657973 0.007846 -0.006419 -0.040152 -0.328769 6 C 2 S -0.000002 0.099296 -0.149472 0.176689 0.004984 7 C 2 S -0.000019 -0.570951 0.968308 -1.128121 -0.032342 8 C 2 X 0.000814 0.976045 0.442449 -0.219775 -0.012942 9 C 2 Y 0.148065 -0.039883 -0.023529 -0.006485 -0.829299 10 C 2 Z 0.704810 0.011989 0.005278 0.055363 0.192843 11 H 3 S -0.698535 0.067839 -0.525346 -0.499608 -0.102501 12 H 4 S 0.471597 0.083434 -0.540524 -0.564250 -0.513503 13 H 5 S 0.226328 0.014428 -0.498017 -0.571015 0.672450 14 H 6 S 0.472358 -0.083514 -0.540877 0.563585 -0.513804 15 H 7 S -0.698303 -0.068306 -0.525175 0.499455 -0.103216 16 H 8 S 0.225651 -0.014477 -0.498311 0.571298 0.672202 16 0.8029 A 1 C 1 S 0.011366 2 C 1 S -0.072718 3 C 1 X 0.004943 4 C 1 Y -0.295792 5 C 1 Z -0.800601 6 C 2 S -0.011437 7 C 2 S 0.073196 8 C 2 X 0.010624 9 C 2 Y 0.228443 10 C 2 Z 0.822240 11 H 3 S 0.712063 12 H 4 S -0.438673 13 H 5 S -0.172183 14 H 6 S 0.438594 15 H 7 S -0.712196 16 H 8 S 0.171620 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.2508164664 TWO ELECTRON ENERGY = 67.7305089302 NUCLEAR REPULSION ENERGY = 42.2162721667 ------------------ TOTAL ENERGY = -78.3040353695 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7305089302 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.9256829089 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2162721667 ------------------ TOTAL POTENTIAL ENERGY = -155.9789018120 TOTAL KINETIC ENERGY = 77.6748664425 VIRIAL RATIO (V/T) = 2.0081000323 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.990543 1.012433 0.720176 0.577672 0.558451 2 1.012224 0.990752 0.720180 0.577660 0.558474 3 -0.000456 -0.000536 0.093454 0.140595 0.270744 4 -0.000456 -0.000535 0.092839 0.140564 0.154667 5 -0.000455 -0.000537 0.093528 0.141184 0.016115 6 -0.000467 -0.000525 0.092839 0.140541 0.155442 7 -0.000467 -0.000525 0.093459 0.140607 0.270330 8 -0.000466 -0.000526 0.093526 0.141178 0.015777 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.559237 0.835482 0.460615 0.461291 2 0.559299 0.835493 0.460635 0.461181 3 0.018585 0.057919 0.334980 0.025967 4 0.148743 0.063904 0.181293 0.159904 5 0.273369 0.042686 0.023098 0.352945 6 0.148010 0.063670 0.181951 0.159459 7 0.018956 0.058227 0.334476 0.026186 8 0.273800 0.042618 0.022953 0.353068 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18186 1.01143 3 C 1 X 0.96323 0.99930 4 C 1 Y 1.02039 1.04563 5 C 1 Z 1.01841 1.04328 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18186 1.01143 8 C 2 X 0.96323 0.99930 9 C 2 Y 1.01928 1.04431 10 C 2 Z 1.01951 1.04460 11 H 3 S 0.94125 0.97157 12 H 4 S 0.94092 0.97134 13 H 5 S 0.94193 0.97213 14 H 6 S 0.94092 0.97134 15 H 7 S 0.94125 0.97157 16 H 8 S 0.94193 0.97213 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7208800 2 0.3606404 4.7208720 3 0.3851631 -0.0202766 0.6237920 4 0.3856313 -0.0201323 -0.0216817 0.6222649 5 0.3844526 -0.0204545 -0.0226563 -0.0221899 0.6257378 6 -0.0201354 0.3856306 0.0017303 0.0001454 -0.0048475 7 -0.0202763 0.3851636 -0.0049424 0.0017302 0.0001228 8 -0.0204550 0.3844547 0.0001230 -0.0048465 0.0017665 6 7 8 6 0.6222636 7 -0.0216828 0.6237914 8 -0.0221832 -0.0226577 0.6257256 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.175901 -0.175901 6.084956 -0.084956 2 C 6.175898 -0.175898 6.084953 -0.084953 3 H 0.941251 0.058749 0.971572 0.028428 4 H 0.940921 0.059079 0.971345 0.028655 5 H 0.941931 0.058069 0.972131 0.027869 6 H 0.940921 0.059079 0.971344 0.028656 7 H 0.941249 0.058751 0.971571 0.028429 8 H 0.941927 0.058073 0.972128 0.027872 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.542 1.007 1 3 1.086 0.985 1 4 1.085 0.985 1 5 1.086 0.985 2 6 1.085 0.985 2 7 1.086 0.985 2 8 1.086 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000018 0.001207 0.003792 0.003979 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.80% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.79% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3040353695 7.586435778E-06 4.631783207E-03-2.486907315E-03 1.926264070E-06-5.195183144E-03 6.928631000E-04 8.291981606E-06-2.987814492E-03 1.946620533E-03 2.248992800E-06 8.850906228E-07 1.817676349E-06 8.235137779E-06-1.321934648E-06 3.622093694E-06 -1.050463736E-05-2.312731248E-05 7.274968244E-06-3.442517890E-06 3.559953255E-03 -1.769547381E-04-1.434165455E-05 1.482533013E-05 1.166368201E-05 1.788888136E-05 1.207176869E-03 3.791532484E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.77% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -29.39451 COORD 2= 0.00000 HAS ENERGY VALUE -78.3040353695 C -0.7711452972 0.0021235892 0.0013621614 C 0.7711487591 -0.0024359459 -0.0023512522 H -1.1544640643 0.5586341157 0.8511425889 H -1.1658259675 0.4397623896 -0.9101649378 H -1.1559374331 -1.0104602230 0.0810574350 H 1.1610521073 -0.8912679331 -0.4883196676 H 1.1607115775 0.0421300825 1.0100710622 H 1.1544225598 0.8649208240 -0.5320094769 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.03070333 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00048828 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000068 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.5877128 33.6734640 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7659839260 0.0007528930 -0.0000976485 C 6.0 0.7652938453 -0.0324700126 -0.0017261626 H 1.0 -1.1486245975 0.7266331578 0.7539198204 H 1.0 -1.1597060616 0.3034128084 -0.9977452054 H 1.0 -1.1868223629 -1.0016293113 0.2446943777 H 1.0 1.1479275494 -0.7586871450 -0.7554227268 H 1.0 1.1693098626 0.1380086963 1.0227878001 H 1.0 1.1861322822 0.9699121917 -0.2465181889 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.5877128 33.6734640 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 33.6734640 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.69% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04852956E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 305.56%, TOTAL = 92.11% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.261023123 -78.261023123 0.059792079 0.038542257 0.000000000 1.000000000 2 1 0 -78.273202300 -0.012179176 0.031795427 0.013736652 0.000000000 1.000000000 3 2 0 -78.274861256 -0.001658957 0.001411520 0.000825011 0.000000000 1.000000000 4 3 0 -78.274868449 -0.000007193 0.000512453 0.000243215 0.000000000 1.000000000 5 4 0 -78.274869134 -0.000000685 0.000056669 0.000026585 0.000000000 1.000000000 6 5 0 -78.274869146 -0.000000012 0.000022033 0.000007811 0.000000000 1.000000000 7 6 0 -78.274869148 -0.000000001 0.000001624 0.000000972 0.000000000 1.000000000 8 7 0 -78.274869148 0.000000000 0.000000496 0.000000239 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2748691476 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.85% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 251.82%, TOTAL = 92.23% NSERCH= 0 ENERGY= -78.2748691 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0281799 -0.0008999 -0.0004503 2 C 6.0 -0.0289406 -0.0731949 -0.0065181 3 H 1.0 -0.0081380 0.0154019 0.0163208 4 H 1.0 -0.0079079 0.0072924 -0.0205991 5 H 1.0 -0.0085714 -0.0208537 0.0047280 6 H 1.0 -0.0044419 -0.0062397 -0.0379263 7 H 1.0 0.0064785 0.0641960 0.0081253 8 H 1.0 0.0233415 0.0142979 0.0363197 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0035414 2 STRETCH 3 1 1.1143870 0.0238697 3 BEND 3 1 2 110.9854990 -0.0001375 4 STRETCH 4 1 1.1144150 0.0232151 5 BEND 4 1 2 110.9869450 -0.0006143 6 TORSION 4 1 2 3 119.9932530 -0.0019762 7 STRETCH 5 1 1.1143600 0.0230338 8 BEND 5 1 2 110.9948120 -0.0002945 9 TORSION 5 1 2 3 -120.0061940 -0.0006948 10 STRETCH 6 2 1.1143870 0.0281919 11 BEND 6 2 1 110.9854990 -0.0323925 12 TORSION 6 2 1 3 179.9743770 0.0424302 13 STRETCH 7 2 1.1144150 0.0196389 14 BEND 7 2 1 110.9869450 -0.0044163 15 TORSION 7 2 1 3 33.6734640 -0.1218279 16 STRETCH 8 2 1.1143600 0.0136977 17 BEND 8 2 1 110.9948120 0.0407798 18 TORSION 8 2 1 3 -59.9938060 0.0762897 MAXIMUM GRADIENT = 0.0762897 RMS GRADIENT = 0.0272611 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.452572 TRIM/QA LAMBDA FOR NON-TS MODES = -0.12792980 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00867513 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002334 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000003 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.19% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7672381888 0.0067163456 0.0004002434 C 6.0 0.7676759094 -0.0330982436 0.0032635301 H 1.0 -1.1410913638 0.6752315234 0.7714426458 H 1.0 -1.1479636986 0.3509495766 -0.9584735182 H 1.0 -1.1839121432 -0.9807889659 0.1859906063 H 1.0 1.2293821770 -0.7539708195 -0.6581979270 H 1.0 1.1726013430 0.0765816484 1.0111788048 H 1.0 1.0657718211 0.9461218642 -0.3955644672 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9015480 1.5354331 2 STRETCH 3 1 2.0537986 1.0868234 3 BEND 3 1 2 1.9374547 111.0079762 4 STRETCH 4 1 2.0552779 1.0876062 5 BEND 4 1 2 1.9388404 111.0873700 6 TORSION 4 1 2 3 2.0995063 120.2928517 7 STRETCH 5 1 2.0555736 1.0877627 8 BEND 5 1 2 1.9380652 111.0429538 9 TORSION 5 1 2 3 -2.0926648 -119.9008609 10 STRETCH 6 2 2.0443668 1.0818323 11 BEND 6 2 1 2.0294886 116.2811312 12 TORSION 6 2 1 3 3.0288754 173.5417769 13 STRETCH 7 2 2.0630820 1.0917360 14 BEND 7 2 1 1.9496888 111.7089382 15 TORSION 7 2 1 3 0.5877128 33.6734640 16 STRETCH 8 2 2.0759456 1.0985431 17 BEND 8 2 1 1.8208676 104.3280258 18 TORSION 8 2 1 3 -1.2489515 -71.5596484 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5354331 H 1 1.0868234 2 111.0079762 H 1 1.0876062 2 111.0873700 3 120.2928517 0 H 1 1.0877627 2 111.0429538 3 -119.9008609 0 H 2 1.0818323 1 116.2811312 3 173.5417769 0 H 2 1.0917360 1 111.7089382 3 33.6734640 0 H 2 1.0985431 1 104.3280258 3 -71.5596484 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5354331 * 1.0868234 * 1.0876062 * 2 C 1.5354331 * 0.0000000 2.1760567 * 2.1776377 * 3 H 1.0868234 * 2.1760567 * 0.0000000 1.7600613 * 4 H 1.0876062 * 2.1776377 * 1.7600613 * 0.0000000 5 H 1.0877627 * 2.1772007 * 1.7569837 * 1.7563081 * 6 H 2.2358196 * 1.0818323 * 3.1153870 2.6387095 * 7 H 2.1884999 * 1.0917360 * 2.4018803 * 3.0561136 8 H 2.0974262 * 1.0985431 * 2.5110819 * 2.3604494 * H H H H 1 C 1.0877627 * 2.2358196 * 2.1884999 * 2.0974262 * 2 C 2.1772007 * 1.0818323 * 1.0917360 * 1.0985431 * 3 H 1.7569837 * 3.1153870 2.4018803 * 2.5110819 * 4 H 1.7563081 * 2.6387095 * 3.0561136 2.3604494 * 5 H 0.0000000 2.5667275 * 2.7114800 * 3.0186536 6 H 2.5667275 * 0.0000000 1.8654383 * 1.7280219 * 7 H 2.7114800 * 1.8654383 * 0.0000000 1.6572385 * 8 H 3.0186536 1.7280219 * 1.6572385 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.16% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07845772E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.98% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.293989703 -78.293989703 0.022860665 0.011284562 0.000000000 1.000000000 2 1 0 -78.295771031 -0.001781328 0.010642853 0.003548961 0.000000000 1.000000000 3 2 0 -78.295952183 -0.000181152 0.000776537 0.000333302 0.000000000 1.000000000 4 3 0 -78.295953074 -0.000000891 0.000099912 0.000048107 0.000000000 1.000000000 5 4 0 -78.295953111 -0.000000037 0.000025102 0.000014824 0.000000000 1.000000000 6 5 0 -78.295953113 -0.000000002 0.000002419 0.000001119 0.000000000 1.000000000 7 6 0 -78.295953113 0.000000000 0.000000680 0.000000249 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2959531127 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.82% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.76% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 248.81%, TOTAL = 92.13% NSERCH= 1 ENERGY= -78.2959531 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0063751 0.0180865 -0.0005458 2 C 6.0 -0.0053829 -0.0701956 0.0039305 3 H 1.0 -0.0026226 -0.0004557 0.0009755 4 H 1.0 -0.0017892 0.0009206 -0.0007813 5 H 1.0 0.0015097 -0.0012629 -0.0007835 6 H 1.0 0.0015736 0.0135526 -0.0121425 7 H 1.0 0.0004655 0.0306125 0.0024517 8 H 1.0 -0.0001292 0.0087417 0.0068954 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5354331 -0.0030214 2 STRETCH 3 1 1.0868234 0.0013139 3 BEND 3 1 2 111.0079762 0.0047016 4 STRETCH 4 1 1.0876062 0.0016066 5 BEND 4 1 2 111.0873700 0.0027225 6 TORSION 4 1 2 3 120.2928517 -0.0010910 7 STRETCH 5 1 1.0877627 0.0004345 8 BEND 5 1 2 111.0429538 -0.0037364 9 TORSION 5 1 2 3 -119.9008609 -0.0019138 10 STRETCH 6 2 1.0818323 -0.0009349 11 BEND 6 2 1 116.2811312 0.0036776 12 TORSION 6 2 1 3 173.5417769 0.0332727 13 STRETCH 7 2 1.0917360 0.0055116 14 BEND 7 2 1 111.7089382 -0.0052462 15 TORSION 7 2 1 3 33.6734640 -0.0577104 16 STRETCH 8 2 1.0985431 0.0052538 17 BEND 8 2 1 104.3280258 -0.0035206 18 TORSION 8 2 1 3 -71.5596484 0.0194493 MAXIMUM GRADIENT = 0.0332727 RMS GRADIENT = 0.0096021 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0210839652 PREDICTED ENERGY CHANGE WAS -0.0230364315 RATIO= 0.915 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.219113 RADIUS OF STEP TAKEN= 0.21911 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00342530 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000644 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.08% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7717793526 0.0033321226 -0.0007696822 C 6.0 0.7694623171 -0.0185404231 0.0026044577 H 1.0 -1.1250557475 0.6308861544 0.8062473681 H 1.0 -1.1378286369 0.3848745366 -0.9446363800 H 1.0 -1.1971909445 -0.9837924312 0.1428933372 H 1.0 1.2209261981 -0.8175020107 -0.5682923047 H 1.0 1.1975911388 0.0434228370 0.9904217637 H 1.0 1.0691465377 0.9231936263 -0.4484800734 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9128249 1.5414006 2 STRETCH 3 1 2.0439682 1.0816214 3 BEND 3 1 2 1.9104744 109.4621174 4 STRETCH 4 1 2.0444453 1.0818739 5 BEND 4 1 2 1.9232767 110.1956378 6 TORSION 4 1 2 3 2.1053786 120.6293062 7 STRETCH 5 1 2.0493110 1.0844487 8 BEND 5 1 2 1.9595515 112.2740300 9 TORSION 5 1 2 3 -2.0827792 -119.3344567 10 STRETCH 6 2 2.0423755 1.0807786 11 BEND 6 2 1 2.0119816 115.2780549 12 TORSION 6 2 1 3 2.8524615 163.4340041 13 STRETCH 7 2 2.0378545 1.0783862 14 BEND 7 2 1 1.9803039 113.4630582 15 TORSION 7 2 1 3 0.5877128 33.6734640 16 STRETCH 8 2 2.0528993 1.0863475 17 BEND 8 2 1 1.8365386 105.2259124 18 TORSION 8 2 1 3 -1.3597822 -77.9097797 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5414006 H 1 1.0816214 2 109.4621174 H 1 1.0818739 2 110.1956378 3 120.6293062 0 H 1 1.0844487 2 112.2740300 3 -119.3344567 0 H 2 1.0807786 1 115.2780549 3 163.4340041 0 H 2 1.0783862 1 113.4630582 3 33.6734640 0 H 2 1.0863475 1 105.2259124 3 -77.9097797 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5414006 * 1.0816214 * 1.0818739 * 2 C 1.5414006 * 0.0000000 2.1579610 * 2.1674334 * 3 H 1.0816214 * 2.1579610 * 0.0000000 1.7681286 * 4 H 1.0818739 * 2.1674334 * 1.7681286 * 0.0000000 5 H 1.0844487 * 2.1952488 * 1.7471202 * 1.7491409 * 6 H 2.2286153 * 1.0807786 * 3.0807173 2.6741482 * 7 H 2.2051050 * 1.0783862 * 2.4028570 * 3.0520853 8 H 2.1060859 * 1.0863475 * 2.5444662 * 2.3252307 * H H H H 1 C 1.0844487 * 2.2286153 * 2.2051050 * 2.1060859 * 2 C 2.1952488 * 1.0807786 * 1.0783862 * 1.0863475 * 3 H 1.7471202 * 3.0807173 2.4028570 * 2.5444662 * 4 H 1.7491409 * 2.6741482 * 3.0520853 2.3252307 * 5 H 0.0000000 2.5260103 * 2.7401564 * 3.0203649 6 H 2.5260103 * 0.0000000 1.7808216 * 1.7514032 * 7 H 2.7401564 * 1.7808216 * 0.0000000 1.6914293 * 8 H 3.0203649 1.7514032 * 1.6914293 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.05% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08385018E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.4 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.84% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.300503789 -78.300503789 0.018674502 0.009413314 0.000000000 1.000000000 2 1 0 -78.301533340 -0.001029551 0.007764284 0.003121784 0.000000000 1.000000000 3 2 0 -78.301639162 -0.000105822 0.000402000 0.000111976 0.000000000 1.000000000 4 3 0 -78.301639402 -0.000000240 0.000136198 0.000033657 0.000000000 1.000000000 5 4 0 -78.301639415 -0.000000014 0.000004507 0.000002409 0.000000000 1.000000000 6 5 0 -78.301639415 0.000000000 0.000001504 0.000000645 0.000000000 1.000000000 7 6 0 -78.301639415 0.000000000 0.000000222 0.000000105 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016394155 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 263.73%, TOTAL = 92.23% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.17% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.95% NSERCH= 2 ENERGY= -78.3016394 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0050894 0.0151733 -0.0054420 2 C 6.0 0.0011124 -0.0330662 0.0083956 3 H 1.0 0.0030157 -0.0047591 0.0002349 4 H 1.0 0.0018447 -0.0023391 0.0018485 5 H 1.0 -0.0004333 0.0022433 -0.0010865 6 H 1.0 0.0029607 0.0063379 -0.0007806 7 H 1.0 0.0024705 0.0140093 -0.0094633 8 H 1.0 -0.0058812 0.0024006 0.0062934 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5414006 0.0008185 2 STRETCH 3 1 1.0816214 -0.0035710 3 BEND 3 1 2 109.4621174 -0.0041051 4 STRETCH 4 1 1.0818739 -0.0030618 5 BEND 4 1 2 110.1956378 -0.0017965 6 TORSION 4 1 2 3 120.6293062 0.0028098 7 STRETCH 5 1 1.0844487 -0.0020160 8 BEND 5 1 2 112.2740300 0.0027274 9 TORSION 5 1 2 3 -119.3344567 -0.0014259 10 STRETCH 6 2 1.0807786 -0.0030362 11 BEND 6 2 1 115.2780549 0.0094078 12 TORSION 6 2 1 3 163.4340041 0.0080729 13 STRETCH 7 2 1.0783862 -0.0068828 14 BEND 7 2 1 113.4630582 0.0110880 15 TORSION 7 2 1 3 33.6734640 -0.0274064 16 STRETCH 8 2 1.0863475 -0.0021546 17 BEND 8 2 1 105.2259124 -0.0113508 18 TORSION 8 2 1 3 -77.9097797 0.0132502 MAXIMUM GRADIENT = 0.0132502 RMS GRADIENT = 0.0062653 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0056863027 PREDICTED ENERGY CHANGE WAS -0.0044528555 RATIO= 1.277 NR STEP HAS LENGTH = 0.228167 RADIUS OF STEP TAKEN= 0.22817 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00396241 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000674 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.91% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7709644067 -0.0004301763 0.0002114753 C 6.0 0.7720995611 -0.0026501727 -0.0004677381 H 1.0 -1.1431827962 0.5822191342 0.8357117859 H 1.0 -1.1482912289 0.4322722554 -0.9185862655 H 1.0 -1.1775271459 -1.0002480755 0.1103306350 H 1.0 1.1754180941 -0.8698012898 -0.5109811765 H 1.0 1.1524607744 0.0180428071 1.0153276742 H 1.0 1.1276062135 0.8741924351 -0.5287513070 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9159716 1.5430657 2 STRETCH 3 1 2.0493620 1.0844757 3 BEND 3 1 2 1.9223277 110.1412660 4 STRETCH 4 1 2.0473647 1.0834188 5 BEND 4 1 2 1.9267401 110.3940755 6 TORSION 4 1 2 3 2.0933963 119.9427709 7 STRETCH 5 1 2.0502051 1.0849218 8 BEND 5 1 2 1.9535299 111.9290167 9 TORSION 5 1 2 3 -2.0699551 -118.5996924 10 STRETCH 6 2 2.0486243 1.0840853 11 BEND 6 2 1 1.9534607 111.9250538 12 TORSION 6 2 1 3 2.7116408 155.3655741 13 STRETCH 7 2 2.0501074 1.0848701 14 BEND 7 2 1 1.9285439 110.4974269 15 TORSION 7 2 1 3 0.5877128 33.6734640 16 STRETCH 8 2 2.0478228 1.0836611 17 BEND 8 2 1 1.9040409 109.0935072 18 TORSION 8 2 1 3 -1.5040362 -86.1749292 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5430657 H 1 1.0844757 2 110.1412660 H 1 1.0834188 2 110.3940755 3 119.9427709 0 H 1 1.0849218 2 111.9290167 3 -118.5996924 0 H 2 1.0840853 1 111.9250538 3 155.3655741 0 H 2 1.0848701 1 110.4974269 3 33.6734640 0 H 2 1.0836611 1 109.0935072 3 -86.1749292 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5430657 * 1.0844757 * 1.0834188 * 2 C 1.5430657 * 0.0000000 2.1701555 * 2.1725561 * 3 H 1.0844757 * 2.1701555 * 0.0000000 1.7607021 * 4 H 1.0834188 * 2.1725561 * 1.7607021 * 0.0000000 5 H 1.0849218 * 2.1928343 * 1.7411375 * 1.7639839 * 6 H 2.1921517 * 1.0840853 * 3.0492385 2.6946544 * 7 H 2.1749406 * 1.0848701 * 2.3707670 * 3.0339857 8 H 2.1562321 * 1.0836611 * 2.6652375 * 2.3509517 * H H H H 1 C 1.0849218 * 2.1921517 * 2.1749406 * 2.1562321 * 2 C 2.1928343 * 1.0840853 * 1.0848701 * 1.0836611 * 3 H 1.7411375 * 3.0492385 2.3707670 * 2.6652375 * 4 H 1.7639839 * 2.6946544 * 3.0339857 2.3509517 * 5 H 0.0000000 2.4370876 * 2.6990331 * 3.0390118 6 H 2.4370876 * 0.0000000 1.7659029 * 1.7447395 * 7 H 2.6990331 * 1.7659029 * 0.0000000 1.7657264 * 8 H 3.0390118 1.7447395 * 1.7657264 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.88% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08132406E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9067 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 309.69%, TOTAL = 92.29% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302258236 -78.302258236 0.022012666 0.011225017 0.000000000 1.000000000 2 1 0 -78.303888169 -0.001629933 0.009387990 0.003645576 0.000000000 1.000000000 3 2 0 -78.304068247 -0.000180078 0.000460123 0.000200012 0.000000000 1.000000000 4 3 0 -78.304068561 -0.000000315 0.000170664 0.000044628 0.000000000 1.000000000 5 4 0 -78.304068583 -0.000000021 0.000008633 0.000004354 0.000000000 1.000000000 6 5 0 -78.304068583 0.000000000 0.000001606 0.000000894 0.000000000 1.000000000 7 6 0 -78.304068583 0.000000000 0.000000375 0.000000152 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3040685829 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.12% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.06% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 252.09%, TOTAL = 92.43% NSERCH= 3 ENERGY= -78.3040686 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0021976 0.0022118 -0.0044894 2 C 6.0 0.0050973 -0.0022159 0.0026140 3 H 1.0 0.0008338 -0.0038043 0.0011938 4 H 1.0 0.0024850 0.0011278 0.0015047 5 H 1.0 -0.0012439 0.0017111 0.0017758 6 H 1.0 0.0008874 0.0025122 -0.0003793 7 H 1.0 -0.0023051 0.0012831 0.0005440 8 H 1.0 -0.0035570 -0.0028256 -0.0027635 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5430657 0.0001244 2 STRETCH 3 1 1.0844757 -0.0014104 3 BEND 3 1 2 110.1412660 -0.0007708 4 STRETCH 4 1 1.0834188 -0.0016911 5 BEND 4 1 2 110.3940755 -0.0041357 6 TORSION 4 1 2 3 119.9427709 -0.0031943 7 STRETCH 5 1 1.0849218 -0.0009305 8 BEND 5 1 2 111.9290167 0.0035242 9 TORSION 5 1 2 3 -118.5996924 0.0037112 10 STRETCH 6 2 1.0840853 -0.0015007 11 BEND 6 2 1 111.9250538 0.0031895 12 TORSION 6 2 1 3 155.3655741 0.0030444 13 STRETCH 7 2 1.0848701 -0.0002743 14 BEND 7 2 1 110.4974269 -0.0048394 15 TORSION 7 2 1 3 33.6734640 -0.0024352 16 STRETCH 8 2 1.0836611 -0.0021060 17 BEND 8 2 1 109.0935072 -0.0062037 18 TORSION 8 2 1 3 -86.1749292 -0.0074095 MAXIMUM GRADIENT = 0.0074095 RMS GRADIENT = 0.0033569 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0024291675 PREDICTED ENERGY CHANGE WAS -0.0025909710 RATIO= 0.938 GDIIS STEP HAS LENGTH = 0.048948 RADIUS OF STEP TAKEN= 0.04895 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00025741 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.38% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7714469414 0.0009422234 0.0004906528 C 6.0 0.7713289203 -0.0016917223 -0.0012537466 H 1.0 -1.1499963713 0.5824797123 0.8356918163 H 1.0 -1.1693426760 0.4220340438 -0.9170838199 H 1.0 -1.1610784099 -1.0072982096 0.0973986138 H 1.0 1.1626691496 -0.8823613060 -0.4998545809 H 1.0 1.1670490548 0.0180985472 1.0096058788 H 1.0 1.1521045099 0.8759714454 -0.5166718109 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9154300 1.5427791 2 STRETCH 3 1 2.0519385 1.0858391 3 BEND 3 1 2 1.9288022 110.5122232 4 STRETCH 4 1 2.0506639 1.0851646 5 BEND 4 1 2 1.9459056 111.4921784 6 TORSION 4 1 2 3 2.1041978 120.5616555 7 STRETCH 5 1 2.0508123 1.0852431 8 BEND 5 1 2 1.9364298 110.9492556 9 TORSION 5 1 2 3 -2.0834153 -119.3709058 10 STRETCH 6 2 2.0504433 1.0850479 11 BEND 6 2 1 1.9418213 111.2581641 12 TORSION 6 2 1 3 2.6938533 154.3464226 13 STRETCH 7 2 2.0517442 1.0857363 14 BEND 7 2 1 1.9426973 111.3083555 15 TORSION 7 2 1 3 0.5877128 33.6734640 16 STRETCH 8 2 2.0535841 1.0867099 17 BEND 8 2 1 1.9278868 110.4597768 18 TORSION 8 2 1 3 -1.4931636 -85.5519722 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5427791 H 1 1.0858391 2 110.5122232 H 1 1.0851646 2 111.4921784 3 120.5616555 0 H 1 1.0852431 2 110.9492556 3 -119.3709058 0 H 2 1.0850479 1 111.2581641 3 154.3464226 0 H 2 1.0857363 1 111.3083555 3 33.6734640 0 H 2 1.0867099 1 110.4597768 3 -85.5519722 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5427791 * 1.0858391 * 1.0851646 * 2 C 1.5427791 * 0.0000000 2.1755976 * 2.1873487 * 3 H 1.0858391 * 2.1755976 * 0.0000000 1.7602101 * 4 H 1.0851646 * 2.1873487 * 1.7602101 * 0.0000000 5 H 1.0852431 * 2.1806363 * 1.7528815 * 1.7527788 * 6 H 2.1843479 * 1.0850479 * 3.0459588 2.7044050 * 7 H 2.1854918 * 1.0857363 * 2.3911235 * 3.0551634 8 H 2.1755880 * 1.0867099 * 2.6860181 * 2.3990636 * H H H H 1 C 1.0852431 * 2.1843479 * 2.1854918 * 2.1755880 * 2 C 2.1806363 * 1.0850479 * 1.0857363 * 1.0867099 * 3 H 1.7528815 * 3.0459588 2.3911235 * 2.6860181 * 4 H 1.7527788 * 2.7044050 * 3.0551634 2.3990636 * 5 H 0.0000000 2.4025244 * 2.7025429 * 3.0454232 6 H 2.4025244 * 0.0000000 1.7576456 * 1.7584449 * 7 H 2.7025429 * 1.7576456 * 0.0000000 1.7509120 * 8 H 3.0454232 1.7584449 * 1.7509120 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.35% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07877931E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9085 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.18% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304253540 -78.304253540 0.005503115 0.003237419 0.000000000 1.000000000 2 1 0 -78.304334656 -0.000081116 0.002628947 0.001066306 0.000000000 1.000000000 3 2 0 -78.304344092 -0.000009435 0.000072326 0.000046526 0.000000000 1.000000000 4 3 0 -78.304344118 -0.000000026 0.000026388 0.000009327 0.000000000 1.000000000 5 4 0 -78.304344119 -0.000000002 0.000001761 0.000000883 0.000000000 1.000000000 6 5 0 -78.304344119 0.000000000 0.000000433 0.000000162 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3043441194 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.03% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.97% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 248.42%, TOTAL = 92.33% NSERCH= 4 ENERGY= -78.3043441 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0005928 0.0020131 -0.0031043 2 C 6.0 0.0000013 -0.0037882 0.0016637 3 H 1.0 0.0005850 -0.0016447 0.0014015 4 H 1.0 -0.0010081 -0.0001302 0.0008830 5 H 1.0 -0.0002296 0.0007760 -0.0011304 6 H 1.0 0.0001442 0.0000447 0.0013272 7 H 1.0 0.0012651 0.0022061 -0.0006081 8 H 1.0 -0.0001651 0.0005231 -0.0004326 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5427791 0.0012450 2 STRETCH 3 1 1.0858391 -0.0000068 3 BEND 3 1 2 110.5122232 -0.0012792 4 STRETCH 4 1 1.0851646 -0.0004275 5 BEND 4 1 2 111.4921784 0.0025687 6 TORSION 4 1 2 3 120.5616555 -0.0004718 7 STRETCH 5 1 1.0852431 -0.0007395 8 BEND 5 1 2 110.9492556 0.0010849 9 TORSION 5 1 2 3 -119.3709058 -0.0020143 10 STRETCH 6 2 1.0850479 -0.0005942 11 BEND 6 2 1 111.2581641 0.0007877 12 TORSION 6 2 1 3 154.3464226 -0.0021650 13 STRETCH 7 2 1.0857363 -0.0000648 14 BEND 7 2 1 111.3083555 0.0028312 15 TORSION 7 2 1 3 33.6734640 -0.0042437 16 STRETCH 8 2 1.0867099 0.0005699 17 BEND 8 2 1 110.4597768 -0.0007993 18 TORSION 8 2 1 3 -85.5519722 -0.0002096 MAXIMUM GRADIENT = 0.0028312 RMS GRADIENT = 0.0013051 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002755365 PREDICTED ENERGY CHANGE WAS -0.0003211985 RATIO= 0.858 GDIIS STEP HAS LENGTH = 0.019248 RADIUS OF STEP TAKEN= 0.01925 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003333 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000009 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.30% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7707937726 0.0013975179 0.0010936850 C 6.0 0.7704200632 -0.0022923267 -0.0017578463 H 1.0 -1.1527797703 0.5835078750 0.8341554596 H 1.0 -1.1609186653 0.4194415023 -0.9218540937 H 1.0 -1.1559925644 -1.0088512937 0.1050618793 H 1.0 1.1601944871 -0.8797504201 -0.5086571490 H 1.0 1.1610806392 0.0189016801 1.0105208329 H 1.0 1.1528655675 0.8774050684 -0.5113188053 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9124854 1.5412209 2 STRETCH 3 1 2.0516871 1.0857061 3 BEND 3 1 2 1.9332115 110.7648574 4 STRETCH 4 1 2.0517160 1.0857213 5 BEND 4 1 2 1.9376397 111.0185760 6 TORSION 4 1 2 3 2.1078728 120.7722164 7 STRETCH 5 1 2.0525855 1.0861815 8 BEND 5 1 2 1.9311279 110.6454764 9 TORSION 5 1 2 3 -2.0785844 -119.0941116 10 STRETCH 6 2 2.0517272 1.0857273 11 BEND 6 2 1 1.9409895 111.2105036 12 TORSION 6 2 1 3 2.7040463 154.9304425 13 STRETCH 7 2 2.0508300 1.0852525 14 BEND 7 2 1 1.9371333 110.9895632 15 TORSION 7 2 1 3 0.5877128 33.6734640 16 STRETCH 8 2 2.0525805 1.0861788 17 BEND 8 2 1 1.9294663 110.5502762 18 TORSION 8 2 1 3 -1.4852115 -85.0963506 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5412209 H 1 1.0857061 2 110.7648574 H 1 1.0857213 2 111.0185760 3 120.7722164 0 H 1 1.0861815 2 110.6454764 3 -119.0941116 0 H 2 1.0857273 1 111.2105036 3 154.9304425 0 H 2 1.0852525 1 110.9895632 3 33.6734640 0 H 2 1.0861788 1 110.5502762 3 -85.0963506 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5412209 * 1.0857061 * 1.0857213 * 2 C 1.5412209 * 0.0000000 2.1772943 * 2.1804829 * 3 H 1.0857061 * 2.1772943 * 0.0000000 1.7636762 * 4 H 1.0857213 * 2.1804829 * 1.7636762 * 0.0000000 5 H 1.0861815 * 2.1761519 * 1.7513411 * 1.7591478 * 6 H 2.1828842 * 1.0857273 * 3.0486260 2.6918762 * 7 H 2.1797679 * 1.0852525 * 2.3882703 * 3.0473244 8 H 2.1749531 * 1.0861788 * 2.6856428 * 2.3941319 * H H H H 1 C 1.0861815 * 2.1828842 * 2.1797679 * 2.1749531 * 2 C 2.1761519 * 1.0857273 * 1.0852525 * 1.0861788 * 3 H 1.7513411 * 3.0486260 2.3882703 * 2.6856428 * 4 H 1.7591478 * 2.6918762 * 3.0473244 2.3941319 * 5 H 0.0000000 2.3995917 * 2.6916464 * 3.0444563 6 H 2.3995917 * 0.0000000 1.7650717 * 1.7571728 * 7 H 2.6916464 * 1.7650717 * 0.0000000 1.7473098 * 8 H 3.0444563 1.7571728 * 1.7473098 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.27% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07954060E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.10% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304377300 -78.304377300 0.001912510 0.000955294 0.000000000 1.000000000 2 1 0 -78.304387935 -0.000010636 0.000898291 0.000303785 0.000000000 1.000000000 3 2 0 -78.304389115 -0.000001180 0.000022628 0.000010651 0.000000000 1.000000000 4 3 0 -78.304389117 -0.000000002 0.000004985 0.000002235 0.000000000 1.000000000 5 4 0 -78.304389117 0.000000000 0.000000475 0.000000485 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3043891171 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 91.98% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 874.94%, TOTAL = 92.49% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.28% NSERCH= 5 ENERGY= -78.3043891 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0003182 0.0031810 -0.0020140 2 C 6.0 -0.0005037 -0.0046503 0.0011358 3 H 1.0 0.0002341 -0.0023054 0.0016323 4 H 1.0 0.0002726 0.0006056 -0.0000434 5 H 1.0 0.0001841 -0.0002119 -0.0001064 6 H 1.0 0.0000130 -0.0001964 -0.0000826 7 H 1.0 0.0000789 0.0035521 -0.0006214 8 H 1.0 0.0000392 0.0000251 0.0000998 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5412209 -0.0003704 2 STRETCH 3 1 1.0857061 -0.0000660 3 BEND 3 1 2 110.7648574 -0.0004677 4 STRETCH 4 1 1.0857213 0.0001721 5 BEND 4 1 2 111.0185760 -0.0007317 6 TORSION 4 1 2 3 120.7722164 -0.0010245 7 STRETCH 5 1 1.0861815 0.0001216 8 BEND 5 1 2 110.6454764 -0.0004994 9 TORSION 5 1 2 3 -119.0941116 -0.0002439 10 STRETCH 6 2 1.0857273 0.0002020 11 BEND 6 2 1 111.2105036 -0.0001307 12 TORSION 6 2 1 3 154.9304425 -0.0000511 13 STRETCH 7 2 1.0852525 -0.0004819 14 BEND 7 2 1 110.9895632 0.0005363 15 TORSION 7 2 1 3 33.6734640 -0.0068261 16 STRETCH 8 2 1.0861788 -0.0000126 17 BEND 8 2 1 110.5502762 0.0000951 18 TORSION 8 2 1 3 -85.0963506 0.0001904 MAXIMUM GRADIENT = 0.0010245 RMS GRADIENT = 0.0004031 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000449977 PREDICTED ENERGY CHANGE WAS -0.0000454558 RATIO= 0.990 GDIIS STEP HAS LENGTH = 0.006726 RADIUS OF STEP TAKEN= 0.00673 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000470 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.25% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7706917342 0.0017122864 0.0011953707 C 6.0 0.7708830232 -0.0023621372 -0.0019472202 H 1.0 -1.1548223636 0.5827359202 0.8341654802 H 1.0 -1.1629974285 0.4160743405 -0.9222726189 H 1.0 -1.1577661729 -1.0077024127 0.1058304332 H 1.0 1.1604822560 -0.8789536721 -0.5101030596 H 1.0 1.1592805775 0.0178983745 1.0118937415 H 1.0 1.1535454866 0.8776851905 -0.5105617644 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9131703 1.5415833 2 STRETCH 3 1 2.0518841 1.0858103 3 BEND 3 1 2 1.9355824 110.9007003 4 STRETCH 4 1 2.0513696 1.0855380 5 BEND 4 1 2 1.9397777 111.1410737 6 TORSION 4 1 2 3 2.1123879 121.0309128 7 STRETCH 5 1 2.0525011 1.0861368 8 BEND 5 1 2 1.9327643 110.7392347 9 TORSION 5 1 2 3 -2.0770669 -119.0071685 10 STRETCH 6 2 2.0513955 1.0855518 11 BEND 6 2 1 1.9411891 111.2219450 12 TORSION 6 2 1 3 2.7046696 154.9661552 13 STRETCH 7 2 2.0520169 1.0858806 14 BEND 7 2 1 1.9344862 110.8378962 15 TORSION 7 2 1 3 0.5877128 33.6734640 16 STRETCH 8 2 2.0524223 1.0860951 17 BEND 8 2 1 1.9295844 110.5570444 18 TORSION 8 2 1 3 -1.4849904 -85.0836804 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5415833 H 1 1.0858103 2 110.9007003 H 1 1.0855380 2 111.1410737 3 121.0309128 0 H 1 1.0861368 2 110.7392347 3 -119.0071685 0 H 2 1.0855518 1 111.2219450 3 154.9661552 0 H 2 1.0858806 1 110.8378962 3 33.6734640 0 H 2 1.0860951 1 110.5570444 3 -85.0836804 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5415833 * 1.0858103 * 1.0855380 * 2 C 1.5415833 * 0.0000000 2.1793957 * 2.1821965 * 3 H 1.0858103 * 2.1793957 * 0.0000000 1.7643463 * 4 H 1.0855380 * 2.1821965 * 1.7643463 * 0.0000000 5 H 1.0861368 * 2.1776163 * 1.7492783 * 1.7561787 * 6 H 2.1832159 * 1.0855518 * 3.0502836 2.6917539 * 7 H 2.1786616 * 1.0858806 * 2.3886610 * 3.0483633 8 H 2.1752960 * 1.0860951 * 2.6877218 * 2.3976992 * H H H H 1 C 1.0861368 * 2.1832159 * 2.1786616 * 2.1752960 * 2 C 2.1776163 * 1.0855518 * 1.0858806 * 1.0860951 * 3 H 1.7492783 * 3.0502836 2.3886610 * 2.6877218 * 4 H 1.7561787 * 2.6917539 * 3.0483633 2.3976992 * 5 H 0.0000000 2.4021295 * 2.6910060 * 3.0457819 6 H 2.4021295 * 0.0000000 1.7665841 * 1.7566526 * 7 H 2.6910060 * 1.7665841 * 0.0000000 1.7484671 * 8 H 3.0457819 1.7566526 * 1.7484671 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.22% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07923009E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.05% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304392631 -78.304392631 0.000597724 0.000277297 0.000000000 1.000000000 2 1 0 -78.304393688 -0.000001057 0.000260164 0.000090107 0.000000000 1.000000000 3 2 0 -78.304393789 -0.000000101 0.000009179 0.000008714 0.000000000 1.000000000 4 3 0 -78.304393789 0.000000000 0.000004410 0.000001630 0.000000000 1.000000000 5 4 0 -78.304393789 0.000000000 0.000000368 0.000000171 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3043937895 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 405.93%, TOTAL = 92.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.43% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.23% NSERCH= 6 ENERGY= -78.3043938 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003102 0.0038039 -0.0019247 2 C 6.0 0.0001632 -0.0048562 0.0003704 3 H 1.0 -0.0001455 -0.0026287 0.0018143 4 H 1.0 0.0000238 0.0000462 0.0000489 5 H 1.0 -0.0002778 0.0001144 -0.0002214 6 H 1.0 -0.0000359 0.0000258 -0.0001844 7 H 1.0 -0.0000614 0.0036069 0.0000687 8 H 1.0 0.0000234 -0.0001123 0.0000283 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5415833 0.0000922 2 STRETCH 3 1 1.0858103 0.0000366 3 BEND 3 1 2 110.9007003 0.0002837 4 STRETCH 4 1 1.0855380 -0.0000326 5 BEND 4 1 2 111.1410737 -0.0000260 6 TORSION 4 1 2 3 121.0309128 -0.0001190 7 STRETCH 5 1 1.0861368 -0.0000286 8 BEND 5 1 2 110.7392347 0.0006316 9 TORSION 5 1 2 3 -119.0071685 -0.0004016 10 STRETCH 6 2 1.0855518 0.0000526 11 BEND 6 2 1 111.2219450 -0.0001203 12 TORSION 6 2 1 3 154.9661552 0.0003299 13 STRETCH 7 2 1.0858806 0.0001095 14 BEND 7 2 1 110.8378962 -0.0002415 15 TORSION 7 2 1 3 33.6734640 -0.0069127 16 STRETCH 8 2 1.0860951 -0.0000960 17 BEND 8 2 1 110.5570444 0.0001257 18 TORSION 8 2 1 3 -85.0836804 -0.0000605 MAXIMUM GRADIENT = 0.0006316 RMS GRADIENT = 0.0002226 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000046724 PREDICTED ENERGY CHANGE WAS -0.0000054068 RATIO= 0.864 GDIIS STEP HAS LENGTH = 0.003809 RADIUS OF STEP TAKEN= 0.00381 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000129 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.19% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7707432228 0.0019281287 0.0010498025 C 6.0 0.7708047987 -0.0023740042 -0.0019959665 H 1.0 -1.1544779511 0.5823276962 0.8346468819 H 1.0 -1.1636960949 0.4156877454 -0.9224427690 H 1.0 -1.1557336097 -1.0082220105 0.1066836075 H 1.0 1.1603680200 -0.8793082652 -0.5093924300 H 1.0 1.1590557329 0.0169011243 1.0120029413 H 1.0 1.1537507285 0.8779227503 -0.5102323497 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9131206 1.5415570 2 STRETCH 3 1 2.0518981 1.0858177 3 BEND 3 1 2 1.9352220 110.8800519 4 STRETCH 4 1 2.0514172 1.0855632 5 BEND 4 1 2 1.9405239 111.1838292 6 TORSION 4 1 2 3 2.1139031 121.1177280 7 STRETCH 5 1 2.0525761 1.0861765 8 BEND 5 1 2 1.9305462 110.6121511 9 TORSION 5 1 2 3 -2.0752236 -118.9015511 10 STRETCH 6 2 2.0512230 1.0854604 11 BEND 6 2 1 1.9412821 111.2272691 12 TORSION 6 2 1 3 2.7029828 154.8695041 13 STRETCH 7 2 2.0521626 1.0859577 14 BEND 7 2 1 1.9343768 110.8316262 15 TORSION 7 2 1 3 0.5877128 33.6734640 16 STRETCH 8 2 2.0526586 1.0862201 17 BEND 8 2 1 1.9296592 110.5613291 18 TORSION 8 2 1 3 -1.4854552 -85.1103120 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5415570 H 1 1.0858177 2 110.8800519 H 1 1.0855632 2 111.1838292 3 121.1177280 0 H 1 1.0861765 2 110.6121511 3 -118.9015511 0 H 2 1.0854604 1 111.2272691 3 154.8695041 0 H 2 1.0859577 1 110.8316262 3 33.6734640 0 H 2 1.0862201 1 110.5613291 3 -85.1103120 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5415570 * 1.0858177 * 1.0855632 * 2 C 1.5415570 * 0.0000000 2.1791193 * 2.1827257 * 3 H 1.0858177 * 2.1791193 * 0.0000000 1.7649980 * 4 H 1.0855632 * 2.1827257 * 1.7649980 * 0.0000000 5 H 1.0861765 * 2.1760266 * 1.7492228 * 1.7568960 * 6 H 2.1831902 * 1.0854604 * 3.0498087 2.6923780 * 7 H 2.1786176 * 1.0859577 * 2.3882212 * 3.0489813 8 H 2.1754202 * 1.0862201 * 2.6877493 * 2.3987785 * H H H H 1 C 1.0861765 * 2.1831902 * 2.1786176 * 2.1754202 * 2 C 2.1760266 * 1.0854604 * 1.0859577 * 1.0862201 * 3 H 1.7492228 * 3.0498087 2.3882212 * 2.6877493 * 4 H 1.7568960 * 2.6923780 * 3.0489813 2.3987785 * 5 H 0.0000000 2.4001032 * 2.6886298 * 3.0449705 6 H 2.4001032 * 0.0000000 1.7657398 * 1.7572437 * 7 H 2.6886298 * 1.7657398 * 0.0000000 1.7488815 * 8 H 3.0449705 1.7572437 * 1.7488815 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.5 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.16% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07924870E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 257.96%, TOTAL = 92.52% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304395294 -78.304395294 0.000401914 0.000183301 0.000000000 1.000000000 2 1 0 -78.304395607 -0.000000313 0.000185956 0.000063607 0.000000000 1.000000000 3 2 0 -78.304395641 -0.000000034 0.000006604 0.000003926 0.000000000 1.000000000 4 3 0 -78.304395641 0.000000000 0.000002647 0.000000917 0.000000000 1.000000000 5 4 0 -78.304395641 0.000000000 0.000000096 0.000000049 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3043956410 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.17% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.11% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 245.39%, TOTAL = 92.46% NSERCH= 7 ENERGY= -78.3043956 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000868 0.0041497 -0.0021681 2 C 6.0 0.0000513 -0.0050415 0.0002614 3 H 1.0 -0.0000775 -0.0026920 0.0019053 4 H 1.0 0.0000180 0.0000707 -0.0000078 5 H 1.0 -0.0000330 0.0000022 -0.0001108 6 H 1.0 -0.0000333 0.0000115 0.0000234 7 H 1.0 0.0000072 0.0034620 0.0001117 8 H 1.0 -0.0000195 0.0000374 -0.0000151 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5415570 0.0000092 2 STRETCH 3 1 1.0858177 0.0000512 3 BEND 3 1 2 110.8800519 0.0001219 4 STRETCH 4 1 1.0855632 0.0000271 5 BEND 4 1 2 111.1838292 -0.0000606 6 TORSION 4 1 2 3 121.1177280 -0.0001174 7 STRETCH 5 1 1.0861765 -0.0000011 8 BEND 5 1 2 110.6121511 0.0000727 9 TORSION 5 1 2 3 -118.9015511 -0.0002115 10 STRETCH 6 2 1.0854604 -0.0000322 11 BEND 6 2 1 111.2272691 -0.0000477 12 TORSION 6 2 1 3 154.8695041 -0.0000278 13 STRETCH 7 2 1.0859577 0.0001683 14 BEND 7 2 1 110.8316262 -0.0001374 15 TORSION 7 2 1 3 33.6734640 -0.0066345 16 STRETCH 8 2 1.0862201 0.0000306 17 BEND 8 2 1 110.5613291 -0.0000664 18 TORSION 8 2 1 3 -85.1103120 0.0000106 MAXIMUM GRADIENT = 0.0002115 RMS GRADIENT = 0.0000890 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000018515 PREDICTED ENERGY CHANGE WAS -0.0000014910 RATIO= 1.242 GDIIS STEP HAS LENGTH = 0.002661 RADIUS OF STEP TAKEN= 0.00266 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000054 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.42% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7707979424 0.0020494602 0.0009059275 C 6.0 0.7707477265 -0.0023802597 -0.0019337508 H 1.0 -1.1540639301 0.5820884362 0.8348543567 H 1.0 -1.1643169175 0.4149387158 -0.9226643714 H 1.0 -1.1550710442 -1.0082638606 0.1077267237 H 1.0 1.1605956010 -0.8789962480 -0.5097466902 H 1.0 1.1591161448 0.0163034625 1.0117616847 H 1.0 1.1543380577 0.8778683447 -0.5096935176 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9131161 1.5415546 2 STRETCH 3 1 2.0517309 1.0857293 3 BEND 3 1 2 1.9347282 110.8517579 4 STRETCH 4 1 2.0513034 1.0855030 5 BEND 4 1 2 1.9412580 111.2258905 6 TORSION 4 1 2 3 2.1152739 121.1962647 7 STRETCH 5 1 2.0526023 1.0861904 8 BEND 5 1 2 1.9297416 110.5660487 9 TORSION 5 1 2 3 -2.0734869 -118.8020505 10 STRETCH 6 2 2.0512983 1.0855003 11 BEND 6 2 1 1.9415537 111.2428318 12 TORSION 6 2 1 3 2.7030137 154.8712757 13 STRETCH 7 2 2.0516870 1.0857060 14 BEND 7 2 1 1.9347150 110.8510067 15 TORSION 7 2 1 3 0.5877128 33.6734640 16 STRETCH 8 2 2.0525933 1.0861856 17 BEND 8 2 1 1.9301657 110.5903458 18 TORSION 8 2 1 3 -1.4856426 -85.1210482 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5415546 H 1 1.0857293 2 110.8517579 H 1 1.0855030 2 111.2258905 3 121.1962647 0 H 1 1.0861904 2 110.5660487 3 -118.8020505 0 H 2 1.0855003 1 111.2428318 3 154.8712757 0 H 2 1.0857060 1 110.8510067 3 33.6734640 0 H 2 1.0861856 1 110.5903458 3 -85.1210482 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5415546 * 1.0857293 * 1.0855030 * 2 C 1.5415546 * 0.0000000 2.1786964 * 2.1832030 * 3 H 1.0857293 * 2.1786964 * 0.0000000 1.7654790 * 4 H 1.0855030 * 2.1832030 * 1.7654790 * 0.0000000 5 H 1.0861904 * 2.1754552 * 1.7486955 * 1.7570705 * 6 H 2.1834122 * 1.0855003 * 3.0496507 2.6925800 * 7 H 2.1786695 * 1.0857060 * 2.3879303 * 3.0494681 8 H 2.1757571 * 1.0861856 * 2.6877527 * 2.4002103 * H H H H 1 C 1.0861904 * 2.1834122 * 2.1786695 * 2.1757571 * 2 C 2.1754552 * 1.0855003 * 1.0857060 * 1.0861856 * 3 H 1.7486955 * 3.0496507 2.3879303 * 2.6877527 * 4 H 1.7570705 * 2.6925800 * 3.0494681 2.4002103 * 5 H 0.0000000 2.4000616 * 2.6874672 * 3.0450079 6 H 2.4000616 * 0.0000000 1.7653757 * 1.7568757 * 7 H 2.6874672 * 1.7653757 * 0.0000000 1.7484687 * 8 H 3.0450079 1.7568757 * 1.7484687 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.39% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07930985E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.23% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304395826 -78.304395826 0.000291604 0.000122736 0.000000000 1.000000000 2 1 0 -78.304396026 -0.000000200 0.000132498 0.000039995 0.000000000 1.000000000 3 2 0 -78.304396048 -0.000000022 0.000004994 0.000002104 0.000000000 1.000000000 4 3 0 -78.304396048 0.000000000 0.000001963 0.000000466 0.000000000 1.000000000 5 4 0 -78.304396048 0.000000000 0.000000089 0.000000043 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3043960478 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 402.22%, TOTAL = 92.66% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.60% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.40% NSERCH= 8 ENERGY= -78.3043960 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000736 0.0044203 -0.0024064 2 C 6.0 -0.0000429 -0.0050240 0.0006025 3 H 1.0 0.0000068 -0.0028423 0.0019383 4 H 1.0 0.0000079 0.0000078 0.0000013 5 H 1.0 0.0000197 -0.0000046 -0.0000161 6 H 1.0 0.0000401 0.0000203 0.0000053 7 H 1.0 0.0000012 0.0034553 -0.0001290 8 H 1.0 0.0000408 -0.0000327 0.0000040 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5415546 0.0000429 2 STRETCH 3 1 1.0857293 -0.0000320 3 BEND 3 1 2 110.8517579 0.0000000 4 STRETCH 4 1 1.0855030 -0.0000010 5 BEND 4 1 2 111.2258905 -0.0000165 6 TORSION 4 1 2 3 121.1962647 -0.0000146 7 STRETCH 5 1 1.0861904 -0.0000043 8 BEND 5 1 2 110.5660487 -0.0000399 9 TORSION 5 1 2 3 -118.8020505 -0.0000316 10 STRETCH 6 2 1.0855003 -0.0000045 11 BEND 6 2 1 111.2428318 0.0000917 12 TORSION 6 2 1 3 154.8712757 0.0000106 13 STRETCH 7 2 1.0857060 -0.0000605 14 BEND 7 2 1 110.8510067 0.0000287 15 TORSION 7 2 1 3 33.6734640 -0.0066284 16 STRETCH 8 2 1.0861856 -0.0000140 17 BEND 8 2 1 110.5903458 0.0001004 18 TORSION 8 2 1 3 -85.1210482 -0.0000245 MAXIMUM GRADIENT = 0.0001004 RMS GRADIENT = 0.0000407 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000004068 PREDICTED ENERGY CHANGE WAS -0.0000004559 RATIO= 0.892 GDIIS STEP HAS LENGTH = 0.000625 RADIUS OF STEP TAKEN= 0.00062 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.36% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7707432318 0.0020572663 0.0008726764 C 6.0 0.7707488327 -0.0023903902 -0.0019190850 H 1.0 -1.1539790367 0.5820957765 0.8348747257 H 1.0 -1.1643486187 0.4148004142 -0.9227181152 H 1.0 -1.1551214519 -1.0081999761 0.1079087917 H 1.0 1.1603263086 -0.8790576798 -0.5098696899 H 1.0 1.1590612931 0.0162486329 1.0118491551 H 1.0 1.1539948173 0.8780793590 -0.5095853896 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9130147 1.5415010 2 STRETCH 3 1 2.0517882 1.0857595 3 BEND 3 1 2 1.9346691 110.8483743 4 STRETCH 4 1 2.0512906 1.0854962 5 BEND 4 1 2 1.9413785 111.2327942 6 TORSION 4 1 2 3 2.1154545 121.2066122 7 STRETCH 5 1 2.0526141 1.0861966 8 BEND 5 1 2 1.9298284 110.5710246 9 TORSION 5 1 2 3 -2.0732188 -118.7866877 10 STRETCH 6 2 2.0513149 1.0855091 11 BEND 6 2 1 1.9412783 111.2270537 12 TORSION 6 2 1 3 2.7030778 154.8749523 13 STRETCH 7 2 2.0517762 1.0857532 14 BEND 7 2 1 1.9346741 110.8486620 15 TORSION 7 2 1 3 0.5877128 33.6734640 16 STRETCH 8 2 2.0526197 1.0861996 17 BEND 8 2 1 1.9297958 110.5691519 18 TORSION 8 2 1 3 -1.4855043 -85.1131254 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5415010 H 1 1.0857595 2 110.8483743 H 1 1.0854962 2 111.2327942 3 121.2066122 0 H 1 1.0861966 2 110.5710246 3 -118.7866877 0 H 2 1.0855091 1 111.2270537 3 154.8749523 0 H 2 1.0857532 1 110.8486620 3 33.6734640 0 H 2 1.0861996 1 110.5691519 3 -85.1131254 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5415010 * 1.0857595 * 1.0854962 * 2 C 1.5415010 * 0.0000000 2.1786292 * 2.1832364 * 3 H 1.0857595 * 2.1786292 * 0.0000000 1.7655673 * 4 H 1.0854962 * 2.1832364 * 1.7655673 * 0.0000000 5 H 1.0861966 * 2.1754750 * 1.7485770 * 1.7570450 * 6 H 2.1831745 * 1.0855091 * 3.0494780 2.6923273 * 7 H 2.1786281 * 1.0857532 * 2.3878146 * 3.0495291 8 H 2.1754537 * 1.0861996 * 2.6873635 * 2.4000046 * H H H H 1 C 1.0861966 * 2.1831745 * 2.1786281 * 2.1754537 * 2 C 2.1754750 * 1.0855091 * 1.0857532 * 1.0861996 * 3 H 1.7485770 * 3.0494780 2.3878146 * 2.6873635 * 4 H 1.7570450 * 2.6923273 * 3.0495291 2.4000046 * 5 H 0.0000000 2.3999221 * 2.6873863 * 3.0448919 6 H 2.3999221 * 0.0000000 1.7655603 * 1.7571485 * 7 H 2.6873863 * 1.7655603 * 0.0000000 1.7485826 * 8 H 3.0448919 1.7571485 * 1.7485826 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.33% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07932476E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 268.94%, TOTAL = 92.70% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304396073 -78.304396073 0.000056734 0.000025579 0.000000000 1.000000000 2 1 0 -78.304396083 -0.000000009 0.000024798 0.000008522 0.000000000 1.000000000 3 2 0 -78.304396084 -0.000000001 0.000000866 0.000000834 0.000000000 1.000000000 4 3 0 -78.304396084 0.000000000 0.000000377 0.000000162 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3043960837 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.52% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.32% NSERCH= 9 ENERGY= -78.3043961 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000119 0.0044390 -0.0024978 2 C 6.0 0.0000018 -0.0050427 0.0005921 3 H 1.0 0.0000043 -0.0028518 0.0019760 4 H 1.0 0.0000003 -0.0000055 0.0000018 5 H 1.0 0.0000038 0.0000012 -0.0000007 6 H 1.0 -0.0000112 -0.0000166 0.0000014 7 H 1.0 0.0000014 0.0034656 -0.0000783 8 H 1.0 -0.0000123 0.0000108 0.0000055 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5415010 -0.0000167 2 STRETCH 3 1 1.0857595 -0.0000072 3 BEND 3 1 2 110.8483743 -0.0000141 4 STRETCH 4 1 1.0854962 -0.0000038 5 BEND 4 1 2 111.2327942 0.0000023 6 TORSION 4 1 2 3 121.2066122 0.0000082 7 STRETCH 5 1 1.0861966 -0.0000026 8 BEND 5 1 2 110.5710246 -0.0000063 9 TORSION 5 1 2 3 -118.7866877 -0.0000011 10 STRETCH 6 2 1.0855091 0.0000088 11 BEND 6 2 1 111.2270537 -0.0000315 12 TORSION 6 2 1 3 154.8749523 -0.0000182 13 STRETCH 7 2 1.0857532 -0.0000131 14 BEND 7 2 1 110.8486620 -0.0000083 15 TORSION 7 2 1 3 33.6734640 -0.0066467 16 STRETCH 8 2 1.0861996 0.0000018 17 BEND 8 2 1 110.5691519 -0.0000284 18 TORSION 8 2 1 3 -85.1131254 0.0000194 MAXIMUM GRADIENT = 0.0000315 RMS GRADIENT = 0.0000139 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7707432318 0.0020572663 0.0008726764 C 6.0 0.7707488327 -0.0023903902 -0.0019190850 H 1.0 -1.1539790367 0.5820957765 0.8348747257 H 1.0 -1.1643486187 0.4148004142 -0.9227181152 H 1.0 -1.1551214519 -1.0081999761 0.1079087917 H 1.0 1.1603263086 -0.8790576798 -0.5098696899 H 1.0 1.1590612931 0.0162486329 1.0118491551 H 1.0 1.1539948173 0.8780793590 -0.5095853896 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9130147 1.5415010 2 STRETCH 3 1 2.0517882 1.0857595 3 BEND 3 1 2 1.9346691 110.8483743 4 STRETCH 4 1 2.0512906 1.0854962 5 BEND 4 1 2 1.9413785 111.2327942 6 TORSION 4 1 2 3 2.1154545 121.2066122 7 STRETCH 5 1 2.0526141 1.0861966 8 BEND 5 1 2 1.9298284 110.5710246 9 TORSION 5 1 2 3 -2.0732188 -118.7866877 10 STRETCH 6 2 2.0513149 1.0855091 11 BEND 6 2 1 1.9412783 111.2270537 12 TORSION 6 2 1 3 2.7030778 154.8749523 13 STRETCH 7 2 2.0517762 1.0857532 14 BEND 7 2 1 1.9346741 110.8486620 15 TORSION 7 2 1 3 0.5877128 33.6734640 16 STRETCH 8 2 2.0526197 1.0861996 17 BEND 8 2 1 1.9297958 110.5691519 18 TORSION 8 2 1 3 -1.4855043 -85.1131254 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5415010 H 1 1.0857595 2 110.8483743 H 1 1.0854962 2 111.2327942 3 121.2066122 0 H 1 1.0861966 2 110.5710246 3 -118.7866877 0 H 2 1.0855091 1 111.2270537 3 154.8749523 0 H 2 1.0857532 1 110.8486620 3 33.6734640 0 H 2 1.0861996 1 110.5691519 3 -85.1131254 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5415010 * 1.0857595 * 1.0854962 * 2 C 1.5415010 * 0.0000000 2.1786292 * 2.1832364 * 3 H 1.0857595 * 2.1786292 * 0.0000000 1.7655673 * 4 H 1.0854962 * 2.1832364 * 1.7655673 * 0.0000000 5 H 1.0861966 * 2.1754750 * 1.7485770 * 1.7570450 * 6 H 2.1831745 * 1.0855091 * 3.0494780 2.6923273 * 7 H 2.1786281 * 1.0857532 * 2.3878146 * 3.0495291 8 H 2.1754537 * 1.0861996 * 2.6873635 * 2.4000046 * H H H H 1 C 1.0861966 * 2.1831745 * 2.1786281 * 2.1754537 * 2 C 2.1754750 * 1.0855091 * 1.0857532 * 1.0861996 * 3 H 1.7485770 * 3.0494780 2.3878146 * 2.6873635 * 4 H 1.7570450 * 2.6923273 * 3.0495291 2.4000046 * 5 H 0.0000000 2.3999221 * 2.6873863 * 3.0448919 6 H 2.3999221 * 0.0000000 1.7655603 * 1.7571485 * 7 H 2.6873863 * 1.7655603 * 0.0000000 1.7485826 * 8 H 3.0448919 1.7571485 * 1.7485826 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2262449135 ELECTRONIC ENERGY = -120.5306409972 TOTAL ENERGY = -78.3043960837 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0350 -11.0347 -0.9798 -0.8127 -0.5725 A A A A A 1 C 1 S 0.696287 0.706506 0.165445 -0.145591 0.000334 2 C 1 S 0.030531 0.022978 -0.454842 0.437297 -0.001251 3 C 1 X 0.002636 -0.003305 -0.057277 -0.148143 0.001776 4 C 1 Y -0.000059 -0.000043 0.000980 -0.001378 0.120287 5 C 1 Z 0.000036 0.000045 -0.000687 0.001410 0.381440 6 C 2 S -0.705795 0.697008 0.165445 0.145592 0.000342 7 C 2 S -0.030840 0.022562 -0.454843 -0.437300 -0.001278 8 C 2 X 0.002592 0.003340 0.057280 -0.148131 0.000312 9 C 2 Y -0.000074 0.000055 -0.001286 -0.001704 0.126999 10 C 2 Z -0.000008 -0.000005 -0.000271 0.000390 0.379272 11 H 3 S -0.004995 -0.004942 -0.112174 0.168883 0.298112 12 H 4 S -0.004987 -0.004937 -0.111900 0.168925 -0.233018 13 H 5 S -0.004992 -0.004953 -0.112097 0.169098 -0.065143 14 H 6 S 0.005053 -0.004869 -0.111900 -0.168913 -0.233434 15 H 7 S 0.005062 -0.004874 -0.112176 -0.168890 0.297926 16 H 8 S 0.005059 -0.004885 -0.112097 -0.169095 -0.064567 6 7 8 9 10 -0.5705 -0.4714 -0.4608 -0.4584 0.6456 A A A A A 1 C 1 S 0.000819 0.021963 -0.000105 0.001610 0.009344 2 C 1 S -0.002771 -0.092953 0.000343 -0.006690 -0.054861 3 C 1 X 0.001205 -0.539860 -0.001440 -0.022767 -0.048313 4 C 1 Y -0.378928 0.016222 -0.135859 -0.388327 -0.665775 5 C 1 Z 0.130361 -0.002973 -0.384250 0.124314 0.264470 6 C 2 S -0.000815 0.021955 0.000075 0.001608 -0.009342 7 C 2 S 0.002759 -0.092922 -0.000214 -0.006685 0.054843 8 C 2 X 0.001160 0.539869 -0.000073 0.022766 -0.048578 9 C 2 Y -0.383181 -0.015598 0.115541 0.387286 -0.693902 10 C 2 Z 0.117374 0.004972 0.390851 -0.127354 0.177817 11 H 3 S -0.088005 0.148604 -0.372666 -0.114707 0.193783 12 H 4 S -0.216901 0.155555 0.283246 -0.253522 0.509351 13 H 5 S 0.304970 0.127214 0.088624 0.387745 -0.682093 14 H 6 S 0.216486 0.155152 -0.283614 -0.253337 -0.508333 15 H 7 S 0.088591 0.149137 0.372397 -0.114897 -0.195111 16 H 8 S -0.305142 0.127096 -0.088603 0.387744 0.682421 11 12 13 14 15 0.6474 0.6843 0.7365 0.7842 0.7962 A A A A A 1 C 1 S 0.000065 0.098272 -0.149382 -0.177293 0.005219 2 C 1 S -0.000445 -0.565000 0.967688 1.131613 -0.033846 3 C 1 X 0.003227 -0.977680 -0.442474 -0.213366 0.013062 4 C 1 Y 0.293189 0.040419 0.023874 -0.038087 0.785177 5 C 1 Z 0.658193 -0.007826 -0.006569 -0.045640 -0.328437 6 C 2 S 0.000037 -0.098198 -0.149509 0.177228 0.005050 7 C 2 S -0.000291 0.564528 0.968466 -1.131179 -0.032771 8 C 2 X 0.000005 -0.977910 0.442056 -0.212843 -0.013318 9 C 2 Y 0.149919 0.038882 -0.024003 -0.004526 -0.828752 10 C 2 Z 0.704783 -0.012963 0.006131 0.060467 0.194213 11 H 3 S -0.695311 -0.072266 -0.526329 -0.494467 -0.120936 12 H 4 S 0.486643 -0.085329 -0.540178 -0.567947 -0.499711 13 H 5 S 0.208582 -0.018308 -0.497555 -0.570152 0.677931 14 H 6 S 0.487771 0.085304 -0.540580 0.567167 -0.500455 15 H 7 S -0.694903 0.072972 -0.526245 0.494176 -0.121188 16 H 8 S 0.207336 0.018375 -0.497864 0.570527 0.677436 16 0.8013 A 1 C 1 S 0.012623 2 C 1 S -0.080712 3 C 1 X 0.005835 4 C 1 Y -0.296449 5 C 1 Z -0.799972 6 C 2 S -0.012682 7 C 2 S 0.081111 8 C 2 X 0.010492 9 C 2 Y 0.228722 10 C 2 Z 0.821779 11 H 3 S 0.709989 12 H 4 S -0.447523 13 H 5 S -0.150605 14 H 6 S 0.447084 15 H 7 S -0.710189 16 H 8 S 0.150602 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.2696920159 TWO ELECTRON ENERGY = 67.7390510186 NUCLEAR REPULSION ENERGY = 42.2262449135 ------------------ TOTAL ENERGY = -78.3043960837 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7390510186 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.9441723910 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2262449135 ------------------ TOTAL POTENTIAL ENERGY = -155.9788764589 TOTAL KINETIC ENERGY = 77.6744803752 VIRIAL RATIO (V/T) = 2.0081096868 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.987804 1.015172 0.720424 0.577689 0.558857 2 1.014960 0.988015 0.720426 0.577676 0.558880 3 -0.000454 -0.000538 0.093378 0.140571 0.266192 4 -0.000454 -0.000537 0.092761 0.140586 0.162107 5 -0.000453 -0.000539 0.093435 0.141170 0.012820 6 -0.000468 -0.000524 0.092761 0.140565 0.162688 7 -0.000468 -0.000524 0.093381 0.140582 0.265860 8 -0.000467 -0.000525 0.093433 0.141162 0.012595 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.559698 0.835413 0.459997 0.460649 2 0.559776 0.835426 0.460013 0.460527 3 0.022753 0.058089 0.330176 0.031150 4 0.140403 0.063377 0.191321 0.151436 5 0.277063 0.043111 0.018494 0.356886 6 0.139871 0.063061 0.191829 0.151215 7 0.023059 0.058490 0.329680 0.031253 8 0.277377 0.043034 0.018489 0.356885 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18177 1.01130 3 C 1 X 0.96346 0.99959 4 C 1 Y 1.02020 1.04542 5 C 1 Z 1.01826 1.04310 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18177 1.01130 8 C 2 X 0.96346 0.99959 9 C 2 Y 1.01918 1.04418 10 C 2 Z 1.01928 1.04434 11 H 3 S 0.94132 0.97165 12 H 4 S 0.94100 0.97143 13 H 5 S 0.94199 0.97220 14 H 6 S 0.94100 0.97143 15 H 7 S 0.94131 0.97165 16 H 8 S 0.94198 0.97220 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7205672 2 0.3609513 4.7205569 3 0.3851320 -0.0203094 0.6237810 4 0.3855776 -0.0201666 -0.0216708 0.6222983 5 0.3844383 -0.0204828 -0.0226243 -0.0221725 0.6256873 6 -0.0201703 0.3855763 0.0017491 -0.0000374 -0.0045798 7 -0.0203083 0.3851335 -0.0046747 0.0017489 -0.0000657 8 -0.0204842 0.3844401 -0.0000656 -0.0045790 0.0017858 6 7 8 6 0.6222982 7 -0.0216715 0.6237762 8 -0.0221659 -0.0226245 0.6256755 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.175704 -0.175704 6.084730 -0.084730 2 C 6.175699 -0.175699 6.084726 -0.084726 3 H 0.941317 0.058683 0.971648 0.028352 4 H 0.940999 0.059001 0.971427 0.028573 5 H 0.941986 0.058014 0.972200 0.027800 6 H 0.940999 0.059001 0.971427 0.028573 7 H 0.941314 0.058686 0.971645 0.028355 8 H 0.941982 0.058018 0.972197 0.027803 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.542 1.007 1 3 1.086 0.985 1 4 1.085 0.984 1 5 1.086 0.985 2 6 1.086 0.984 2 7 1.086 0.985 2 8 1.086 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000017 0.001251 0.003901 0.004096 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.24% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.23% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3043960837 1.187481200E-05 4.439018370E-03-2.497766279E-03 1.770550024E-06-5.042703585E-03 5.921200194E-04 4.338854829E-06-2.851822567E-03 1.975985222E-03 3.144203995E-07 -5.517089572E-06 1.826300031E-06 3.767328387E-06 1.248927468E-06-7.347205968E-07 -1.119234233E-05-1.661089101E-05 1.366548729E-06 1.426653903E-06 3.465621103E-03 -7.831890073E-05-1.230027761E-05 1.076573253E-05 5.521810881E-06 1.658235241E-05 1.250838787E-03 3.900689524E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 2985.75%, TOTAL = 92.76% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -26.33328 COORD 2= 0.00000 HAS ENERGY VALUE -78.3043960837 C -0.7707432318 0.0020572663 0.0008726764 C 0.7707488327 -0.0023903902 -0.0019190850 H -1.1539790367 0.5820957765 0.8348747257 H -1.1643486187 0.4148004142 -0.9227181152 H -1.1551214519 -1.0081999761 0.1079087917 H 1.1603263086 -0.8790576798 -0.5098696899 H 1.1590612931 0.0162486329 1.0118491551 H 1.1539948173 0.8780793590 -0.5095853896 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.02409747 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00029410 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000025 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.6411413 36.7346880 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7659484019 0.0006709931 -0.0000576841 C 6.0 0.7654072371 -0.0287229834 -0.0020394592 H 1.0 -1.1500991222 0.7328234070 0.7470965521 H 1.0 -1.1608447570 0.2927108222 -1.0004028241 H 1.0 -1.1841639568 -1.0003579335 0.2545695874 H 1.0 1.1495519702 -0.7612091723 -0.7488695555 H 1.0 1.1683766306 0.0977372641 1.0292433662 H 1.0 1.1836227920 0.9723059432 -0.2566667306 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.6411413 36.7346880 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 36.7346880 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.69% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04861972E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.53% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.270009731 -78.270009731 0.053125505 0.034070805 0.000000000 1.000000000 2 1 0 -78.279667664 -0.009657933 0.028223641 0.012128026 0.000000000 1.000000000 3 2 0 -78.280968935 -0.001301270 0.001256166 0.000715771 0.000000000 1.000000000 4 3 0 -78.280973935 -0.000005000 0.000382316 0.000198694 0.000000000 1.000000000 5 4 0 -78.280974349 -0.000000414 0.000053048 0.000019189 0.000000000 1.000000000 6 5 0 -78.280974356 -0.000000007 0.000014252 0.000005277 0.000000000 1.000000000 7 6 0 -78.280974357 -0.000000001 0.000001430 0.000000682 0.000000000 1.000000000 8 7 0 -78.280974357 0.000000000 0.000000373 0.000000182 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2809743571 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.35% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 205.91%, TOTAL = 92.59% NSERCH= 0 ENERGY= -78.2809744 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0285041 -0.0007408 -0.0003732 2 C 6.0 -0.0292146 -0.0656779 -0.0067916 3 H 1.0 -0.0082229 0.0155077 0.0161264 4 H 1.0 -0.0080656 0.0069825 -0.0207082 5 H 1.0 -0.0085703 -0.0208317 0.0049754 6 H 1.0 -0.0030433 -0.0072127 -0.0358235 7 H 1.0 0.0069952 0.0562604 0.0125235 8 H 1.0 0.0216174 0.0157125 0.0300712 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0036270 2 STRETCH 3 1 1.1143870 0.0238353 3 BEND 3 1 2 110.9854990 0.0000083 4 STRETCH 4 1 1.1144150 0.0232764 5 BEND 4 1 2 110.9869450 -0.0003728 6 TORSION 4 1 2 3 119.9932530 -0.0017758 7 STRETCH 5 1 1.1143600 0.0230663 8 BEND 5 1 2 110.9948120 -0.0002007 9 TORSION 5 1 2 3 -120.0061940 -0.0006151 10 STRETCH 6 2 1.1143870 0.0276997 11 BEND 6 2 1 110.9854990 -0.0288210 12 TORSION 6 2 1 3 179.9743770 0.0388309 13 STRETCH 7 2 1.1144150 0.0205030 14 BEND 7 2 1 110.9869450 -0.0032599 15 TORSION 7 2 1 3 36.7346880 -0.1067620 16 STRETCH 8 2 1.1143600 0.0153563 17 BEND 8 2 1 110.9948120 0.0355728 18 TORSION 8 2 1 3 -59.9938060 0.0651260 MAXIMUM GRADIENT = 0.0651260 RMS GRADIENT = 0.0246512 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.403457 TRIM/QA LAMBDA FOR NON-TS MODES = -0.08758626 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00821678 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002067 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.56% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7674582688 0.0066025469 0.0005105612 C 6.0 0.7679910727 -0.0293191423 0.0022777067 H 1.0 -1.1409291179 0.6808758403 0.7629919624 H 1.0 -1.1484835952 0.3387776051 -0.9594765741 H 1.0 -1.1802646623 -0.9776180737 0.1966223453 H 1.0 1.2302544313 -0.7560159824 -0.6482149313 H 1.0 1.1690143175 0.0382122431 1.0119056744 H 1.0 1.0640646221 0.9462510633 -0.3970278362 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9023746 1.5358705 2 STRETCH 3 1 2.0488526 1.0842061 3 BEND 3 1 2 1.9370356 110.9839624 4 STRETCH 4 1 2.0502404 1.0849405 5 BEND 4 1 2 1.9382897 111.0558176 6 TORSION 4 1 2 3 2.0995375 120.2946405 7 STRETCH 5 1 2.0506438 1.0851540 8 BEND 5 1 2 1.9378720 111.0318848 9 TORSION 5 1 2 3 -2.0926812 -119.9017993 10 STRETCH 6 2 2.0396058 1.0793129 11 BEND 6 2 1 2.0299957 116.3101875 12 TORSION 6 2 1 3 3.0261202 173.3839181 13 STRETCH 7 2 2.0568771 1.0884525 14 BEND 7 2 1 1.9475991 111.5892099 15 TORSION 7 2 1 3 0.6411413 36.7346880 16 STRETCH 8 2 2.0690919 1.0949163 17 BEND 8 2 1 1.8225209 104.4227574 18 TORSION 8 2 1 3 -1.2400059 -71.0471075 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5358705 H 1 1.0842061 2 110.9839624 H 1 1.0849405 2 111.0558176 3 120.2946405 0 H 1 1.0851540 2 111.0318848 3 -119.9017993 0 H 2 1.0793129 1 116.3101875 3 173.3839181 0 H 2 1.0884525 1 111.5892099 3 36.7346880 0 H 2 1.0949163 1 104.4227574 3 -71.0471075 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5358705 * 1.0842061 * 1.0849405 * 2 C 1.5358705 * 0.0000000 2.1741756 * 2.1756244 * 3 H 1.0842061 * 2.1741756 * 0.0000000 1.7561282 * 4 H 1.0849405 * 2.1756244 * 1.7561282 * 0.0000000 5 H 1.0851540 * 2.1754864 * 1.7529757 * 1.7522763 * 6 H 2.2345666 * 1.0793129 * 3.1110568 2.6370156 * 7 H 2.1849131 * 1.0884525 * 2.4105628 * 3.0573655 8 H 2.0965334 * 1.0949163 * 2.5056072 * 2.3623595 * H H H H 1 C 1.0851540 * 2.2345666 * 2.1849131 * 2.0965334 * 2 C 2.1754864 * 1.0793129 * 1.0884525 * 1.0949163 * 3 H 1.7529757 * 3.1110568 2.4105628 * 2.5056072 * 4 H 1.7522763 * 2.6370156 * 3.0573655 2.3623595 * 5 H 0.0000000 2.5638759 * 2.6862073 * 3.0150799 6 H 2.5638759 * 0.0000000 1.8413444 * 1.7287068 * 7 H 2.6862073 * 1.8413444 * 0.0000000 1.6794769 * 8 H 3.0150799 1.7287068 * 1.6794769 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.53% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08152327E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.6 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.36% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.296824531 -78.296824531 0.022668348 0.010829284 0.000000000 1.000000000 2 1 0 -78.298533263 -0.001708731 0.010473717 0.003386083 0.000000000 1.000000000 3 2 0 -78.298703399 -0.000170137 0.000827602 0.000365895 0.000000000 1.000000000 4 3 0 -78.298704383 -0.000000984 0.000103959 0.000048282 0.000000000 1.000000000 5 4 0 -78.298704417 -0.000000034 0.000026930 0.000015677 0.000000000 1.000000000 6 5 0 -78.298704418 -0.000000002 0.000002363 0.000001222 0.000000000 1.000000000 7 6 0 -78.298704418 0.000000000 0.000000649 0.000000229 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2987044184 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 307.24%, TOTAL = 92.75% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.69% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.49% NSERCH= 1 ENERGY= -78.2987044 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0035666 0.0180578 -0.0000971 2 C 6.0 -0.0022174 -0.0613688 0.0025854 3 H 1.0 -0.0018921 -0.0019451 -0.0006962 4 H 1.0 -0.0009481 0.0000645 0.0012602 5 H 1.0 0.0022871 0.0008277 -0.0011463 6 H 1.0 0.0019877 0.0138113 -0.0079715 7 H 1.0 -0.0001225 0.0241780 0.0014258 8 H 1.0 -0.0026613 0.0063744 0.0046397 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5358705 -0.0026142 2 STRETCH 3 1 1.0842061 -0.0010475 3 BEND 3 1 2 110.9839624 0.0048759 4 STRETCH 4 1 1.0849405 -0.0007623 5 BEND 4 1 2 111.0558176 0.0026843 6 TORSION 4 1 2 3 120.2946405 -0.0008471 7 STRETCH 5 1 1.0851540 -0.0018280 8 BEND 5 1 2 111.0318848 -0.0035366 9 TORSION 5 1 2 3 -119.9017993 -0.0018300 10 STRETCH 6 2 1.0793129 -0.0036434 11 BEND 6 2 1 116.3101875 0.0074399 12 TORSION 6 2 1 3 173.3839181 0.0278282 13 STRETCH 7 2 1.0884525 0.0027775 14 BEND 7 2 1 111.5892099 -0.0037789 15 TORSION 7 2 1 3 36.7346880 -0.0458834 16 STRETCH 8 2 1.0949163 0.0032679 17 BEND 8 2 1 104.4227574 -0.0077301 18 TORSION 8 2 1 3 -71.0471075 0.0133834 MAXIMUM GRADIENT = 0.0278282 RMS GRADIENT = 0.0080760 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0177300614 PREDICTED ENERGY CHANGE WAS -0.0195406526 RATIO= 0.907 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.176276 RADIUS OF STEP TAKEN= 0.17628 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00230951 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000354 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.45% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7712341108 0.0028976344 -0.0005252527 C 6.0 0.7694354909 -0.0163035103 0.0016307641 H 1.0 -1.1262859402 0.6469641838 0.7933445798 H 1.0 -1.1404106527 0.3649232299 -0.9515307859 H 1.0 -1.1915914792 -0.9834666636 0.1636258693 H 1.0 1.2122816305 -0.8124020539 -0.5811256258 H 1.0 1.1865384672 0.0150671078 0.9972645168 H 1.0 1.0808838336 0.9285357463 -0.4347416208 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9116725 1.5407908 2 STRETCH 3 1 2.0450232 1.0821797 3 BEND 3 1 2 1.9118221 109.5393402 4 STRETCH 4 1 2.0455929 1.0824811 5 BEND 4 1 2 1.9245451 110.2683133 6 TORSION 4 1 2 3 2.1040584 120.5536641 7 STRETCH 5 1 2.0497740 1.0846937 8 BEND 5 1 2 1.9562301 112.0837289 9 TORSION 5 1 2 3 -2.0840429 -119.4068616 10 STRETCH 6 2 2.0436063 1.0814299 11 BEND 6 2 1 2.0019159 114.7013302 12 TORSION 6 2 1 3 2.8844352 165.2659621 13 STRETCH 7 2 2.0407691 1.0799285 14 BEND 7 2 1 1.9683129 112.7760200 15 TORSION 7 2 1 3 0.6411413 36.7346880 16 STRETCH 8 2 2.0528916 1.0863435 17 BEND 8 2 1 1.8496678 105.9781600 18 TORSION 8 2 1 3 -1.3244221 -75.8837979 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5407908 H 1 1.0821797 2 109.5393402 H 1 1.0824811 2 110.2683133 3 120.5536641 0 H 1 1.0846937 2 112.0837289 3 -119.4068616 0 H 2 1.0814299 1 114.7013302 3 165.2659621 0 H 2 1.0799285 1 112.7760200 3 36.7346880 0 H 2 1.0863435 1 105.9781600 3 -75.8837979 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5407908 * 1.0821797 * 1.0824811 * 2 C 1.5407908 * 0.0000000 2.1588179 * 2.1682627 * 3 H 1.0821797 * 2.1588179 * 0.0000000 1.7675793 * 4 H 1.0824811 * 2.1682627 * 1.7675793 * 0.0000000 5 H 1.0846937 * 2.1925496 * 1.7490327 * 1.7505282 * 6 H 2.2217437 * 1.0814299 * 3.0802299 2.6567754 * 7 H 2.1974089 * 1.0799285 * 2.4062489 * 3.0553060 8 H 2.1155828 * 1.0863435 * 2.5414714 * 2.3492295 * H H H H 1 C 1.0846937 * 2.2217437 * 2.1974089 * 2.1155828 * 2 C 2.1925496 * 1.0814299 * 1.0799285 * 1.0863435 * 3 H 1.7490327 * 3.0802299 2.4062489 * 2.5414714 * 4 H 1.7505282 * 2.6567754 * 3.0553060 2.3492295 * 5 H 0.0000000 2.5224044 * 2.7106319 * 3.0295117 6 H 2.5224044 * 0.0000000 1.7823253 * 1.7520154 * 7 H 2.7106319 * 1.7823253 * 0.0000000 1.7018312 * 8 H 3.0295117 1.7520154 * 1.7018312 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.42% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08331401E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 304.96%, TOTAL = 92.80% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301972559 -78.301972559 0.016038070 0.007159670 0.000000000 1.000000000 2 1 0 -78.302656144 -0.000683585 0.006708697 0.002382271 0.000000000 1.000000000 3 2 0 -78.302727141 -0.000070997 0.000324989 0.000079203 0.000000000 1.000000000 4 3 0 -78.302727289 -0.000000147 0.000116383 0.000023633 0.000000000 1.000000000 5 4 0 -78.302727298 -0.000000009 0.000006061 0.000002457 0.000000000 1.000000000 6 5 0 -78.302727298 0.000000000 0.000001262 0.000000585 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3027272978 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.52% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 248.66%, TOTAL = 92.85% NSERCH= 2 ENERGY= -78.3027273 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0045537 0.0131498 -0.0040993 2 C 6.0 0.0013538 -0.0292070 0.0059525 3 H 1.0 0.0027233 -0.0041652 0.0004050 4 H 1.0 0.0017025 -0.0019916 0.0015799 5 H 1.0 -0.0004049 0.0018842 -0.0010606 6 H 1.0 0.0024639 0.0056759 -0.0010328 7 H 1.0 0.0016746 0.0126998 -0.0069730 8 H 1.0 -0.0049595 0.0019542 0.0052284 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5407908 0.0006477 2 STRETCH 3 1 1.0821797 -0.0030753 3 BEND 3 1 2 109.5393402 -0.0037909 4 STRETCH 4 1 1.0824811 -0.0026347 5 BEND 4 1 2 110.2683133 -0.0017810 6 TORSION 4 1 2 3 120.5536641 0.0024735 7 STRETCH 5 1 1.0846937 -0.0017170 8 BEND 5 1 2 112.0837289 0.0023786 9 TORSION 5 1 2 3 -119.4068616 -0.0014013 10 STRETCH 6 2 1.0814299 -0.0026128 11 BEND 6 2 1 114.7013302 0.0078356 12 TORSION 6 2 1 3 165.2659621 0.0078386 13 STRETCH 7 2 1.0799285 -0.0054130 14 BEND 7 2 1 112.7760200 0.0079724 15 TORSION 7 2 1 3 36.7346880 -0.0243997 16 STRETCH 8 2 1.0863435 -0.0018224 17 BEND 8 2 1 105.9781600 -0.0095548 18 TORSION 8 2 1 3 -75.8837979 0.0109473 MAXIMUM GRADIENT = 0.0109473 RMS GRADIENT = 0.0052070 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0040228794 PREDICTED ENERGY CHANGE WAS -0.0029707312 RATIO= 1.354 NR STEP HAS LENGTH = 0.213823 RADIUS OF STEP TAKEN= 0.21382 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00354024 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000587 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.82% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7705902773 -0.0009350523 -0.0000485490 C 6.0 0.7717773735 -0.0009412558 -0.0009758684 H 1.0 -1.1461546580 0.6021242753 0.8209963933 H 1.0 -1.1520875298 0.4096243129 -0.9288710728 H 1.0 -1.1721607111 -1.0007780809 0.1346609661 H 1.0 1.1653487549 -0.8652983301 -0.5268007382 H 1.0 1.1497170078 -0.0085843451 1.0172999313 H 1.0 1.1412025843 0.8852531260 -0.5050878476 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9146530 1.5423679 2 STRETCH 3 1 2.0517622 1.0857458 3 BEND 3 1 2 1.9244859 110.2649194 4 STRETCH 4 1 2.0499918 1.0848089 5 BEND 4 1 2 1.9296050 110.5582198 6 TORSION 4 1 2 3 2.0918475 119.8540349 7 STRETCH 5 1 2.0519777 1.0858598 8 BEND 5 1 2 1.9496856 111.7087564 9 TORSION 5 1 2 3 -2.0707482 -118.6451314 10 STRETCH 6 2 2.0514658 1.0855890 11 BEND 6 2 1 1.9421060 111.2744769 12 TORSION 6 2 1 3 2.7507668 157.6073257 13 STRETCH 7 2 2.0525787 1.0861779 14 BEND 7 2 1 1.9255827 110.3277612 15 TORSION 7 2 1 3 0.6411413 36.7346880 16 STRETCH 8 2 2.0492373 1.0844097 17 BEND 8 2 1 1.9187189 109.9344932 18 TORSION 8 2 1 3 -1.4541679 -83.3176817 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5423679 H 1 1.0857458 2 110.2649194 H 1 1.0848089 2 110.5582198 3 119.8540349 0 H 1 1.0858598 2 111.7087564 3 -118.6451314 0 H 2 1.0855890 1 111.2744769 3 157.6073257 0 H 2 1.0861779 1 110.3277612 3 36.7346880 0 H 2 1.0844097 1 109.9344932 3 -83.3176817 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5423679 * 1.0857458 * 1.0848089 * 2 C 1.5423679 * 0.0000000 2.1720474 * 2.1750425 * 3 H 1.0857458 * 2.1720474 * 0.0000000 1.7604339 * 4 H 1.0848089 * 2.1750425 * 1.7604339 * 0.0000000 5 H 1.0858598 * 2.1901978 * 1.7438545 * 1.7665611 * 6 H 2.1845942 * 1.0855890 * 3.0517101 2.6753690 * 7 H 2.1731628 * 1.0861779 * 2.3838051 * 3.0431537 8 H 2.1668747 * 1.0844097 * 2.6590721 * 2.3801249 * H H H H 1 C 1.0858598 * 2.1845942 * 2.1731628 * 2.1668747 * 2 C 2.1901978 * 1.0855890 * 1.0861779 * 1.0844097 * 3 H 1.7438545 * 3.0517101 2.3838051 * 2.6590721 * 4 H 1.7665611 * 2.6753690 * 3.0431537 2.3801249 * 5 H 0.0000000 2.4330715 * 2.6748114 * 3.0525468 6 H 2.4330715 * 0.0000000 1.7659134 * 1.7508526 * 7 H 2.6748114 * 1.7659134 * 0.0000000 1.7654128 * 8 H 3.0525468 1.7508526 * 1.7654128 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.79% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07987273E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8810 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.62% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302924764 -78.302924764 0.021062987 0.010250857 0.000000000 1.000000000 2 1 0 -78.304380378 -0.001455614 0.009054034 0.003352026 0.000000000 1.000000000 3 2 0 -78.304542784 -0.000162405 0.000441970 0.000192458 0.000000000 1.000000000 4 3 0 -78.304543076 -0.000000292 0.000162933 0.000042869 0.000000000 1.000000000 5 4 0 -78.304543096 -0.000000020 0.000008166 0.000003856 0.000000000 1.000000000 6 5 0 -78.304543096 0.000000000 0.000001530 0.000000824 0.000000000 1.000000000 7 6 0 -78.304543096 0.000000000 0.000000330 0.000000124 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3045430958 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 820.96%, TOTAL = 92.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.74% NSERCH= 3 ENERGY= -78.3045431 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0008902 -0.0000814 -0.0040623 2 C 6.0 0.0039078 0.0005188 0.0008695 3 H 1.0 0.0002511 -0.0028799 0.0017333 4 H 1.0 0.0017371 0.0018330 0.0007725 5 H 1.0 -0.0014443 0.0008677 0.0018825 6 H 1.0 0.0002565 0.0006554 -0.0004316 7 H 1.0 -0.0018602 0.0011348 0.0014358 8 H 1.0 -0.0019578 -0.0020484 -0.0021997 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5423679 0.0003465 2 STRETCH 3 1 1.0857458 -0.0003757 3 BEND 3 1 2 110.2649194 -0.0002623 4 STRETCH 4 1 1.0848089 -0.0005786 5 BEND 4 1 2 110.5582198 -0.0033574 6 TORSION 4 1 2 3 119.8540349 -0.0038184 7 STRETCH 5 1 1.0858598 -0.0000313 8 BEND 5 1 2 111.7087564 0.0032179 9 TORSION 5 1 2 3 -118.6451314 0.0037757 10 STRETCH 6 2 1.0855890 -0.0002198 11 BEND 6 2 1 111.2744769 0.0007409 12 TORSION 6 2 1 3 157.6073257 0.0013557 13 STRETCH 7 2 1.0861779 0.0006908 14 BEND 7 2 1 110.3277612 -0.0045989 15 TORSION 7 2 1 3 36.7346880 -0.0022048 16 STRETCH 8 2 1.0844097 -0.0013184 17 BEND 8 2 1 109.9344932 -0.0032851 18 TORSION 8 2 1 3 -83.3176817 -0.0056362 MAXIMUM GRADIENT = 0.0056362 RMS GRADIENT = 0.0025765 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0018157980 PREDICTED ENERGY CHANGE WAS -0.0020852964 RATIO= 0.871 GDIIS STEP HAS LENGTH = 0.037980 RADIUS OF STEP TAKEN= 0.03798 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00015601 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.70% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7709535474 0.0009026956 0.0002530520 C 6.0 0.7706972722 -0.0016741805 -0.0010926606 H 1.0 -1.1493008673 0.6060730304 0.8189246022 H 1.0 -1.1672784803 0.3958789186 -0.9298468246 H 1.0 -1.1591845695 -1.0050849055 0.1249183970 H 1.0 1.1611599631 -0.8692341624 -0.5233637457 H 1.0 1.1636406805 -0.0072804922 1.0110692012 H 1.0 1.1540146982 0.8888336267 -0.4917044844 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9133030 1.5416536 2 STRETCH 3 1 2.0524209 1.0860943 3 BEND 3 1 2 1.9283082 110.4839243 4 STRETCH 4 1 2.0511717 1.0854333 5 BEND 4 1 2 1.9444186 111.4069812 6 TORSION 4 1 2 3 2.1044949 120.5786748 7 STRETCH 5 1 2.0512677 1.0854841 8 BEND 5 1 2 1.9350024 110.8674702 9 TORSION 5 1 2 3 -2.0841632 -119.4137547 10 STRETCH 6 2 2.0509306 1.0853057 11 BEND 6 2 1 1.9407022 111.1940432 12 TORSION 6 2 1 3 2.7489815 157.5050367 13 STRETCH 7 2 2.0518176 1.0857751 14 BEND 7 2 1 1.9402388 111.1674929 15 TORSION 7 2 1 3 0.6411413 36.7346880 16 STRETCH 8 2 2.0533215 1.0865709 17 BEND 8 2 1 1.9302905 110.5974995 18 TORSION 8 2 1 3 -1.4375135 -82.3634588 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5416536 H 1 1.0860943 2 110.4839243 H 1 1.0854333 2 111.4069812 3 120.5786748 0 H 1 1.0854841 2 110.8674702 3 -119.4137547 0 H 2 1.0853057 1 111.1940432 3 157.5050367 0 H 2 1.0857751 1 111.1674929 3 36.7346880 0 H 2 1.0865709 1 110.5974995 3 -82.3634588 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5416536 * 1.0860943 * 1.0854333 * 2 C 1.5416536 * 0.0000000 2.1744374 * 2.1854937 * 3 H 1.0860943 * 2.1744374 * 0.0000000 1.7614500 * 4 H 1.0854333 * 2.1854937 * 1.7614500 * 0.0000000 5 H 1.0854841 * 2.1787969 * 1.7543011 * 1.7536519 * 6 H 2.1827449 * 1.0853057 * 3.0522940 2.6809262 * 7 H 2.1827668 * 1.0857751 * 2.4005876 * 3.0598818 8 H 2.1762229 * 1.0865709 * 2.6651388 * 2.4131670 * H H H H 1 C 1.0854841 * 2.1827449 * 2.1827668 * 2.1762229 * 2 C 2.1787969 * 1.0853057 * 1.0857751 * 1.0865709 * 3 H 1.7543011 * 3.0522940 2.4005876 * 2.6651388 * 4 H 1.7536519 * 2.6809262 * 3.0598818 2.4131670 * 5 H 0.0000000 2.4130321 * 2.6788793 * 3.0525468 6 H 2.4130321 * 0.0000000 1.7599587 * 1.7583673 * 7 H 2.6788793 * 1.7599587 * 0.0000000 1.7496977 * 8 H 3.0525468 1.7583673 * 1.7496977 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.67% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07895096E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9078 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.51% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304670228 -78.304670228 0.003473282 0.001751536 0.000000000 1.000000000 2 1 0 -78.304703666 -0.000033438 0.001692076 0.000574063 0.000000000 1.000000000 3 2 0 -78.304707201 -0.000003535 0.000057828 0.000032146 0.000000000 1.000000000 4 3 0 -78.304707215 -0.000000013 0.000019806 0.000007433 0.000000000 1.000000000 5 4 0 -78.304707215 -0.000000001 0.000001120 0.000000580 0.000000000 1.000000000 6 5 0 -78.304707215 0.000000000 0.000000230 0.000000111 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3047072155 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 314.41%, TOTAL = 92.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.83% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.64% NSERCH= 4 ENERGY= -78.3047072 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0004497 0.0017590 -0.0026626 2 C 6.0 -0.0003452 -0.0036457 0.0012632 3 H 1.0 0.0005787 -0.0013998 0.0015854 4 H 1.0 -0.0008915 -0.0001016 0.0006214 5 H 1.0 -0.0001901 0.0005221 -0.0011429 6 H 1.0 0.0000728 -0.0000476 0.0009001 7 H 1.0 0.0010339 0.0025858 -0.0004789 8 H 1.0 0.0001912 0.0003277 -0.0000857 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5416536 0.0009525 2 STRETCH 3 1 1.0860943 0.0002135 3 BEND 3 1 2 110.4839243 -0.0014337 4 STRETCH 4 1 1.0854333 -0.0002439 5 BEND 4 1 2 111.4069812 0.0021611 6 TORSION 4 1 2 3 120.5786748 -0.0002811 7 STRETCH 5 1 1.0854841 -0.0005472 8 BEND 5 1 2 110.8674702 0.0008448 9 TORSION 5 1 2 3 -119.4137547 -0.0020519 10 STRETCH 6 2 1.0853057 -0.0003689 11 BEND 6 2 1 111.1940432 0.0004519 12 TORSION 6 2 1 3 157.5050367 -0.0015214 13 STRETCH 7 2 1.0857751 -0.0000856 14 BEND 7 2 1 111.1674929 0.0023342 15 TORSION 7 2 1 3 36.7346880 -0.0049464 16 STRETCH 8 2 1.0865709 0.0003747 17 BEND 8 2 1 110.5974995 0.0001292 18 TORSION 8 2 1 3 -82.3634588 0.0001598 MAXIMUM GRADIENT = 0.0023342 RMS GRADIENT = 0.0010887 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001641197 PREDICTED ENERGY CHANGE WAS -0.0002034200 RATIO= 0.807 GDIIS STEP HAS LENGTH = 0.015140 RADIUS OF STEP TAKEN= 0.01514 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002079 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000005 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.61% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7703964914 0.0013542577 0.0006722347 C 6.0 0.7701333424 -0.0023203310 -0.0014435718 H 1.0 -1.1520475747 0.6064293201 0.8173750022 H 1.0 -1.1601186889 0.3942359316 -0.9334123135 H 1.0 -1.1558300392 -1.0056351729 0.1315420084 H 1.0 1.1601293020 -0.8668126700 -0.5299066680 H 1.0 1.1590797181 -0.0072205829 1.0118632995 H 1.0 1.1519205534 0.8905061217 -0.4882770799 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9111905 1.5405357 2 STRETCH 3 1 2.0517038 1.0857149 3 BEND 3 1 2 1.9325144 110.7249194 4 STRETCH 4 1 2.0516834 1.0857041 5 BEND 4 1 2 1.9376050 111.0165867 6 TORSION 4 1 2 3 2.1072780 120.7381330 7 STRETCH 5 1 2.0525189 1.0861462 8 BEND 5 1 2 1.9313754 110.6596581 9 TORSION 5 1 2 3 -2.0794119 -119.1415271 10 STRETCH 6 2 2.0516518 1.0856874 11 BEND 6 2 1 1.9409752 111.2096852 12 TORSION 6 2 1 3 2.7567317 157.9490891 13 STRETCH 7 2 2.0511096 1.0854004 14 BEND 7 2 1 1.9359265 110.9204175 15 TORSION 7 2 1 3 0.6411413 36.7346880 16 STRETCH 8 2 2.0526875 1.0862354 17 BEND 8 2 1 1.9285073 110.4953316 18 TORSION 8 2 1 3 -1.4319019 -82.0419381 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5405357 H 1 1.0857149 2 110.7249194 H 1 1.0857041 2 111.0165867 3 120.7381330 0 H 1 1.0861462 2 110.6596581 3 -119.1415271 0 H 2 1.0856874 1 111.2096852 3 157.9490891 0 H 2 1.0854004 1 110.9204175 3 36.7346880 0 H 2 1.0862354 1 110.4953316 3 -82.0419381 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5405357 * 1.0857149 * 1.0857041 * 2 C 1.5405357 * 0.0000000 2.1761938 * 2.1798384 * 3 H 1.0857149 * 2.1761938 * 0.0000000 1.7636177 * 4 H 1.0857041 * 2.1798384 * 1.7636177 * 0.0000000 5 H 1.0861462 * 2.1756978 * 1.7518942 * 1.7589159 * 6 H 2.1822368 * 1.0856874 * 3.0547949 2.6714436 * 7 H 2.1784075 * 1.0854004 * 2.3991043 * 3.0535137 8 H 2.1736985 * 1.0862354 * 2.6633994 * 2.4062325 * H H H H 1 C 1.0861462 * 2.1822368 * 2.1784075 * 2.1736985 * 2 C 2.1756978 * 1.0856874 * 1.0854004 * 1.0862354 * 3 H 1.7518942 * 3.0547949 2.3991043 * 2.6633994 * 4 H 1.7589159 * 2.6714436 * 3.0535137 2.4062325 * 5 H 0.0000000 2.4125616 * 2.6703192 * 3.0504492 6 H 2.4125616 * 0.0000000 1.7652066 * 1.7578310 * 7 H 2.6703192 * 1.7652066 * 0.0000000 1.7482522 * 8 H 3.0504492 1.7578310 * 1.7482522 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.58% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07965630E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 307.21%, TOTAL = 92.95% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304729668 -78.304729668 0.001475053 0.000784804 0.000000000 1.000000000 2 1 0 -78.304736315 -0.000006647 0.000687661 0.000254021 0.000000000 1.000000000 3 2 0 -78.304737047 -0.000000732 0.000015821 0.000008973 0.000000000 1.000000000 4 3 0 -78.304737048 -0.000000001 0.000004761 0.000002011 0.000000000 1.000000000 5 4 0 -78.304737048 0.000000000 0.000000504 0.000000306 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3047370485 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.78% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.58% NSERCH= 5 ENERGY= -78.3047370 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002628 0.0030693 -0.0019423 2 C 6.0 -0.0003317 -0.0046496 0.0008304 3 H 1.0 0.0002247 -0.0021690 0.0015817 4 H 1.0 0.0001921 0.0004888 0.0000152 5 H 1.0 0.0001224 -0.0001157 -0.0001488 6 H 1.0 0.0000312 -0.0001245 -0.0000268 7 H 1.0 0.0000568 0.0034114 -0.0004240 8 H 1.0 -0.0000328 0.0000893 0.0001146 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5405357 -0.0002741 2 STRETCH 3 1 1.0857149 -0.0000980 3 BEND 3 1 2 110.7249194 -0.0004234 4 STRETCH 4 1 1.0857041 0.0000949 5 BEND 4 1 2 111.0165867 -0.0004944 6 TORSION 4 1 2 3 120.7381330 -0.0008756 7 STRETCH 5 1 1.0861462 0.0000459 8 BEND 5 1 2 110.6596581 -0.0003052 9 TORSION 5 1 2 3 -119.1415271 -0.0003116 10 STRETCH 6 2 1.0856874 0.0001234 11 BEND 6 2 1 111.2096852 -0.0000287 12 TORSION 6 2 1 3 157.9490891 -0.0000805 13 STRETCH 7 2 1.0854004 -0.0003909 14 BEND 7 2 1 110.9204175 0.0004147 15 TORSION 7 2 1 3 36.7346880 -0.0065328 16 STRETCH 8 2 1.0862354 0.0000105 17 BEND 8 2 1 110.4953316 -0.0000808 18 TORSION 8 2 1 3 -82.0419381 0.0002755 MAXIMUM GRADIENT = 0.0008756 RMS GRADIENT = 0.0003254 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000298330 PREDICTED ENERGY CHANGE WAS -0.0000283851 RATIO= 1.051 GDIIS STEP HAS LENGTH = 0.006017 RADIUS OF STEP TAKEN= 0.00602 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000330 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 1312.76%, TOTAL = 93.07% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7703328731 0.0016496577 0.0007550785 C 6.0 0.7704841388 -0.0022898015 -0.0015853460 H 1.0 -1.1541743666 0.6053995507 0.8175666555 H 1.0 -1.1615577458 0.3914344431 -0.9338697339 H 1.0 -1.1567867900 -1.0048898575 0.1323064591 H 1.0 1.1599870635 -0.8662420288 -0.5310776930 H 1.0 1.1576916632 -0.0084095633 1.0129295230 H 1.0 1.1530390806 0.8903296167 -0.4879692887 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9117350 1.5408238 2 STRETCH 3 1 2.0519236 1.0858312 3 BEND 3 1 2 1.9348475 110.8585958 4 STRETCH 4 1 2.0514739 1.0855932 5 BEND 4 1 2 1.9390509 111.0994332 6 TORSION 4 1 2 3 2.1115262 120.9815408 7 STRETCH 5 1 2.0525716 1.0861741 8 BEND 5 1 2 1.9322206 110.7080844 9 TORSION 5 1 2 3 -2.0776190 -119.0387977 10 STRETCH 6 2 2.0514525 1.0855819 11 BEND 6 2 1 1.9407481 111.1966747 12 TORSION 6 2 1 3 2.7567287 157.9489208 13 STRETCH 7 2 2.0520786 1.0859132 14 BEND 7 2 1 1.9338890 110.8036755 15 TORSION 7 2 1 3 0.6411413 36.7346880 16 STRETCH 8 2 2.0524958 1.0861340 17 BEND 8 2 1 1.9292157 110.5359196 18 TORSION 8 2 1 3 -1.4326660 -82.0857168 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5408238 H 1 1.0858312 2 110.8585958 H 1 1.0855932 2 111.0994332 3 120.9815408 0 H 1 1.0861741 2 110.7080844 3 -119.0387977 0 H 2 1.0855819 1 111.1966747 3 157.9489208 0 H 2 1.0859132 1 110.8036755 3 36.7346880 0 H 2 1.0861340 1 110.5359196 3 -82.0857168 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5408238 * 1.0858312 * 1.0855932 * 2 C 1.5408238 * 0.0000000 2.1782118 * 2.1810453 * 3 H 1.0858312 * 2.1782118 * 0.0000000 1.7644730 * 4 H 1.0855932 * 2.1810453 * 1.7644730 * 0.0000000 5 H 1.0861741 * 2.1765815 * 1.7500344 * 1.7568369 * 6 H 2.1822505 * 1.0855819 * 3.0561272 2.6708729 * 7 H 2.1775851 * 1.0859132 * 2.3999277 * 3.0543118 8 H 2.1743880 * 1.0861340 * 2.6662414 * 2.4093738 * H H H H 1 C 1.0861741 * 2.1822505 * 2.1775851 * 2.1743880 * 2 C 2.1765815 * 1.0855819 * 1.0859132 * 1.0861340 * 3 H 1.7500344 * 3.0561272 2.3999277 * 2.6662414 * 4 H 1.7568369 * 2.6708729 * 3.0543118 2.4093738 * 5 H 0.0000000 2.4138647 * 2.6693221 * 3.0515397 6 H 2.4138647 * 0.0000000 1.7663069 * 1.7571143 * 7 H 2.6693221 * 1.7663069 * 0.0000000 1.7494145 * 8 H 3.0515397 1.7571143 * 1.7494145 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.05% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07937896E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.88% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304739917 -78.304739917 0.000535185 0.000205693 0.000000000 1.000000000 2 1 0 -78.304740681 -0.000000765 0.000233519 0.000067062 0.000000000 1.000000000 3 2 0 -78.304740757 -0.000000075 0.000009796 0.000006318 0.000000000 1.000000000 4 3 0 -78.304740757 0.000000000 0.000004419 0.000001250 0.000000000 1.000000000 5 4 0 -78.304740757 0.000000000 0.000000305 0.000000147 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3047407572 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.76% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.7 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.70% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 249.15%, TOTAL = 93.03% NSERCH= 6 ENERGY= -78.3047408 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002320 0.0036271 -0.0019055 2 C 6.0 0.0001439 -0.0046429 0.0002296 3 H 1.0 -0.0001249 -0.0024728 0.0017875 4 H 1.0 0.0000414 0.0000588 0.0000398 5 H 1.0 -0.0002368 0.0000894 -0.0001769 6 H 1.0 0.0000009 0.0000496 -0.0001295 7 H 1.0 -0.0000569 0.0033853 0.0001424 8 H 1.0 0.0000005 -0.0000944 0.0000128 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5408238 0.0000912 2 STRETCH 3 1 1.0858312 0.0000138 3 BEND 3 1 2 110.8585958 0.0002555 4 STRETCH 4 1 1.0855932 -0.0000281 5 BEND 4 1 2 111.0994332 -0.0000684 6 TORSION 4 1 2 3 120.9815408 -0.0001334 7 STRETCH 5 1 1.0861741 -0.0000200 8 BEND 5 1 2 110.7080844 0.0005351 9 TORSION 5 1 2 3 -119.0387977 -0.0003155 10 STRETCH 6 2 1.0855819 0.0000241 11 BEND 6 2 1 111.1966747 -0.0000170 12 TORSION 6 2 1 3 157.9489208 0.0002607 13 STRETCH 7 2 1.0859132 0.0000936 14 BEND 7 2 1 110.8036755 -0.0002175 15 TORSION 7 2 1 3 36.7346880 -0.0064949 16 STRETCH 8 2 1.0861340 -0.0000831 17 BEND 8 2 1 110.5359196 0.0000654 18 TORSION 8 2 1 3 -82.0857168 -0.0000651 MAXIMUM GRADIENT = 0.0005351 RMS GRADIENT = 0.0001861 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000037087 PREDICTED ENERGY CHANGE WAS -0.0000040336 RATIO= 0.919 GDIIS STEP HAS LENGTH = 0.003822 RADIUS OF STEP TAKEN= 0.00382 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000124 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.00% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7703587891 0.0018647089 0.0006208925 C 6.0 0.7704023939 -0.0022638416 -0.0016079854 H 1.0 -1.1540663557 0.6049419847 0.8180304941 H 1.0 -1.1622609350 0.3908150882 -0.9340997178 H 1.0 -1.1547329075 -1.0054000543 0.1330662219 H 1.0 1.1594728626 -0.8666479855 -0.5306083838 H 1.0 1.1575320569 -0.0093824538 1.0129933705 H 1.0 1.1535360830 0.8904259031 -0.4876287699 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9116302 1.5407683 2 STRETCH 3 1 2.0519782 1.0858601 3 BEND 3 1 2 1.9347192 110.8512454 4 STRETCH 4 1 2.0515258 1.0856207 5 BEND 4 1 2 1.9398215 111.1435867 6 TORSION 4 1 2 3 2.1132957 121.0829252 7 STRETCH 5 1 2.0526528 1.0862171 8 BEND 5 1 2 1.9300278 110.5824488 9 TORSION 5 1 2 3 -2.0758772 -118.9390032 10 STRETCH 6 2 2.0513560 1.0855308 11 BEND 6 2 1 1.9404064 111.1770990 12 TORSION 6 2 1 3 2.7552030 157.8615012 13 STRETCH 7 2 2.0521903 1.0859724 14 BEND 7 2 1 1.9338670 110.8024197 15 TORSION 7 2 1 3 0.6411413 36.7346880 16 STRETCH 8 2 2.0526833 1.0862332 17 BEND 8 2 1 1.9296074 110.5583576 18 TORSION 8 2 1 3 -1.4332568 -82.1195672 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5407683 H 1 1.0858601 2 110.8512454 H 1 1.0856207 2 111.1435867 3 121.0829252 0 H 1 1.0862171 2 110.5824488 3 -118.9390032 0 H 2 1.0855308 1 111.1770990 3 157.8615012 0 H 2 1.0859724 1 110.8024197 3 36.7346880 0 H 2 1.0862332 1 110.5583576 3 -82.1195672 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5407683 * 1.0858601 * 1.0856207 * 2 C 1.5407683 * 0.0000000 2.1780923 * 2.1815681 * 3 H 1.0858601 * 2.1780923 * 0.0000000 1.7651849 * 4 H 1.0856207 * 2.1815681 * 1.7651849 * 0.0000000 5 H 1.0862171 * 2.1749863 * 1.7499651 * 1.7573607 * 6 H 2.1819187 * 1.0855308 * 3.0556288 2.6710422 * 7 H 2.1775646 * 1.0859724 * 2.3997692 * 3.0549581 8 H 2.1746954 * 1.0862332 * 2.6666976 * 2.4107806 * H H H H 1 C 1.0862171 * 2.1819187 * 2.1775646 * 2.1746954 * 2 C 2.1749863 * 1.0855308 * 1.0859724 * 1.0862332 * 3 H 1.7499651 * 3.0556288 2.3997692 * 2.6666976 * 4 H 1.7573607 * 2.6710422 * 3.0549581 2.4107806 * 5 H 0.0000000 2.4114859 * 2.6670006 * 3.0508235 6 H 2.4114859 * 0.0000000 1.7656767 * 1.7576095 * 7 H 2.6670006 * 1.7656767 * 0.0000000 1.7497251 * 8 H 3.0508235 1.7576095 * 1.7497251 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.97% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07939778E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.81% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304741786 -78.304741786 0.000439607 0.000216720 0.000000000 1.000000000 2 1 0 -78.304742155 -0.000000368 0.000208766 0.000074565 0.000000000 1.000000000 3 2 0 -78.304742196 -0.000000042 0.000006604 0.000004484 0.000000000 1.000000000 4 3 0 -78.304742196 0.000000000 0.000002536 0.000001007 0.000000000 1.000000000 5 4 0 -78.304742196 0.000000000 0.000000118 0.000000048 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3047421963 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.70% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.65% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 247.82%, TOTAL = 92.97% NSERCH= 7 ENERGY= -78.3047422 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000765 0.0039474 -0.0021469 2 C 6.0 0.0000259 -0.0047505 0.0001843 3 H 1.0 -0.0000778 -0.0025325 0.0018970 4 H 1.0 0.0000248 0.0000492 -0.0000241 5 H 1.0 -0.0000165 -0.0000122 -0.0000864 6 H 1.0 -0.0000302 0.0000073 0.0000181 7 H 1.0 0.0000067 0.0032724 0.0001699 8 H 1.0 -0.0000093 0.0000189 -0.0000120 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5407683 -0.0000035 2 STRETCH 3 1 1.0858601 0.0000489 3 BEND 3 1 2 110.8512454 0.0001237 4 STRETCH 4 1 1.0856207 0.0000295 5 BEND 4 1 2 111.1435867 -0.0000776 6 TORSION 4 1 2 3 121.0829252 -0.0000694 7 STRETCH 5 1 1.0862171 0.0000067 8 BEND 5 1 2 110.5824488 0.0000308 9 TORSION 5 1 2 3 -118.9390032 -0.0001677 10 STRETCH 6 2 1.0855308 -0.0000255 11 BEND 6 2 1 111.1770990 -0.0000462 12 TORSION 6 2 1 3 157.8615012 -0.0000223 13 STRETCH 7 2 1.0859724 0.0001397 14 BEND 7 2 1 110.8024197 -0.0001140 15 TORSION 7 2 1 3 36.7346880 -0.0062796 16 STRETCH 8 2 1.0862332 0.0000176 17 BEND 8 2 1 110.5583576 -0.0000341 18 TORSION 8 2 1 3 -82.1195672 -0.0000029 MAXIMUM GRADIENT = 0.0001677 RMS GRADIENT = 0.0000729 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000014391 PREDICTED ENERGY CHANGE WAS -0.0000011771 RATIO= 1.223 GDIIS STEP HAS LENGTH = 0.002075 RADIUS OF STEP TAKEN= 0.00207 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000033 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.94% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7703993385 0.0019413764 0.0004870522 C 6.0 0.7703667508 -0.0022742925 -0.0015398002 H 1.0 -1.1536624888 0.6047913602 0.8181591340 H 1.0 -1.1628111601 0.3902692699 -0.9342101589 H 1.0 -1.1543470834 -1.0053555229 0.1339502056 H 1.0 1.1596836163 -0.8663525530 -0.5309482097 H 1.0 1.1576047389 -0.0097987470 1.0127804911 H 1.0 1.1539203934 0.8904102452 -0.4871965016 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9116393 1.5407732 2 STRETCH 3 1 2.0518165 1.0857746 3 BEND 3 1 2 1.9342390 110.8237301 4 STRETCH 4 1 2.0514145 1.0855618 5 BEND 4 1 2 1.9404871 111.1817218 6 TORSION 4 1 2 3 2.1142373 121.1368727 7 STRETCH 5 1 2.0526596 1.0862207 8 BEND 5 1 2 1.9295355 110.5542407 9 TORSION 5 1 2 3 -2.0744622 -118.8579289 10 STRETCH 6 2 2.0514386 1.0855746 11 BEND 6 2 1 1.9406137 111.1889752 12 TORSION 6 2 1 3 2.7553793 157.8716047 13 STRETCH 7 2 2.0517723 1.0857511 14 BEND 7 2 1 1.9341841 110.8205879 15 TORSION 7 2 1 3 0.6411413 36.7346880 16 STRETCH 8 2 2.0526475 1.0862143 17 BEND 8 2 1 1.9299141 110.5759322 18 TORSION 8 2 1 3 -1.4333568 -82.1252960 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5407732 H 1 1.0857746 2 110.8237301 H 1 1.0855618 2 111.1817218 3 121.1368727 0 H 1 1.0862207 2 110.5542407 3 -118.8579289 0 H 2 1.0855746 1 111.1889752 3 157.8716047 0 H 2 1.0857511 1 110.8205879 3 36.7346880 0 H 2 1.0862143 1 110.5759322 3 -82.1252960 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5407732 * 1.0857746 * 1.0855618 * 2 C 1.5407732 * 0.0000000 2.1776877 * 2.1820040 * 3 H 1.0857746 * 2.1776877 * 0.0000000 1.7654749 * 4 H 1.0855618 * 2.1820040 * 1.7654749 * 0.0000000 5 H 1.0862207 * 2.1746386 * 1.7494900 * 1.7575001 * 6 H 2.1821040 * 1.0855746 * 3.0554746 2.6712732 * 7 H 2.1776307 * 1.0857511 * 2.3994905 * 3.0553489 8 H 2.1749066 * 1.0862143 * 2.6665465 * 2.4118887 * H H H H 1 C 1.0862207 * 2.1821040 * 2.1776307 * 2.1749066 * 2 C 2.1746386 * 1.0855746 * 1.0857511 * 1.0862143 * 3 H 1.7494900 * 3.0554746 2.3994905 * 2.6665465 * 4 H 1.7575001 * 2.6712732 * 3.0553489 2.4118887 * 5 H 0.0000000 2.4116695 * 2.6661953 * 3.0508769 6 H 2.4116695 * 0.0000000 1.7654425 * 1.7573170 * 7 H 2.6661953 * 1.7654425 * 0.0000000 1.7493773 * 8 H 3.0508769 1.7573170 * 1.7493773 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.91% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07944847E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.73% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304742313 -78.304742313 0.000247284 0.000100839 0.000000000 1.000000000 2 1 0 -78.304742436 -0.000000123 0.000111707 0.000032833 0.000000000 1.000000000 3 2 0 -78.304742450 -0.000000013 0.000003921 0.000001362 0.000000000 1.000000000 4 3 0 -78.304742450 0.000000000 0.000001514 0.000000294 0.000000000 1.000000000 5 4 0 -78.304742450 0.000000000 0.000000056 0.000000028 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3047424496 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) CPU UTILIZATION: STEP = 389.32%, TOTAL = 93.13% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.07% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.88% NSERCH= 8 ENERGY= -78.3047424 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000439 0.0041370 -0.0023702 2 C 6.0 -0.0000323 -0.0047429 0.0005149 3 H 1.0 -0.0000038 -0.0026566 0.0019108 4 H 1.0 0.0000074 0.0000049 0.0000016 5 H 1.0 0.0000125 -0.0000034 -0.0000042 6 H 1.0 0.0000257 0.0000096 -0.0000120 7 H 1.0 -0.0000009 0.0032814 -0.0000387 8 H 1.0 0.0000353 -0.0000300 -0.0000022 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5407732 0.0000313 2 STRETCH 3 1 1.0857746 -0.0000347 3 BEND 3 1 2 110.8237301 0.0000251 4 STRETCH 4 1 1.0855618 -0.0000023 5 BEND 4 1 2 111.1817218 -0.0000143 6 TORSION 4 1 2 3 121.1368727 -0.0000099 7 STRETCH 5 1 1.0862207 -0.0000018 8 BEND 5 1 2 110.5542407 -0.0000261 9 TORSION 5 1 2 3 -118.8579289 -0.0000088 10 STRETCH 6 2 1.0855746 0.0000075 11 BEND 6 2 1 111.1889752 0.0000505 12 TORSION 6 2 1 3 157.8716047 0.0000292 13 STRETCH 7 2 1.0857511 -0.0000592 14 BEND 7 2 1 110.8205879 0.0000247 15 TORSION 7 2 1 3 36.7346880 -0.0062924 16 STRETCH 8 2 1.0862143 -0.0000112 17 BEND 8 2 1 110.5759322 0.0000862 18 TORSION 8 2 1 3 -82.1252960 -0.0000310 MAXIMUM GRADIENT = 0.0000862 RMS GRADIENT = 0.0000333 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7703993385 0.0019413764 0.0004870522 C 6.0 0.7703667508 -0.0022742925 -0.0015398002 H 1.0 -1.1536624888 0.6047913602 0.8181591340 H 1.0 -1.1628111601 0.3902692699 -0.9342101589 H 1.0 -1.1543470834 -1.0053555229 0.1339502056 H 1.0 1.1596836163 -0.8663525530 -0.5309482097 H 1.0 1.1576047389 -0.0097987470 1.0127804911 H 1.0 1.1539203934 0.8904102452 -0.4871965016 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9116393 1.5407732 2 STRETCH 3 1 2.0518165 1.0857746 3 BEND 3 1 2 1.9342390 110.8237301 4 STRETCH 4 1 2.0514145 1.0855618 5 BEND 4 1 2 1.9404871 111.1817218 6 TORSION 4 1 2 3 2.1142373 121.1368727 7 STRETCH 5 1 2.0526596 1.0862207 8 BEND 5 1 2 1.9295355 110.5542407 9 TORSION 5 1 2 3 -2.0744622 -118.8579289 10 STRETCH 6 2 2.0514386 1.0855746 11 BEND 6 2 1 1.9406137 111.1889752 12 TORSION 6 2 1 3 2.7553793 157.8716047 13 STRETCH 7 2 2.0517723 1.0857511 14 BEND 7 2 1 1.9341841 110.8205879 15 TORSION 7 2 1 3 0.6411413 36.7346880 16 STRETCH 8 2 2.0526475 1.0862143 17 BEND 8 2 1 1.9299141 110.5759322 18 TORSION 8 2 1 3 -1.4333568 -82.1252960 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5407732 H 1 1.0857746 2 110.8237301 H 1 1.0855618 2 111.1817218 3 121.1368727 0 H 1 1.0862207 2 110.5542407 3 -118.8579289 0 H 2 1.0855746 1 111.1889752 3 157.8716047 0 H 2 1.0857511 1 110.8205879 3 36.7346880 0 H 2 1.0862143 1 110.5759322 3 -82.1252960 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5407732 * 1.0857746 * 1.0855618 * 2 C 1.5407732 * 0.0000000 2.1776877 * 2.1820040 * 3 H 1.0857746 * 2.1776877 * 0.0000000 1.7654749 * 4 H 1.0855618 * 2.1820040 * 1.7654749 * 0.0000000 5 H 1.0862207 * 2.1746386 * 1.7494900 * 1.7575001 * 6 H 2.1821040 * 1.0855746 * 3.0554746 2.6712732 * 7 H 2.1776307 * 1.0857511 * 2.3994905 * 3.0553489 8 H 2.1749066 * 1.0862143 * 2.6665465 * 2.4118887 * H H H H 1 C 1.0862207 * 2.1821040 * 2.1776307 * 2.1749066 * 2 C 2.1746386 * 1.0855746 * 1.0857511 * 1.0862143 * 3 H 1.7494900 * 3.0554746 2.3994905 * 2.6665465 * 4 H 1.7575001 * 2.6712732 * 3.0553489 2.4118887 * 5 H 0.0000000 2.4116695 * 2.6661953 * 3.0508769 6 H 2.4116695 * 0.0000000 1.7654425 * 1.7573170 * 7 H 2.6661953 * 1.7654425 * 0.0000000 1.7493773 * 8 H 3.0508769 1.7573170 * 1.7493773 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2353851637 ELECTRONIC ENERGY = -120.5401276133 TOTAL ENERGY = -78.3047424496 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0351 -11.0348 -0.9800 -0.8126 -0.5726 A A A A A 1 C 1 S -0.716088 0.686428 0.165466 0.145590 -0.000343 2 C 1 S -0.031177 0.022103 -0.454815 -0.437358 0.001285 3 C 1 X -0.002555 -0.003374 -0.057529 0.148135 -0.001572 4 C 1 Y 0.000056 -0.000038 0.000905 0.001262 -0.120068 5 C 1 Z -0.000038 0.000041 -0.000702 -0.001308 -0.381690 6 C 2 S 0.685698 0.716787 0.165465 -0.145588 -0.000339 7 C 2 S 0.030191 0.023432 -0.454807 0.437353 0.001272 8 C 2 X -0.002697 0.003261 0.057511 0.148190 -0.000088 9 C 2 Y 0.000068 0.000054 -0.001211 0.001600 -0.125947 10 C 2 Z 0.000008 -0.000002 -0.000275 -0.000268 -0.379740 11 H 3 S 0.005131 -0.004800 -0.112110 -0.168906 -0.295232 12 H 4 S 0.005122 -0.004796 -0.111836 -0.168942 0.238619 13 H 5 S 0.005127 -0.004811 -0.112029 -0.169092 0.056698 14 H 6 S -0.004909 -0.005013 -0.111832 0.168946 0.237891 15 H 7 S -0.004918 -0.005018 -0.112115 0.168910 -0.295548 16 H 8 S -0.004915 -0.005029 -0.112017 0.169118 0.057726 6 7 8 9 10 -0.5705 -0.4715 -0.4610 -0.4585 0.6472 A A A A A 1 C 1 S -0.000767 0.021877 -0.000065 -0.001483 -0.008782 2 C 1 S 0.002595 -0.092532 0.000168 0.006154 0.051578 3 C 1 X -0.001126 -0.540002 -0.002330 0.021104 0.046220 4 C 1 Y 0.379574 0.015224 -0.134551 0.388053 0.668008 5 C 1 Z -0.129174 -0.002091 -0.384370 -0.124186 -0.259798 6 C 2 S 0.000763 0.021905 0.000124 -0.001494 0.008826 7 C 2 S -0.002580 -0.092637 -0.000427 0.006200 -0.051846 8 C 2 X -0.000943 0.539990 0.000778 -0.021131 0.046378 9 C 2 Y 0.383305 -0.014712 0.115875 -0.387394 0.695052 10 C 2 Z -0.117307 0.004133 0.390468 0.126570 -0.174614 11 H 3 S 0.097154 0.149411 -0.369002 0.125057 -0.216196 12 H 4 S 0.209867 0.153870 0.291222 0.246206 -0.492423 13 H 5 S -0.307023 0.128331 0.077850 -0.389340 0.689449 14 H 6 S -0.210554 0.154693 -0.290052 0.247214 0.498521 15 H 7 S -0.096073 0.148421 0.369807 0.123967 0.208392 16 H 8 S 0.306731 0.128456 -0.078709 -0.389209 -0.687295 11 12 13 14 15 0.6492 0.6848 0.7366 0.7836 0.7943 A A A A A 1 C 1 S -0.000101 0.097164 0.149678 0.177631 0.004994 2 C 1 S 0.000719 -0.558435 -0.969469 -1.133413 -0.032387 3 C 1 X -0.003976 -0.979844 0.441266 0.206725 0.012618 4 C 1 Y -0.286663 0.038627 -0.023903 0.039596 0.786262 5 C 1 Z -0.661245 -0.006453 0.006473 0.050738 -0.325943 6 C 2 S -0.000194 -0.097418 0.149266 -0.177834 0.005124 7 C 2 S 0.001230 0.560053 -0.966944 1.134758 -0.033242 8 C 2 X -0.000060 -0.979112 -0.442718 0.207205 -0.013849 9 C 2 Y -0.148682 0.037109 0.023593 0.001142 -0.827744 10 C 2 Z -0.705452 -0.012523 -0.007236 -0.064812 0.197204 11 H 3 S 0.689572 -0.077200 0.527755 0.489274 -0.142324 12 H 4 S -0.506206 -0.085782 0.539725 0.570885 -0.485488 13 H 5 S -0.184535 -0.023609 0.498214 0.568720 0.682465 14 H 6 S -0.500331 0.086079 0.538870 -0.572023 -0.485507 15 H 7 S 0.692015 0.075225 0.527213 -0.490260 -0.140583 16 H 8 S -0.192537 0.022725 0.497666 -0.568761 0.682603 16 0.7996 A 1 C 1 S 0.013806 2 C 1 S -0.088265 3 C 1 X 0.006970 4 C 1 Y -0.295963 5 C 1 Z -0.799646 6 C 2 S -0.013783 7 C 2 S 0.088121 8 C 2 X 0.010403 9 C 2 Y 0.229278 10 C 2 Z 0.821264 11 H 3 S 0.707035 12 H 4 S -0.456627 13 H 5 S -0.128345 14 H 6 S 0.455940 15 H 7 S -0.707320 16 H 8 S 0.129559 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.2868964027 TWO ELECTRON ENERGY = 67.7467687894 NUCLEAR REPULSION ENERGY = 42.2353851637 ------------------ TOTAL ENERGY = -78.3047424496 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7467687894 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.9610166087 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2353851637 ------------------ TOTAL POTENTIAL ENERGY = -155.9788626556 TOTAL KINETIC ENERGY = 77.6741202060 VIRIAL RATIO (V/T) = 2.0081188206 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.044771 0.958204 0.720655 0.577666 0.559340 2 0.957990 1.044985 0.720635 0.577725 0.559210 3 -0.000482 -0.000510 0.093308 0.140572 0.261055 4 -0.000482 -0.000509 0.092703 0.140586 0.170014 5 -0.000481 -0.000511 0.093351 0.141111 0.009719 6 -0.000439 -0.000552 0.092698 0.140597 0.168980 7 -0.000439 -0.000553 0.093318 0.140581 0.261609 8 -0.000438 -0.000554 0.093332 0.141163 0.010073 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.560302 0.835425 0.459352 0.459805 2 0.560047 0.835395 0.459481 0.460063 3 0.027781 0.058697 0.323900 0.037049 4 0.131427 0.062064 0.202353 0.142922 5 0.280767 0.043836 0.014272 0.359947 6 0.132284 0.062710 0.200715 0.144098 7 0.027161 0.057952 0.325343 0.036405 8 0.280232 0.043920 0.014584 0.359711 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18167 1.01117 3 C 1 X 0.96367 0.99986 4 C 1 Y 1.02000 1.04518 5 C 1 Z 1.01816 1.04299 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18167 1.01117 8 C 2 X 0.96367 0.99985 9 C 2 Y 1.01910 1.04409 10 C 2 Z 1.01908 1.04410 11 H 3 S 0.94137 0.97171 12 H 4 S 0.94108 0.97151 13 H 5 S 0.94201 0.97224 14 H 6 S 0.94109 0.97152 15 H 7 S 0.94138 0.97172 16 H 8 S 0.94202 0.97225 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7202412 2 0.3612495 4.7202754 3 0.3851082 -0.0203347 0.6237468 4 0.3855085 -0.0202048 -0.0216777 0.6223698 5 0.3844455 -0.0205079 -0.0225798 -0.0221493 0.6255699 6 -0.0201996 0.3855048 0.0017651 -0.0002325 -0.0043035 7 -0.0203396 0.3851071 -0.0043927 0.0017656 -0.0002659 8 -0.0204935 0.3844406 -0.0002654 -0.0043009 0.0018013 6 7 8 6 0.6223961 7 -0.0216771 0.6237649 8 -0.0221625 -0.0225855 0.6255891 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.175520 -0.175520 6.084514 -0.084514 2 C 6.175530 -0.175530 6.084526 -0.084526 3 H 0.941370 0.058630 0.971714 0.028286 4 H 0.941079 0.058921 0.971510 0.028490 5 H 0.942010 0.057990 0.972242 0.027758 6 H 0.941091 0.058909 0.971520 0.028480 7 H 0.941377 0.058623 0.971720 0.028280 8 H 0.942023 0.057977 0.972254 0.027746 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.541 1.008 1 3 1.086 0.985 1 4 1.086 0.984 1 5 1.086 0.985 2 6 1.086 0.984 2 7 1.086 0.985 2 8 1.086 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000014 0.001217 0.003856 0.004044 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.81% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.80% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3047424496 -4.386739435E-05 4.136989533E-03-2.370214948E-03-3.227343517E-05-4.742927278E-03 5.148681196E-04-3.844404781E-06-2.656601747E-03 1.910805355E-03 7.360458664E-06 4.903905609E-06 1.604038377E-06 1.252825293E-05-3.352424111E-06-4.198757447E-06 2.567111534E-05 9.569133907E-06-1.204541462E-05-8.646279195E-07 3.281381534E-03 -3.865471411E-05 3.529003465E-05-2.996265748E-05-2.163678582E-06 -1.367649376E-05 1.217125809E-03 3.856493539E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.78% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -23.27206 COORD 2= 0.00000 HAS ENERGY VALUE -78.3047424496 C -0.7703993385 0.0019413764 0.0004870522 C 0.7703667508 -0.0022742925 -0.0015398002 H -1.1536624888 0.6047913602 0.8181591340 H -1.1628111601 0.3902692699 -0.9342101589 H -1.1543470834 -1.0053555229 0.1339502056 H 1.1596836163 -0.8663525530 -0.5309482097 H 1.1576047389 -0.0097987470 1.0127804911 H 1.1539203934 0.8904102452 -0.4871965016 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01825386 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00016520 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.6945697 39.7959120 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7659170355 0.0005859525 -0.0000243604 C 6.0 0.7655074503 -0.0249529012 -0.0022238142 H 1.0 -1.1516959442 0.7388097786 0.7402854408 H 1.0 -1.1618516420 0.2821365224 -1.0029629708 H 1.0 -1.1815204724 -0.9990402647 0.2642092838 H 1.0 1.1512813141 -0.7635074309 -0.7422063265 H 1.0 1.1675527186 0.0570612494 1.0339007312 H 1.0 1.1811108872 0.9746733160 -0.2664574584 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.6945697 39.7959120 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 39.7959120 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.71% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04868256E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 303.76%, TOTAL = 93.07% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.277772475 -78.277772475 0.046715812 0.029821767 0.000000000 1.000000000 2 1 0 -78.285277209 -0.007504734 0.024816028 0.010608782 0.000000000 1.000000000 3 2 0 -78.286279056 -0.001001847 0.001111414 0.000620078 0.000000000 1.000000000 4 3 0 -78.286282572 -0.000003516 0.000277165 0.000161875 0.000000000 1.000000000 5 4 0 -78.286282823 -0.000000252 0.000047460 0.000015967 0.000000000 1.000000000 6 5 0 -78.286282828 -0.000000005 0.000011183 0.000003799 0.000000000 1.000000000 7 6 0 -78.286282828 0.000000000 0.000001510 0.000000692 0.000000000 1.000000000 8 7 0 -78.286282828 0.000000000 0.000000268 0.000000125 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2862828283 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.85% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 225.49%, TOTAL = 93.15% NSERCH= 0 ENERGY= -78.2862828 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0287836 -0.0006085 -0.0002955 2 C 6.0 -0.0293950 -0.0577310 -0.0068014 3 H 1.0 -0.0082978 0.0156111 0.0159287 4 H 1.0 -0.0081986 0.0066676 -0.0208129 5 H 1.0 -0.0085735 -0.0208121 0.0052195 6 H 1.0 -0.0016168 -0.0082537 -0.0335805 7 H 1.0 0.0074228 0.0482275 0.0161571 8 H 1.0 0.0198752 0.0168991 0.0241850 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0036988 2 STRETCH 3 1 1.1143870 0.0237958 3 BEND 3 1 2 110.9854990 0.0001303 4 STRETCH 4 1 1.1144150 0.0233284 5 BEND 4 1 2 110.9869450 -0.0001723 6 TORSION 4 1 2 3 119.9932530 -0.0015647 7 STRETCH 5 1 1.1143600 0.0231044 8 BEND 5 1 2 110.9948120 -0.0001019 9 TORSION 5 1 2 3 -120.0061940 -0.0005350 10 STRETCH 6 2 1.1143870 0.0272087 11 BEND 6 2 1 110.9854990 -0.0252053 12 TORSION 6 2 1 3 179.9743770 0.0348864 13 STRETCH 7 2 1.1144150 0.0212492 14 BEND 7 2 1 110.9869450 -0.0022918 15 TORSION 7 2 1 3 39.7959120 -0.0920007 16 STRETCH 8 2 1.1143600 0.0168370 17 BEND 8 2 1 110.9948120 0.0305033 18 TORSION 8 2 1 3 -59.9938060 0.0546336 MAXIMUM GRADIENT = 0.0546336 RMS GRADIENT = 0.0222473 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.357336 TRIM/QA LAMBDA FOR NON-TS MODES = -0.04916747 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00770083 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001860 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.11% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7677180303 0.0064368014 0.0006073208 C 6.0 0.7683022594 -0.0255524812 0.0014067463 H 1.0 -1.1407643131 0.6863315723 0.7539900672 H 1.0 -1.1487653034 0.3262268674 -0.9601269447 H 1.0 -1.1764219063 -0.9740047071 0.2073245196 H 1.0 1.2304522981 -0.7573137281 -0.6386561328 H 1.0 1.1654482909 0.0001448862 1.0105498068 H 1.0 1.0630946180 0.9462223182 -0.3970623996 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9032875 1.5363536 2 STRETCH 3 1 2.0431829 1.0812058 3 BEND 3 1 2 1.9365828 110.9580191 4 STRETCH 4 1 2.0444645 1.0818840 5 BEND 4 1 2 1.9377219 111.0232878 6 TORSION 4 1 2 3 2.0995074 120.2929116 7 STRETCH 5 1 2.0449565 1.0821444 8 BEND 5 1 2 1.9376000 111.0163046 9 TORSION 5 1 2 3 -2.0927150 -119.9037353 10 STRETCH 6 2 2.0341896 1.0764468 11 BEND 6 2 1 2.0298289 116.3006289 12 TORSION 6 2 1 3 3.0245338 173.2930192 13 STRETCH 7 2 2.0499435 1.0847834 14 BEND 7 2 1 1.9455225 111.4702265 15 TORSION 7 2 1 3 0.6945697 39.7959120 16 STRETCH 8 2 2.0614707 1.0908833 17 BEND 8 2 1 1.8249598 104.5624958 18 TORSION 8 2 1 3 -1.2297082 -70.4570894 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5363536 H 1 1.0812058 2 110.9580191 H 1 1.0818840 2 111.0232878 3 120.2929116 0 H 1 1.0821444 2 111.0163046 3 -119.9037353 0 H 2 1.0764468 1 116.3006289 3 173.2930192 0 H 2 1.0847834 1 111.4702265 3 39.7959120 0 H 2 1.0908833 1 104.5624958 3 -70.4570894 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5363536 * 1.0812058 * 1.0818840 * 2 C 1.5363536 * 0.0000000 2.1720257 * 2.1733485 * 3 H 1.0812058 * 2.1720257 * 0.0000000 1.7515526 * 4 H 1.0818840 * 2.1733485 * 1.7515526 * 0.0000000 5 H 1.0821444 * 2.1734571 * 1.7483796 * 1.7476584 * 6 H 2.2326346 * 1.0764468 * 3.1058402 2.6340236 * 7 H 2.1810904 * 1.0847834 * 2.4197710 * 3.0570379 8 H 2.0959993 * 1.0908833 * 2.4998918 * 2.3651132 * H H H H 1 C 1.0821444 * 2.2326346 * 2.1810904 * 2.0959993 * 2 C 2.1734571 * 1.0764468 * 1.0847834 * 1.0908833 * 3 H 1.7483796 * 3.1058402 2.4197710 * 2.4998918 * 4 H 1.7476584 * 2.6340236 * 3.0570379 2.3651132 * 5 H 0.0000000 2.5604065 * 2.6605440 * 3.0113103 6 H 2.5604065 * 0.0000000 1.8159982 * 1.7287022 * 7 H 2.6605440 * 1.8159982 * 0.0000000 1.6990912 * 8 H 3.0113103 1.7287022 * 1.6990912 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.09% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08507075E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.298958059 -78.298958059 0.022267671 0.010114327 0.000000000 1.000000000 2 1 0 -78.300595207 -0.001637148 0.010180311 0.003153347 0.000000000 1.000000000 3 2 0 -78.300753692 -0.000158485 0.000865525 0.000387443 0.000000000 1.000000000 4 3 0 -78.300754746 -0.000001054 0.000105167 0.000049229 0.000000000 1.000000000 5 4 0 -78.300754777 -0.000000031 0.000027983 0.000015860 0.000000000 1.000000000 6 5 0 -78.300754778 -0.000000002 0.000002227 0.000001174 0.000000000 1.000000000 7 6 0 -78.300754778 0.000000000 0.000000614 0.000000205 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3007547782 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 299.14%, TOTAL = 93.29% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.23% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.04% NSERCH= 1 ENERGY= -78.3007548 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002683 0.0178779 0.0003413 2 C 6.0 0.0013260 -0.0525456 0.0014238 3 H 1.0 -0.0010128 -0.0036924 -0.0026112 4 H 1.0 0.0000468 -0.0008560 0.0036654 5 H 1.0 0.0031816 0.0032687 -0.0016228 6 H 1.0 0.0021774 0.0143191 -0.0034936 7 H 1.0 -0.0008856 0.0180421 -0.0005776 8 H 1.0 -0.0051016 0.0035863 0.0028747 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5363536 -0.0021376 2 STRETCH 3 1 1.0812058 -0.0037919 3 BEND 3 1 2 110.9580191 0.0050177 4 STRETCH 4 1 1.0818840 -0.0035245 5 BEND 4 1 2 111.0232878 0.0026236 6 TORSION 4 1 2 3 120.2929116 -0.0006080 7 STRETCH 5 1 1.0821444 -0.0044731 8 BEND 5 1 2 111.0163046 -0.0033031 9 TORSION 5 1 2 3 -119.9037353 -0.0017314 10 STRETCH 6 2 1.0764468 -0.0067219 11 BEND 6 2 1 116.3006289 0.0110170 12 TORSION 6 2 1 3 173.2930192 0.0221452 13 STRETCH 7 2 1.0847834 -0.0004341 14 BEND 7 2 1 111.4702265 -0.0024285 15 TORSION 7 2 1 3 39.7959120 -0.0343936 16 STRETCH 8 2 1.0908833 0.0007661 17 BEND 8 2 1 104.5624958 -0.0114297 18 TORSION 8 2 1 3 -70.4570894 0.0079370 MAXIMUM GRADIENT = 0.0221452 RMS GRADIENT = 0.0072839 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0144719499 PREDICTED ENERGY CHANGE WAS -0.0162575008 RATIO= 0.890 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.137610 RADIUS OF STEP TAKEN= 0.13761 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00153293 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000192 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.01% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7706969782 0.0024860138 -0.0003186841 C 6.0 0.7693821245 -0.0141641644 0.0008104341 H 1.0 -1.1279937793 0.6630189723 0.7796948939 H 1.0 -1.1427704583 0.3445563044 -0.9582615339 H 1.0 -1.1859618347 -0.9826601309 0.1845312804 H 1.0 1.2038367207 -0.8064982966 -0.5945653066 H 1.0 1.1768266346 -0.0135738476 1.0024624657 H 1.0 1.0917184546 0.9342068183 -0.4197169130 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9104986 1.5401695 2 STRETCH 3 1 2.0461345 1.0827677 3 BEND 3 1 2 1.9134972 109.6353138 4 STRETCH 4 1 2.0467621 1.0830998 5 BEND 4 1 2 1.9257735 110.3386950 6 TORSION 4 1 2 3 2.1027163 120.4767706 7 STRETCH 5 1 2.0502678 1.0849550 8 BEND 5 1 2 1.9528049 111.8874772 9 TORSION 5 1 2 3 -2.0853961 -119.4843973 10 STRETCH 6 2 2.0449390 1.0821351 11 BEND 6 2 1 1.9921188 114.1399989 12 TORSION 6 2 1 3 2.9179117 167.1840236 13 STRETCH 7 2 2.0434556 1.0813502 14 BEND 7 2 1 1.9578303 112.1754136 15 TORSION 7 2 1 3 0.6945697 39.7959120 16 STRETCH 8 2 2.0528998 1.0863478 17 BEND 8 2 1 1.8618658 106.6770496 18 TORSION 8 2 1 3 -1.2874727 -73.7667502 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5401695 H 1 1.0827677 2 109.6353138 H 1 1.0830998 2 110.3386950 3 120.4767706 0 H 1 1.0849550 2 111.8874772 3 -119.4843973 0 H 2 1.0821351 1 114.1399989 3 167.1840236 0 H 2 1.0813502 1 112.1754136 3 39.7959120 0 H 2 1.0863478 1 106.6770496 3 -73.7667502 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5401695 * 1.0827677 * 1.0830998 * 2 C 1.5401695 * 0.0000000 2.1599244 * 2.1690613 * 3 H 1.0827677 * 2.1599244 * 0.0000000 1.7669548 * 4 H 1.0830998 * 2.1690613 * 1.7669548 * 0.0000000 5 H 1.0849550 * 2.1897735 * 1.7509539 * 1.7519544 * 6 H 2.2150323 * 1.0821351 * 3.0798548 2.6388950 * 7 H 2.1905881 * 1.0813502 * 2.4123848 * 3.0583045 8 H 2.1242857 * 1.0863478 * 2.5375685 * 2.3729009 * H H H H 1 C 1.0849550 * 2.2150323 * 2.1905881 * 2.1242857 * 2 C 2.1897735 * 1.0821351 * 1.0813502 * 1.0863478 * 3 H 1.7509539 * 3.0798548 2.4123848 * 2.5375685 * 4 H 1.7519544 * 2.6388950 * 3.0583045 2.3729009 * 5 H 0.0000000 2.5197543 * 2.6815870 * 3.0376508 6 H 2.5197543 * 0.0000000 1.7832432 * 1.7530536 * 7 H 2.6815870 * 1.7832432 * 0.0000000 1.7111767 * 8 H 3.0376508 1.7530536 * 1.7111767 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.98% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08279198E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.8 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.83% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303139264 -78.303139264 0.013260446 0.004871386 0.000000000 1.000000000 2 1 0 -78.303570687 -0.000431423 0.005637119 0.001635043 0.000000000 1.000000000 3 2 0 -78.303616029 -0.000045342 0.000255123 0.000074145 0.000000000 1.000000000 4 3 0 -78.303616125 -0.000000096 0.000094518 0.000020330 0.000000000 1.000000000 5 4 0 -78.303616132 -0.000000007 0.000005134 0.000002366 0.000000000 1.000000000 6 5 0 -78.303616132 0.000000000 0.000001157 0.000000484 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3036161321 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 225.81%, TOTAL = 93.13% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.08% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.89% NSERCH= 2 ENERGY= -78.3036161 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0039326 0.0112021 -0.0029217 2 C 6.0 0.0015201 -0.0254562 0.0038259 3 H 1.0 0.0024057 -0.0035389 0.0005379 4 H 1.0 0.0015351 -0.0016496 0.0012894 5 H 1.0 -0.0003631 0.0015143 -0.0010042 6 H 1.0 0.0019975 0.0049487 -0.0012566 7 H 1.0 0.0009769 0.0113767 -0.0048179 8 H 1.0 -0.0041396 0.0016030 0.0043472 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5401695 0.0004378 2 STRETCH 3 1 1.0827677 -0.0025652 3 BEND 3 1 2 109.6353138 -0.0034373 4 STRETCH 4 1 1.0830998 -0.0021888 5 BEND 4 1 2 110.3386950 -0.0017310 6 TORSION 4 1 2 3 120.4767706 0.0021322 7 STRETCH 5 1 1.0849550 -0.0014071 8 BEND 5 1 2 111.8874772 0.0019990 9 TORSION 5 1 2 3 -119.4843973 -0.0013490 10 STRETCH 6 2 1.0821351 -0.0021301 11 BEND 6 2 1 114.1399989 0.0063061 12 TORSION 6 2 1 3 167.1840236 0.0074672 13 STRETCH 7 2 1.0813502 -0.0040885 14 BEND 7 2 1 112.1754136 0.0052817 15 TORSION 7 2 1 3 39.7959120 -0.0215922 16 STRETCH 8 2 1.0863478 -0.0015117 17 BEND 8 2 1 106.6770496 -0.0079713 18 TORSION 8 2 1 3 -73.7667502 0.0090634 MAXIMUM GRADIENT = 0.0090634 RMS GRADIENT = 0.0042906 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0028613539 PREDICTED ENERGY CHANGE WAS -0.0020166559 RATIO= 1.419 NR STEP HAS LENGTH = 0.188779 RADIUS OF STEP TAKEN= 0.18878 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00286062 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000396 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1317.59%, TOTAL = 93.36% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7701612684 -0.0011889026 -0.0002941411 C 6.0 0.7713359661 -0.0002461662 -0.0011668503 H 1.0 -1.1502054895 0.6246609236 0.8035404443 H 1.0 -1.1558819520 0.3842730704 -0.9400596048 H 1.0 -1.1671562182 -1.0001866559 0.1614429699 H 1.0 1.1574711369 -0.8562811664 -0.5488828455 H 1.0 1.1488288326 -0.0333962577 1.0185488627 H 1.0 1.1529567662 0.8980172834 -0.4771939814 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9130086 1.5414978 2 STRETCH 3 1 2.0547430 1.0873232 3 BEND 3 1 2 1.9279289 110.4621902 4 STRETCH 4 1 2.0532207 1.0865176 5 BEND 4 1 2 1.9329613 110.7505256 6 TORSION 4 1 2 3 2.0903654 119.7691158 7 STRETCH 5 1 2.0542987 1.0870880 8 BEND 5 1 2 1.9453286 111.4591199 9 TORSION 5 1 2 3 -2.0723236 -118.7353965 10 STRETCH 6 2 2.0544105 1.0871472 11 BEND 6 2 1 1.9336950 110.7925609 12 TORSION 6 2 1 3 2.8015347 160.5161150 13 STRETCH 7 2 2.0557406 1.0878511 14 BEND 7 2 1 1.9245894 110.2708484 15 TORSION 7 2 1 3 0.6945697 39.7959120 16 STRETCH 8 2 2.0519968 1.0858699 17 BEND 8 2 1 1.9307132 110.6217181 18 TORSION 8 2 1 3 -1.3961760 -79.9949940 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5414978 H 1 1.0873232 2 110.4621902 H 1 1.0865176 2 110.7505256 3 119.7691158 0 H 1 1.0870880 2 111.4591199 3 -118.7353965 0 H 2 1.0871472 1 110.7925609 3 160.5161150 0 H 2 1.0878511 1 110.2708484 3 39.7959120 0 H 2 1.0858699 1 110.6217181 3 -79.9949940 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5414978 * 1.0873232 * 1.0865176 * 2 C 1.5414978 * 0.0000000 2.1749447 * 2.1779678 * 3 H 1.0873232 * 2.1749447 * 0.0000000 1.7601022 * 4 H 1.0865176 * 2.1779678 * 1.7601022 * 0.0000000 5 H 1.0870880 * 2.1872528 * 1.7471995 * 1.7692269 * 6 H 2.1789674 * 1.0871472 * 3.0573861 2.6539775 * 7 H 2.1729246 * 1.0878511 * 2.4010053 * 3.0532420 8 H 2.1758649 * 1.0858699 * 2.6494454 * 2.4101689 * H H H H 1 C 1.0870880 * 2.1789674 * 2.1729246 * 2.1758649 * 2 C 2.1872528 * 1.0871472 * 1.0878511 * 1.0858699 * 3 H 1.7471995 * 3.0573861 2.4010053 * 2.6494454 * 4 H 1.7692269 * 2.6539775 * 3.0532420 2.4101689 * 5 H 0.0000000 2.4349875 * 2.6519994 * 3.0649567 6 H 2.4349875 * 0.0000000 1.7703266 * 1.7557684 * 7 H 2.6519994 * 1.7703266 * 0.0000000 1.7620428 * 8 H 3.0649567 1.7557684 * 1.7620428 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.34% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07800141E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9060 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.18% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303627846 -78.303627846 0.018981582 0.008671646 0.000000000 1.000000000 2 1 0 -78.304797585 -0.001169739 0.008263677 0.002892342 0.000000000 1.000000000 3 2 0 -78.304930014 -0.000132428 0.000395044 0.000177090 0.000000000 1.000000000 4 3 0 -78.304930262 -0.000000248 0.000145272 0.000038686 0.000000000 1.000000000 5 4 0 -78.304930278 -0.000000016 0.000006546 0.000003194 0.000000000 1.000000000 6 5 0 -78.304930278 0.000000000 0.000001548 0.000000760 0.000000000 1.000000000 7 6 0 -78.304930278 0.000000000 0.000000241 0.000000087 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3049302779 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.02% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 92.97% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 206.23%, TOTAL = 93.25% NSERCH= 3 ENERGY= -78.3049303 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0009281 -0.0018561 -0.0036677 2 C 6.0 0.0020331 0.0008687 -0.0002807 3 H 1.0 -0.0006067 -0.0017000 0.0022963 4 H 1.0 0.0007359 0.0025688 -0.0001815 5 H 1.0 -0.0016265 -0.0001983 0.0020204 6 H 1.0 -0.0002325 -0.0007813 -0.0012788 7 H 1.0 -0.0011259 0.0019399 0.0026100 8 H 1.0 -0.0001055 -0.0008417 -0.0015180 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5414978 0.0005701 2 STRETCH 3 1 1.0873232 0.0009311 3 BEND 3 1 2 110.4621902 0.0006217 4 STRETCH 4 1 1.0865176 0.0008071 5 BEND 4 1 2 110.7505256 -0.0022473 6 TORSION 4 1 2 3 119.7691158 -0.0044303 7 STRETCH 5 1 1.0870880 0.0010768 8 BEND 5 1 2 111.4591199 0.0027234 9 TORSION 5 1 2 3 -118.7353965 0.0037512 10 STRETCH 6 2 1.0871472 0.0011769 11 BEND 6 2 1 110.7925609 -0.0014286 12 TORSION 6 2 1 3 160.5161150 0.0012613 13 STRETCH 7 2 1.0878511 0.0019967 14 BEND 7 2 1 110.2708484 -0.0039840 15 TORSION 7 2 1 3 39.7959120 -0.0039049 16 STRETCH 8 2 1.0858699 -0.0000679 17 BEND 8 2 1 110.6217181 -0.0001782 18 TORSION 8 2 1 3 -79.9949940 -0.0033330 MAXIMUM GRADIENT = 0.0044303 RMS GRADIENT = 0.0021804 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0013141459 PREDICTED ENERGY CHANGE WAS -0.0015889134 RATIO= 0.827 GDIIS STEP HAS LENGTH = 0.032069 RADIUS OF STEP TAKEN= 0.03207 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00010353 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.15% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7704197704 0.0009010717 0.0000701085 C 6.0 0.7700976295 -0.0015910264 -0.0009867000 H 1.0 -1.1485637948 0.6285603175 0.8019203672 H 1.0 -1.1650339835 0.3701015702 -0.9414531669 H 1.0 -1.1570365877 -1.0021849139 0.1514048390 H 1.0 1.1596727171 -0.8560164749 -0.5453770345 H 1.0 1.1601694975 -0.0333765811 1.0117873567 H 1.0 1.1546278278 0.9011313321 -0.4673685933 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9111605 1.5405198 2 STRETCH 3 1 2.0526922 1.0862379 3 BEND 3 1 2 1.9279012 110.4606047 4 STRETCH 4 1 2.0514589 1.0855853 5 BEND 4 1 2 1.9427737 111.3127333 6 TORSION 4 1 2 3 2.1047481 120.5931849 7 STRETCH 5 1 2.0515118 1.0856133 8 BEND 5 1 2 1.9334194 110.7767698 9 TORSION 5 1 2 3 -2.0852315 -119.4749628 10 STRETCH 6 2 2.0511777 1.0854365 11 BEND 6 2 1 1.9396301 111.1326196 12 TORSION 6 2 1 3 2.8020169 160.5437409 13 STRETCH 7 2 2.0517916 1.0857613 14 BEND 7 2 1 1.9376370 111.0184197 15 TORSION 7 2 1 3 0.6945697 39.7959120 16 STRETCH 8 2 2.0530143 1.0864084 17 BEND 8 2 1 1.9314608 110.6645521 18 TORSION 8 2 1 3 -1.3833305 -79.2590021 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5405198 H 1 1.0862379 2 110.4606047 H 1 1.0855853 2 111.3127333 3 120.5931849 0 H 1 1.0856133 2 110.7767698 3 -119.4749628 0 H 2 1.0854365 1 111.1326196 3 160.5437409 0 H 2 1.0857613 1 111.0184197 3 39.7959120 0 H 2 1.0864084 1 110.6645521 3 -79.2590021 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5405198 * 1.0862379 * 1.0855853 * 2 C 1.5405198 * 0.0000000 2.1732492 * 2.1834301 * 3 H 1.0862379 * 2.1732492 * 0.0000000 1.7625049 * 4 H 1.0855853 * 2.1834301 * 1.7625049 * 0.0000000 5 H 1.0856133 * 2.1767539 * 1.7557256 * 1.7543012 * 6 H 2.1810725 * 1.0854365 * 3.0573083 2.6579133 * 7 H 2.1798903 * 1.0857613 * 2.4109032 * 3.0634155 8 H 2.1759416 * 1.0864084 * 2.6438761 * 2.4264335 * H H H H 1 C 1.0856133 * 2.1810725 * 2.1798903 * 2.1759416 * 2 C 2.1767539 * 1.0854365 * 1.0857613 * 1.0864084 * 3 H 1.7557256 * 3.0573083 2.4109032 * 2.6438761 * 4 H 1.7543012 * 2.6579133 * 3.0634155 2.4264335 * 5 H 0.0000000 2.4236362 * 2.6548619 * 3.0576602 6 H 2.4236362 * 0.0000000 1.7611069 * 1.7588858 * 7 H 2.6548619 * 1.7611069 * 0.0000000 1.7496394 * 8 H 3.0576602 1.7588858 * 1.7496394 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.11% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07929903E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9076 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 225.75%, TOTAL = 93.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305023759 -78.305023759 0.002238577 0.000849687 0.000000000 1.000000000 2 1 0 -78.305039183 -0.000015424 0.000926650 0.000223512 0.000000000 1.000000000 3 2 0 -78.305040504 -0.000001321 0.000041083 0.000021389 0.000000000 1.000000000 4 3 0 -78.305040511 -0.000000007 0.000015342 0.000005580 0.000000000 1.000000000 5 4 0 -78.305040512 0.000000000 0.000000821 0.000000405 0.000000000 1.000000000 6 5 0 -78.305040512 0.000000000 0.000000334 0.000000111 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3050405118 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.17% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.10% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 247.08%, TOTAL = 93.41% NSERCH= 4 ENERGY= -78.3050405 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0003596 0.0016137 -0.0022048 2 C 6.0 -0.0004890 -0.0033717 0.0007874 3 H 1.0 0.0006185 -0.0011570 0.0016608 4 H 1.0 -0.0007233 -0.0001506 0.0004260 5 H 1.0 -0.0000685 0.0003386 -0.0011584 6 H 1.0 -0.0000172 -0.0001202 0.0007013 7 H 1.0 0.0007551 0.0026422 -0.0003683 8 H 1.0 0.0002840 0.0002050 0.0001560 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5405198 0.0005331 2 STRETCH 3 1 1.0862379 0.0003421 3 BEND 3 1 2 110.4606047 -0.0016186 4 STRETCH 4 1 1.0855853 -0.0001578 5 BEND 4 1 2 111.3127333 0.0017191 6 TORSION 4 1 2 3 120.5931849 -0.0000262 7 STRETCH 5 1 1.0856133 -0.0004500 8 BEND 5 1 2 110.7767698 0.0005001 9 TORSION 5 1 2 3 -119.4749628 -0.0021007 10 STRETCH 6 2 1.0854365 -0.0002633 11 BEND 6 2 1 111.1326196 0.0001704 12 TORSION 6 2 1 3 160.5437409 -0.0012551 13 STRETCH 7 2 1.0857613 -0.0001496 14 BEND 7 2 1 111.0184197 0.0017689 15 TORSION 7 2 1 3 39.7959120 -0.0050389 16 STRETCH 8 2 1.0864084 0.0002039 17 BEND 8 2 1 110.6645521 0.0004643 18 TORSION 8 2 1 3 -79.2590021 0.0004476 MAXIMUM GRADIENT = 0.0021007 RMS GRADIENT = 0.0009472 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001102338 PREDICTED ENERGY CHANGE WAS -0.0001442933 RATIO= 0.764 GDIIS STEP HAS LENGTH = 0.012229 RADIUS OF STEP TAKEN= 0.01223 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001367 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.38% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7700505512 0.0012600572 0.0003452420 C 6.0 0.7698613008 -0.0021791374 -0.0011952966 H 1.0 -1.1515048923 0.6282867573 0.8004088003 H 1.0 -1.1591592241 0.3694252103 -0.9439947002 H 1.0 -1.1555979560 -1.0019237414 0.1572906717 H 1.0 1.1599144340 -0.8535844132 -0.5504406165 H 1.0 1.1569933489 -0.0337401026 1.0124397869 H 1.0 1.1516076625 0.9024796987 -0.4655824183 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9100204 1.5399165 2 STRETCH 3 1 2.0516992 1.0857125 3 BEND 3 1 2 1.9319632 110.6933384 4 STRETCH 4 1 2.0516622 1.0856929 5 BEND 4 1 2 1.9372242 110.9947710 6 TORSION 4 1 2 3 2.1064858 120.6927479 7 STRETCH 5 1 2.0524691 1.0861199 8 BEND 5 1 2 1.9316334 110.6744407 9 TORSION 5 1 2 3 -2.0804176 -119.1991468 10 STRETCH 6 2 2.0516394 1.0856808 11 BEND 6 2 1 1.9407015 111.1940043 12 TORSION 6 2 1 3 2.8081714 160.8963674 13 STRETCH 7 2 2.0513092 1.0855061 14 BEND 7 2 1 1.9345311 110.8404649 15 TORSION 7 2 1 3 0.6945697 39.7959120 16 STRETCH 8 2 2.0525882 1.0861829 17 BEND 8 2 1 1.9283923 110.4887424 18 TORSION 8 2 1 3 -1.3800286 -79.0698158 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5399165 H 1 1.0857125 2 110.6933384 H 1 1.0856929 2 110.9947710 3 120.6927479 0 H 1 1.0861199 2 110.6744407 3 -119.1991468 0 H 2 1.0856808 1 111.1940043 3 160.8963674 0 H 2 1.0855061 1 110.8404649 3 39.7959120 0 H 2 1.0861829 1 110.4887424 3 -79.0698158 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5399165 * 1.0857125 * 1.0856929 * 2 C 1.5399165 * 0.0000000 2.1752481 * 2.1790091 * 3 H 1.0857125 * 2.1752481 * 0.0000000 1.7635225 * 4 H 1.0856929 * 2.1790091 * 1.7635225 * 0.0000000 5 H 1.0861199 * 2.1753162 * 1.7524851 * 1.7588178 * 6 H 2.1814878 * 1.0856808 * 3.0599666 2.6511771 * 7 H 2.1769379 * 1.0855061 * 2.4108921 * 3.0585521 8 H 2.1730292 * 1.0861829 * 2.6423934 * 2.4192290 * H H H H 1 C 1.0861199 * 2.1814878 * 2.1769379 * 2.1730292 * 2 C 2.1753162 * 1.0856808 * 1.0855061 * 1.0861829 * 3 H 1.7524851 * 3.0599666 2.4108921 * 2.6423934 * 4 H 1.7588178 * 2.6511771 * 3.0585521 2.4192290 * 5 H 0.0000000 2.4257959 * 2.6489126 * 3.0558012 6 H 2.4257959 * 0.0000000 1.7648650 * 1.7581328 * 7 H 2.6489126 * 1.7648650 * 0.0000000 1.7495960 * 8 H 3.0558012 1.7581328 * 1.7495960 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.35% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07978088E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9086 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.19% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305057389 -78.305057389 0.001074660 0.000605565 0.000000000 1.000000000 2 1 0 -78.305061660 -0.000004271 0.000500818 0.000198994 0.000000000 1.000000000 3 2 0 -78.305062133 -0.000000473 0.000011685 0.000006445 0.000000000 1.000000000 4 3 0 -78.305062134 -0.000000001 0.000004591 0.000001496 0.000000000 1.000000000 5 4 0 -78.305062134 0.000000000 0.000000369 0.000000164 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3050621337 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.07% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.02% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 234.44%, TOTAL = 93.32% NSERCH= 5 ENERGY= -78.3050621 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002571 0.0028527 -0.0017663 2 C 6.0 -0.0001738 -0.0042576 0.0005029 3 H 1.0 0.0002157 -0.0020144 0.0014947 4 H 1.0 0.0001654 0.0003789 0.0000526 5 H 1.0 0.0000564 -0.0000380 -0.0001586 6 H 1.0 0.0000768 -0.0000594 0.0000288 7 H 1.0 -0.0000127 0.0031063 -0.0002591 8 H 1.0 -0.0000708 0.0000315 0.0001051 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5399165 -0.0001782 2 STRETCH 3 1 1.0857125 -0.0001378 3 BEND 3 1 2 110.6933384 -0.0003730 4 STRETCH 4 1 1.0856929 0.0000235 5 BEND 4 1 2 110.9947710 -0.0003801 6 TORSION 4 1 2 3 120.6927479 -0.0007137 7 STRETCH 5 1 1.0861199 -0.0000079 8 BEND 5 1 2 110.6744407 -0.0001182 9 TORSION 5 1 2 3 -119.1991468 -0.0003120 10 STRETCH 6 2 1.0856808 0.0000596 11 BEND 6 2 1 111.1940043 0.0001218 12 TORSION 6 2 1 3 160.8963674 -0.0001079 13 STRETCH 7 2 1.0855061 -0.0003368 14 BEND 7 2 1 110.8404649 0.0002204 15 TORSION 7 2 1 3 39.7959120 -0.0059374 16 STRETCH 8 2 1.0861829 -0.0000436 17 BEND 8 2 1 110.4887424 -0.0001220 18 TORSION 8 2 1 3 -79.0698158 0.0002073 MAXIMUM GRADIENT = 0.0007137 RMS GRADIENT = 0.0002590 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000216219 PREDICTED ENERGY CHANGE WAS -0.0000200549 RATIO= 1.078 GDIIS STEP HAS LENGTH = 0.005249 RADIUS OF STEP TAKEN= 0.00525 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000248 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.29% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7699999488 0.0015362090 0.0003648041 C 6.0 0.7701312276 -0.0021391989 -0.0012397925 H 1.0 -1.1535706736 0.6273534148 0.8005801168 H 1.0 -1.1603552321 0.3670387118 -0.9444493921 H 1.0 -1.1559198294 -1.0014666282 0.1580435725 H 1.0 1.1592543475 -0.8531993377 -0.5515681801 H 1.0 1.1563727302 -0.0348677665 1.0132010530 H 1.0 1.1526555433 0.9023213814 -0.4653887632 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9104360 1.5401364 2 STRETCH 3 1 2.0520009 1.0858721 3 BEND 3 1 2 1.9341163 110.8166996 4 STRETCH 4 1 2.0515875 1.0856533 5 BEND 4 1 2 1.9384785 111.0666344 6 TORSION 4 1 2 3 2.1102377 120.9077139 7 STRETCH 5 1 2.0526040 1.0861913 8 BEND 5 1 2 1.9318315 110.6857896 9 TORSION 5 1 2 3 -2.0786331 -119.0969021 10 STRETCH 6 2 2.0515338 1.0856249 11 BEND 6 2 1 1.9399541 111.1511837 12 TORSION 6 2 1 3 2.8082044 160.8982614 13 STRETCH 7 2 2.0521972 1.0859760 14 BEND 7 2 1 1.9334542 110.7787671 15 TORSION 7 2 1 3 0.6945697 39.7959120 16 STRETCH 8 2 2.0526010 1.0861897 17 BEND 8 2 1 1.9290376 110.5257116 18 TORSION 8 2 1 3 -1.3809366 -79.1218400 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5401364 H 1 1.0858721 2 110.8166996 H 1 1.0856533 2 111.0666344 3 120.9077139 0 H 1 1.0861913 2 110.6857896 3 -119.0969021 0 H 2 1.0856249 1 111.1511837 3 160.8982614 0 H 2 1.0859760 1 110.7787671 3 39.7959120 0 H 2 1.0861897 1 110.5257116 3 -79.1218400 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5401364 * 1.0858721 * 1.0856533 * 2 C 1.5401364 * 0.0000000 2.1771094 * 2.1800722 * 3 H 1.0858721 * 2.1771094 * 0.0000000 1.7643519 * 4 H 1.0856533 * 2.1800722 * 1.7643519 * 0.0000000 5 H 1.0861913 * 2.1757066 * 1.7509750 * 1.7573609 * 6 H 2.1811064 * 1.0856249 * 3.0609641 2.6502689 * 7 H 2.1767118 * 1.0859760 * 2.4123812 * 3.0596001 8 H 2.1736937 * 1.0861897 * 2.6451775 * 2.4219920 * H H H H 1 C 1.0861913 * 2.1811064 * 2.1767118 * 2.1736937 * 2 C 2.1757066 * 1.0856249 * 1.0859760 * 1.0861897 * 3 H 1.7509750 * 3.0609641 2.4123812 * 2.6451775 * 4 H 1.7573609 * 2.6502689 * 3.0596001 2.4219920 * 5 H 0.0000000 2.4260180 * 2.6480756 * 3.0565662 6 H 2.4260180 * 0.0000000 1.7658362 * 1.7576471 * 7 H 2.6480756 * 1.7658362 * 0.0000000 1.7505899 * 8 H 3.0565662 1.7576471 * 1.7505899 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.26% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07949381E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.11% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305064238 -78.305064238 0.000509388 0.000193575 0.000000000 1.000000000 2 1 0 -78.305064892 -0.000000654 0.000225572 0.000066155 0.000000000 1.000000000 3 2 0 -78.305064960 -0.000000068 0.000010254 0.000005216 0.000000000 1.000000000 4 3 0 -78.305064960 0.000000000 0.000004293 0.000001127 0.000000000 1.000000000 5 4 0 -78.305064960 0.000000000 0.000000218 0.000000113 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3050649600 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 383.52%, TOTAL = 93.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.43% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.25% NSERCH= 6 ENERGY= -78.3050650 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001800 0.0033257 -0.0018701 2 C 6.0 0.0001350 -0.0042975 0.0001192 3 H 1.0 -0.0001024 -0.0022420 0.0017158 4 H 1.0 0.0000224 0.0000585 0.0000401 5 H 1.0 -0.0002009 0.0000755 -0.0001467 6 H 1.0 0.0000101 0.0000502 -0.0000746 7 H 1.0 -0.0000275 0.0030784 0.0002257 8 H 1.0 -0.0000166 -0.0000488 -0.0000093 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5401364 0.0001035 2 STRETCH 3 1 1.0858721 0.0000085 3 BEND 3 1 2 110.8166996 0.0002103 4 STRETCH 4 1 1.0856533 -0.0000232 5 BEND 4 1 2 111.0666344 -0.0000305 6 TORSION 4 1 2 3 120.9077139 -0.0001322 7 STRETCH 5 1 1.0861913 -0.0000196 8 BEND 5 1 2 110.6857896 0.0004561 9 TORSION 5 1 2 3 -119.0969021 -0.0002565 10 STRETCH 6 2 1.0856249 0.0000021 11 BEND 6 2 1 111.1511837 0.0000204 12 TORSION 6 2 1 3 160.8982614 0.0001721 13 STRETCH 7 2 1.0859760 0.0001083 14 BEND 7 2 1 110.7787671 -0.0001613 15 TORSION 7 2 1 3 39.7959120 -0.0059171 16 STRETCH 8 2 1.0861897 -0.0000425 17 BEND 8 2 1 110.5257116 -0.0000036 18 TORSION 8 2 1 3 -79.1218400 -0.0000587 MAXIMUM GRADIENT = 0.0004561 RMS GRADIENT = 0.0001530 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000028263 PREDICTED ENERGY CHANGE WAS -0.0000029268 RATIO= 0.966 GDIIS STEP HAS LENGTH = 0.003658 RADIUS OF STEP TAKEN= 0.00366 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000119 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.22% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7700079908 0.0017508502 0.0002450311 C 6.0 0.7700319108 -0.0021124318 -0.0012302978 H 1.0 -1.1536555324 0.6269219780 0.8009663033 H 1.0 -1.1608509862 0.3662548338 -0.9447761641 H 1.0 -1.1538962207 -1.0019398648 0.1588116589 H 1.0 1.1585563561 -0.8534942844 -0.5514239476 H 1.0 1.1563275323 -0.0357641321 1.0131615697 H 1.0 1.1532340386 0.9023268373 -0.4650079493 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9102641 1.5400455 2 STRETCH 3 1 2.0520537 1.0859001 3 BEND 3 1 2 1.9341901 110.8209321 4 STRETCH 4 1 2.0516252 1.0856733 5 BEND 4 1 2 1.9390724 111.1006641 6 TORSION 4 1 2 3 2.1121294 121.0161015 7 STRETCH 5 1 2.0526885 1.0862360 8 BEND 5 1 2 1.9296830 110.5626942 9 TORSION 5 1 2 3 -2.0769837 -119.0023978 10 STRETCH 6 2 2.0514762 1.0855945 11 BEND 6 2 1 1.9394314 111.1212331 12 TORSION 6 2 1 3 2.8071079 160.8354355 13 STRETCH 7 2 2.0522005 1.0859777 14 BEND 7 2 1 1.9335969 110.7869427 15 TORSION 7 2 1 3 0.6945697 39.7959120 16 STRETCH 8 2 2.0527193 1.0862523 17 BEND 8 2 1 1.9295351 110.5542184 18 TORSION 8 2 1 3 -1.3814918 -79.1536521 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5400455 H 1 1.0859001 2 110.8209321 H 1 1.0856733 2 111.1006641 3 121.0161015 0 H 1 1.0862360 2 110.5626942 3 -119.0023978 0 H 2 1.0855945 1 111.1212331 3 160.8354355 0 H 2 1.0859777 1 110.7869427 3 39.7959120 0 H 2 1.0862523 1 110.5542184 3 -79.1536521 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5400455 * 1.0859001 * 1.0856733 * 2 C 1.5400455 * 0.0000000 2.1771029 * 2.1804316 * 3 H 1.0859001 * 2.1771029 * 0.0000000 1.7651107 * 4 H 1.0856733 * 2.1804316 * 1.7651107 * 0.0000000 5 H 1.0862360 * 2.1741131 * 1.7508722 * 1.7578143 * 6 H 2.1806291 * 1.0855945 * 3.0605417 2.6499367 * 7 H 2.1767351 * 1.0859777 * 2.4125094 * 3.0601398 8 H 2.1740187 * 1.0862523 * 2.6458039 * 2.4233325 * H H H H 1 C 1.0862360 * 2.1806291 * 2.1767351 * 2.1740187 * 2 C 2.1741131 * 1.0855945 * 1.0859777 * 1.0862523 * 3 H 1.7508722 * 3.0605417 2.4125094 * 2.6458039 * 4 H 1.7578143 * 2.6499367 * 3.0601398 2.4233325 * 5 H 0.0000000 2.4236146 * 2.6458539 * 3.0558522 6 H 2.4236146 * 0.0000000 1.7653938 * 1.7579545 * 7 H 2.6458539 * 1.7653938 * 0.0000000 1.7507168 * 8 H 3.0558522 1.7579545 * 1.7507168 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 2.9 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.20% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07953897E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9086 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 302.77%, TOTAL = 93.54% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305065593 -78.305065593 0.000441377 0.000215445 0.000000000 1.000000000 2 1 0 -78.305065968 -0.000000375 0.000210460 0.000073813 0.000000000 1.000000000 3 2 0 -78.305066011 -0.000000043 0.000006062 0.000004327 0.000000000 1.000000000 4 3 0 -78.305066011 0.000000000 0.000002337 0.000000958 0.000000000 1.000000000 5 4 0 -78.305066011 0.000000000 0.000000142 0.000000074 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3050660110 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.37% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.19% NSERCH= 7 ENERGY= -78.3050660 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000530 0.0036453 -0.0021056 2 C 6.0 0.0000049 -0.0043886 0.0001598 3 H 1.0 -0.0000695 -0.0023089 0.0018292 4 H 1.0 0.0000239 0.0000315 -0.0000277 5 H 1.0 0.0000063 -0.0000187 -0.0000589 6 H 1.0 -0.0000324 0.0000119 0.0000149 7 H 1.0 0.0000238 0.0030087 0.0002045 8 H 1.0 -0.0000099 0.0000189 -0.0000162 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5400455 -0.0000106 2 STRETCH 3 1 1.0859001 0.0000441 3 BEND 3 1 2 110.8209321 0.0001094 4 STRETCH 4 1 1.0856733 0.0000261 5 BEND 4 1 2 111.1006641 -0.0000731 6 TORSION 4 1 2 3 121.0161015 -0.0000375 7 STRETCH 5 1 1.0862360 0.0000064 8 BEND 5 1 2 110.5626942 -0.0000189 9 TORSION 5 1 2 3 -119.0023978 -0.0001174 10 STRETCH 6 2 1.0855945 -0.0000285 11 BEND 6 2 1 111.1212331 -0.0000489 12 TORSION 6 2 1 3 160.8354355 -0.0000115 13 STRETCH 7 2 1.0859777 0.0001062 14 BEND 7 2 1 110.7869427 -0.0000476 15 TORSION 7 2 1 3 39.7959120 -0.0057822 16 STRETCH 8 2 1.0862523 0.0000191 17 BEND 8 2 1 110.5542184 -0.0000364 18 TORSION 8 2 1 3 -79.1536521 -0.0000112 MAXIMUM GRADIENT = 0.0001174 RMS GRADIENT = 0.0000549 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000010510 PREDICTED ENERGY CHANGE WAS -0.0000009244 RATIO= 1.137 GDIIS STEP HAS LENGTH = 0.001418 RADIUS OF STEP TAKEN= 0.00142 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000015 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.16% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7700351996 0.0017817381 0.0001485401 C 6.0 0.7700158045 -0.0021134548 -0.0011884143 H 1.0 -1.1532687132 0.6268313578 0.8010516563 H 1.0 -1.1612969803 0.3659193855 -0.9447824393 H 1.0 -1.1538143973 -1.0018361935 0.1594284695 H 1.0 1.1588124807 -0.8532697093 -0.5516414024 H 1.0 1.1562724286 -0.0360006728 1.0130159918 H 1.0 1.1535261147 0.9023056046 -0.4646906024 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9102850 1.5400565 2 STRETCH 3 1 2.0518987 1.0858180 3 BEND 3 1 2 1.9337527 110.7958680 4 STRETCH 4 1 2.0515295 1.0856227 5 BEND 4 1 2 1.9395944 111.1305718 6 TORSION 4 1 2 3 2.1126624 121.0466395 7 STRETCH 5 1 2.0526858 1.0862346 8 BEND 5 1 2 1.9295427 110.5546526 9 TORSION 5 1 2 3 -2.0760163 -118.9469745 10 STRETCH 6 2 2.0515745 1.0856465 11 BEND 6 2 1 1.9396500 111.1337560 12 TORSION 6 2 1 3 2.8072464 160.8433714 13 STRETCH 7 2 2.0518572 1.0857961 14 BEND 7 2 1 1.9337132 110.7936079 15 TORSION 7 2 1 3 0.6945697 39.7959120 16 STRETCH 8 2 2.0526708 1.0862266 17 BEND 8 2 1 1.9297874 110.5686748 18 TORSION 8 2 1 3 -1.3815168 -79.1550842 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5400565 H 1 1.0858180 2 110.7958680 H 1 1.0856227 2 111.1305718 3 121.0466395 0 H 1 1.0862346 2 110.5546526 3 -118.9469745 0 H 2 1.0856465 1 111.1337560 3 160.8433714 0 H 2 1.0857961 1 110.7936079 3 39.7959120 0 H 2 1.0862266 1 110.5686748 3 -79.1550842 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5400565 * 1.0858180 * 1.0856227 * 2 C 1.5400565 * 0.0000000 2.1767370 * 2.1807767 * 3 H 1.0858180 * 2.1767370 * 0.0000000 1.7652411 * 4 H 1.0856227 * 2.1807767 * 1.7652411 * 0.0000000 5 H 1.0862346 * 2.1740207 * 1.7504967 * 1.7578660 * 6 H 2.1808344 * 1.0856465 * 3.0604243 2.6502622 * 7 H 2.1766922 * 1.0857961 * 2.4121060 * 3.0603337 8 H 2.1741911 * 1.0862266 * 2.6456175 * 2.4241708 * H H H H 1 C 1.0862346 * 2.1808344 * 2.1766922 * 2.1741911 * 2 C 2.1740207 * 1.0856465 * 1.0857961 * 1.0862266 * 3 H 1.7504967 * 3.0604243 2.4121060 * 2.6456175 * 4 H 1.7578660 * 2.6502622 * 3.0603337 2.4241708 * 5 H 0.0000000 2.4240329 * 2.6453641 * 3.0559942 6 H 2.4240329 * 0.0000000 1.7652444 * 1.7577352 * 7 H 2.6453641 * 1.7652444 * 0.0000000 1.7504408 * 8 H 3.0559942 1.7577352 * 1.7504408 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.14% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07957824E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9086 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 306.87%, TOTAL = 93.48% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305066073 -78.305066073 0.000175051 0.000068581 0.000000000 1.000000000 2 1 0 -78.305066134 -0.000000061 0.000079253 0.000022157 0.000000000 1.000000000 3 2 0 -78.305066140 -0.000000007 0.000002758 0.000000943 0.000000000 1.000000000 4 3 0 -78.305066140 0.000000000 0.000001038 0.000000261 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3050661404 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.38% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.33% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.15% NSERCH= 8 ENERGY= -78.3050661 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000242 0.0037535 -0.0022520 2 C 6.0 -0.0000220 -0.0043462 0.0004135 3 H 1.0 -0.0000069 -0.0024044 0.0018236 4 H 1.0 0.0000063 -0.0000013 0.0000038 5 H 1.0 0.0000030 0.0000005 -0.0000038 6 H 1.0 0.0000179 0.0000030 -0.0000196 7 H 1.0 -0.0000004 0.0030225 0.0000396 8 H 1.0 0.0000262 -0.0000277 -0.0000051 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5400565 0.0000248 2 STRETCH 3 1 1.0858180 -0.0000366 3 BEND 3 1 2 110.7958680 0.0000337 4 STRETCH 4 1 1.0856227 -0.0000060 5 BEND 4 1 2 111.1305718 -0.0000090 6 TORSION 4 1 2 3 121.0466395 -0.0000003 7 STRETCH 5 1 1.0862346 -0.0000021 8 BEND 5 1 2 110.5546526 -0.0000050 9 TORSION 5 1 2 3 -118.9469745 -0.0000071 10 STRETCH 6 2 1.0856465 0.0000140 11 BEND 6 2 1 111.1337560 0.0000284 12 TORSION 6 2 1 3 160.8433714 0.0000346 13 STRETCH 7 2 1.0857961 -0.0000575 14 BEND 7 2 1 110.7936079 0.0000271 15 TORSION 7 2 1 3 39.7959120 -0.0057972 16 STRETCH 8 2 1.0862266 -0.0000116 17 BEND 8 2 1 110.5686748 0.0000665 18 TORSION 8 2 1 3 -79.1550842 -0.0000328 MAXIMUM GRADIENT = 0.0000665 RMS GRADIENT = 0.0000290 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7700351996 0.0017817381 0.0001485401 C 6.0 0.7700158045 -0.0021134548 -0.0011884143 H 1.0 -1.1532687132 0.6268313578 0.8010516563 H 1.0 -1.1612969803 0.3659193855 -0.9447824393 H 1.0 -1.1538143973 -1.0018361935 0.1594284695 H 1.0 1.1588124807 -0.8532697093 -0.5516414024 H 1.0 1.1562724286 -0.0360006728 1.0130159918 H 1.0 1.1535261147 0.9023056046 -0.4646906024 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9102850 1.5400565 2 STRETCH 3 1 2.0518987 1.0858180 3 BEND 3 1 2 1.9337527 110.7958680 4 STRETCH 4 1 2.0515295 1.0856227 5 BEND 4 1 2 1.9395944 111.1305718 6 TORSION 4 1 2 3 2.1126624 121.0466395 7 STRETCH 5 1 2.0526858 1.0862346 8 BEND 5 1 2 1.9295427 110.5546526 9 TORSION 5 1 2 3 -2.0760163 -118.9469745 10 STRETCH 6 2 2.0515745 1.0856465 11 BEND 6 2 1 1.9396500 111.1337560 12 TORSION 6 2 1 3 2.8072464 160.8433714 13 STRETCH 7 2 2.0518572 1.0857961 14 BEND 7 2 1 1.9337132 110.7936079 15 TORSION 7 2 1 3 0.6945697 39.7959120 16 STRETCH 8 2 2.0526708 1.0862266 17 BEND 8 2 1 1.9297874 110.5686748 18 TORSION 8 2 1 3 -1.3815168 -79.1550842 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5400565 H 1 1.0858180 2 110.7958680 H 1 1.0856227 2 111.1305718 3 121.0466395 0 H 1 1.0862346 2 110.5546526 3 -118.9469745 0 H 2 1.0856465 1 111.1337560 3 160.8433714 0 H 2 1.0857961 1 110.7936079 3 39.7959120 0 H 2 1.0862266 1 110.5686748 3 -79.1550842 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5400565 * 1.0858180 * 1.0856227 * 2 C 1.5400565 * 0.0000000 2.1767370 * 2.1807767 * 3 H 1.0858180 * 2.1767370 * 0.0000000 1.7652411 * 4 H 1.0856227 * 2.1807767 * 1.7652411 * 0.0000000 5 H 1.0862346 * 2.1740207 * 1.7504967 * 1.7578660 * 6 H 2.1808344 * 1.0856465 * 3.0604243 2.6502622 * 7 H 2.1766922 * 1.0857961 * 2.4121060 * 3.0603337 8 H 2.1741911 * 1.0862266 * 2.6456175 * 2.4241708 * H H H H 1 C 1.0862346 * 2.1808344 * 2.1766922 * 2.1741911 * 2 C 2.1740207 * 1.0856465 * 1.0857961 * 1.0862266 * 3 H 1.7504967 * 3.0604243 2.4121060 * 2.6456175 * 4 H 1.7578660 * 2.6502622 * 3.0603337 2.4241708 * 5 H 0.0000000 2.4240329 * 2.6453641 * 3.0559942 6 H 2.4240329 * 0.0000000 1.7652444 * 1.7577352 * 7 H 2.6453641 * 1.7652444 * 0.0000000 1.7504408 * 8 H 3.0559942 1.7577352 * 1.7504408 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2443471735 ELECTRONIC ENERGY = -120.5494133139 TOTAL ENERGY = -78.3050661404 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0352 -11.0349 -0.9803 -0.8125 -0.5727 A A A A A 1 C 1 S -0.709927 0.692797 0.165485 0.145588 -0.000337 2 C 1 S -0.030984 0.022382 -0.454781 -0.437423 0.001260 3 C 1 X -0.002597 -0.003346 -0.057775 0.148164 -0.001370 4 C 1 Y 0.000050 -0.000035 0.000811 0.001131 -0.120370 5 C 1 Z -0.000036 0.000039 -0.000693 -0.001184 -0.381740 6 C 2 S 0.692075 0.710631 0.165483 -0.145588 -0.000331 7 C 2 S 0.030405 0.023163 -0.454775 0.437422 0.001244 8 C 2 X -0.002680 0.003280 0.057765 0.148195 0.000088 9 C 2 Y 0.000063 0.000049 -0.001117 0.001468 -0.125428 10 C 2 Z 0.000008 0.000001 -0.000264 -0.000160 -0.380063 11 H 3 S 0.005084 -0.004848 -0.112038 -0.168927 -0.292328 12 H 4 S 0.005076 -0.004844 -0.111778 -0.168979 0.243661 13 H 5 S 0.005081 -0.004858 -0.111954 -0.169107 0.048744 14 H 6 S -0.004951 -0.004972 -0.111772 0.168975 0.242542 15 H 7 S -0.004959 -0.004976 -0.112043 0.168931 -0.292907 16 H 8 S -0.004956 -0.004986 -0.111948 0.169126 0.050440 6 7 8 9 10 -0.5707 -0.4715 -0.4611 -0.4587 0.6488 A A A A A 1 C 1 S 0.000699 0.021813 -0.000083 -0.001345 -0.008086 2 C 1 S -0.002364 -0.092194 0.000244 0.005581 0.047504 3 C 1 X 0.000951 -0.540142 -0.001785 0.019269 0.043195 4 C 1 Y -0.379948 0.013837 -0.133406 0.387822 0.669243 5 C 1 Z 0.128397 -0.002206 -0.384493 -0.124306 -0.257815 6 C 2 S -0.000698 0.021828 0.000111 -0.001354 0.008127 7 C 2 S 0.002362 -0.092254 -0.000369 0.005618 -0.047757 8 C 2 X 0.000817 0.540136 0.000245 -0.019285 0.043275 9 C 2 Y -0.383297 -0.013312 0.116658 -0.387307 0.694905 10 C 2 Z 0.117866 0.004184 0.389952 0.126065 -0.176779 11 H 3 S -0.105702 0.149119 -0.365578 0.135000 -0.235046 12 H 4 S -0.202922 0.152930 0.298341 0.239163 -0.477557 13 H 5 S 0.308628 0.129774 0.067030 -0.390611 0.695375 14 H 6 S 0.204179 0.153406 -0.296907 0.240734 0.484572 15 H 7 S 0.104030 0.148582 0.366470 0.133202 0.226278 16 H 8 S -0.308288 0.129814 -0.068794 -0.390345 -0.693200 11 12 13 14 15 0.6508 0.6854 0.7367 0.7831 0.7927 A A A A A 1 C 1 S -0.000230 0.096221 0.149618 0.178195 -0.004692 2 C 1 S 0.001520 -0.552928 -0.969044 -1.136686 0.030435 3 C 1 X -0.003538 -0.981427 0.441263 0.200388 -0.012300 4 C 1 Y -0.282318 0.035949 -0.023321 0.039693 -0.788145 5 C 1 Z -0.663315 -0.005997 0.005787 0.054916 0.321174 6 C 2 S -0.000237 -0.096369 0.149386 -0.178302 -0.004985 7 C 2 S 0.001535 0.553869 -0.967619 1.137396 0.032337 8 C 2 X 0.000907 -0.981005 -0.442123 0.200575 0.013406 9 C 2 Y -0.153346 0.034126 0.022565 -0.001749 0.826855 10 C 2 Z -0.704645 -0.012752 -0.007765 -0.067969 -0.201214 11 H 3 S 0.684064 -0.080088 0.528621 0.486153 0.165626 12 H 4 S -0.522917 -0.086204 0.537976 0.574345 0.469485 13 H 5 S -0.163143 -0.029234 0.498988 0.566711 -0.686587 14 H 6 S -0.516537 0.086425 0.537454 -0.575426 0.470399 15 H 7 S 0.687025 0.078991 0.528292 -0.486900 0.161812 16 H 8 S -0.172231 0.028623 0.498776 -0.566027 -0.686865 16 0.7979 A 1 C 1 S 0.014652 2 C 1 S -0.093622 3 C 1 X 0.007671 4 C 1 Y -0.293876 5 C 1 Z -0.800048 6 C 2 S -0.014627 7 C 2 S 0.093474 8 C 2 X 0.010305 9 C 2 Y 0.230164 10 C 2 Z 0.820598 11 H 3 S 0.702266 12 H 4 S -0.467431 13 H 5 S -0.105687 14 H 6 S 0.465522 15 H 7 S -0.703046 16 H 8 S 0.108641 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.3038619457 TWO ELECTRON ENERGY = 67.7544486318 NUCLEAR REPULSION ENERGY = 42.2443471735 ------------------ TOTAL ENERGY = -78.3050661404 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7544486318 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.9776554580 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2443471735 ------------------ TOTAL POTENTIAL ENERGY = -155.9788596527 TOTAL KINETIC ENERGY = 77.6737935123 VIRIAL RATIO (V/T) = 2.0081272280 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.026873 0.976102 0.720873 0.577693 0.559724 2 0.975886 1.027089 0.720858 0.577730 0.559608 3 -0.000473 -0.000519 0.093229 0.140568 0.255910 4 -0.000473 -0.000518 0.092657 0.140615 0.177291 5 -0.000472 -0.000520 0.093254 0.141084 0.007187 6 -0.000447 -0.000544 0.092649 0.140614 0.175669 7 -0.000448 -0.000544 0.093237 0.140576 0.256918 8 -0.000446 -0.000545 0.093243 0.141121 0.007694 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.560620 0.835411 0.458802 0.459250 2 0.560502 0.835395 0.458912 0.459372 3 0.032944 0.058476 0.318101 0.043202 4 0.122861 0.061340 0.212419 0.134977 5 0.283707 0.044784 0.010575 0.362433 6 0.124385 0.061712 0.210380 0.136762 7 0.031903 0.058071 0.319670 0.042058 8 0.283079 0.044811 0.011141 0.361945 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18159 1.01105 3 C 1 X 0.96388 1.00012 4 C 1 Y 1.01978 1.04493 5 C 1 Z 1.01809 1.04289 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18159 1.01105 8 C 2 X 0.96388 1.00011 9 C 2 Y 1.01899 1.04397 10 C 2 Z 1.01888 1.04386 11 H 3 S 0.94144 0.97179 12 H 4 S 0.94117 0.97160 13 H 5 S 0.94203 0.97228 14 H 6 S 0.94118 0.97161 15 H 7 S 0.94144 0.97179 16 H 8 S 0.94204 0.97229 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7199702 2 0.3615223 4.7199894 3 0.3850752 -0.0203648 0.6237510 4 0.3854382 -0.0202431 -0.0216922 0.6224781 5 0.3844642 -0.0205232 -0.0225297 -0.0221326 0.6254385 6 -0.0202401 0.3854320 0.0017800 -0.0004413 -0.0040204 7 -0.0203685 0.3850776 -0.0041024 0.0017803 -0.0004785 8 -0.0205139 0.3844616 -0.0004781 -0.0040187 0.0018145 6 7 8 6 0.6225019 7 -0.0216904 0.6237548 8 -0.0221421 -0.0225324 0.6254493 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.175348 -0.175348 6.084316 -0.084316 2 C 6.175352 -0.175352 6.084321 -0.084321 3 H 0.941439 0.058561 0.971791 0.028209 4 H 0.941169 0.058831 0.971600 0.028400 5 H 0.942033 0.057967 0.972283 0.027717 6 H 0.941179 0.058821 0.971608 0.028392 7 H 0.941440 0.058560 0.971793 0.028207 8 H 0.942040 0.057960 0.972290 0.027710 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.540 1.008 1 3 1.086 0.984 1 4 1.086 0.984 1 5 1.086 0.985 2 6 1.086 0.984 2 7 1.086 0.984 2 8 1.086 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000007 0.001183 0.003701 0.003885 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 642.84%, TOTAL = 93.57% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.56% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3050661404 -2.415355432E-05 3.753543681E-03-2.252018465E-03-2.197372130E-05-4.346153390E-03 4.134637288E-04-6.878302739E-06-2.404381284E-03 1.823572475E-03 6.291670376E-06 -1.325259456E-06 3.829127149E-06 2.992284223E-06 4.730541854E-07-3.795221194E-06 1.793113714E-05 2.984737321E-06-1.957517607E-05-3.934521252E-07 3.022523816E-03 3.959474982E-05 2.618393858E-05-2.766535446E-05-5.071218172E-06 -7.161604652E-06 1.183339812E-03 3.700599264E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.54% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -20.21083 COORD 2= 0.00000 HAS ENERGY VALUE -78.3050661404 C -0.7700351996 0.0017817381 0.0001485401 C 0.7700158045 -0.0021134548 -0.0011884143 H -1.1532687132 0.6268313578 0.8010516563 H -1.1612969803 0.3659193855 -0.9447824393 H -1.1538143973 -1.0018361935 0.1594284695 H 1.1588124807 -0.8532697093 -0.5516414024 H 1.1562724286 -0.0360006728 1.0130159918 H 1.1535261147 0.9023056046 -0.4646906024 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01319256 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00008460 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.7479981 42.8571360 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7658899164 0.0004984188 0.0000021326 C 6.0 0.7655941585 -0.0211663907 -0.0022761238 H 1.0 -1.1534099864 0.7446120772 0.7334743166 H 1.0 -1.1627234143 0.2716745154 -1.0054368222 H 1.0 -1.1789003713 -0.9976730885 0.2736336653 H 1.0 1.1531100849 -0.7656076971 -0.7354179476 H 1.0 1.1668406125 0.0160791618 1.0367305384 H 1.0 1.1786046134 0.9770051167 -0.2759076565 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.7479981 42.8571360 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 42.8571360 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.48% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04872127E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.34% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.284388483 -78.284388483 0.040881200 0.025756570 0.000000000 1.000000000 2 1 0 -78.290057243 -0.005668760 0.021512138 0.009162281 0.000000000 1.000000000 3 2 0 -78.290807674 -0.000750431 0.000972836 0.000535484 0.000000000 1.000000000 4 3 0 -78.290810166 -0.000002492 0.000225094 0.000131442 0.000000000 1.000000000 5 4 0 -78.290810319 -0.000000153 0.000039889 0.000014615 0.000000000 1.000000000 6 5 0 -78.290810322 -0.000000003 0.000008466 0.000002766 0.000000000 1.000000000 7 6 0 -78.290810322 0.000000000 0.000001293 0.000000604 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2908103218 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.0 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.19% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 583.13%, TOTAL = 93.60% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.42% NSERCH= 0 ENERGY= -78.2908103 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0290204 -0.0004972 -0.0002205 2 C 6.0 -0.0295065 -0.0494419 -0.0065425 3 H 1.0 -0.0083628 0.0157124 0.0157283 4 H 1.0 -0.0083091 0.0063485 -0.0209132 5 H 1.0 -0.0085790 -0.0207949 0.0054607 6 H 1.0 -0.0001612 -0.0093540 -0.0311898 7 H 1.0 0.0077718 0.0401409 0.0190300 8 H 1.0 0.0181265 0.0178862 0.0186471 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0037581 2 STRETCH 3 1 1.1143870 0.0237519 3 BEND 3 1 2 110.9854990 0.0002286 4 STRETCH 4 1 1.1144150 0.0233717 5 BEND 4 1 2 110.9869450 -0.0000085 6 TORSION 4 1 2 3 119.9932530 -0.0013443 7 STRETCH 5 1 1.1143600 0.0231472 8 BEND 5 1 2 110.9948120 -0.0000026 9 TORSION 5 1 2 3 -120.0061940 -0.0004547 10 STRETCH 6 2 1.1143870 0.0267120 11 BEND 6 2 1 110.9854990 -0.0215375 12 TORSION 6 2 1 3 179.9743770 0.0305993 13 STRETCH 7 2 1.1144150 0.0218821 14 BEND 7 2 1 110.9869450 -0.0014939 15 TORSION 7 2 1 3 42.8571360 -0.0775232 16 STRETCH 8 2 1.1143600 0.0181606 17 BEND 8 2 1 110.9948120 0.0255722 18 TORSION 8 2 1 3 -59.9938060 0.0447861 MAXIMUM GRADIENT = 0.0447861 RMS GRADIENT = 0.0200647 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.314427 TRIM/QA LAMBDA FOR NON-TS MODES = -0.01258819 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00710378 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001707 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.38% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7680221559 0.0062025087 0.0006870609 C 6.0 0.7686145494 -0.0218052192 0.0006578956 H 1.0 -1.1405711323 0.6916395716 0.7442555260 H 1.0 -1.1487625071 0.3131171675 -0.9603915714 H 1.0 -1.1723429013 -0.9698459504 0.2182251581 H 1.0 1.2296437715 -0.7577606674 -0.6298238000 H 1.0 1.1618576181 -0.0373221567 1.0070943565 H 1.0 1.0631216221 0.9459509203 -0.3953737669 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9043048 1.5368919 2 STRETCH 3 1 2.0366223 1.0777341 3 BEND 3 1 2 1.9360903 110.9298030 4 STRETCH 4 1 2.0377802 1.0783469 5 BEND 4 1 2 1.9371238 110.9890176 6 TORSION 4 1 2 3 2.0993967 120.2865694 7 STRETCH 5 1 2.0383381 1.0786421 8 BEND 5 1 2 1.9372359 110.9954401 9 TORSION 5 1 2 3 -2.0927716 -119.9069822 10 STRETCH 6 2 2.0279901 1.0731661 11 BEND 6 2 1 2.0286618 116.2337591 12 TORSION 6 2 1 3 3.0246158 173.2977221 13 STRETCH 7 2 2.0421245 1.0806457 14 BEND 7 2 1 1.9434411 111.3509717 15 TORSION 7 2 1 3 0.7479981 42.8571360 16 STRETCH 8 2 2.0528789 1.0863367 17 BEND 8 2 1 1.8284668 104.7634293 18 TORSION 8 2 1 3 -1.2176459 -69.7659731 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5368919 H 1 1.0777341 2 110.9298030 H 1 1.0783469 2 110.9890176 3 120.2865694 0 H 1 1.0786421 2 110.9954401 3 -119.9069822 0 H 2 1.0731661 1 116.2337591 3 173.2977221 0 H 2 1.0806457 1 111.3509717 3 42.8571360 0 H 2 1.0863367 1 104.7634293 3 -69.7659731 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5368919 * 1.0777341 * 1.0783469 * 2 C 1.5368919 * 0.0000000 2.1695462 * 2.1707427 * 3 H 1.0777341 * 2.1695462 * 0.0000000 1.7461867 * 4 H 1.0783469 * 2.1707427 * 1.7461867 * 0.0000000 5 H 1.0786421 * 2.1710441 * 1.7430581 * 1.7423225 * 6 H 2.2297652 * 1.0731661 * 3.0994796 2.6292339 * 7 H 2.1769672 * 1.0806457 * 2.4293307 * 3.0549589 8 H 2.0959673 * 1.0863367 * 2.4939308 * 2.3689988 * H H H H 1 C 1.0786421 * 2.2297652 * 2.1769672 * 2.0959673 * 2 C 2.1710441 * 1.0731661 * 1.0806457 * 1.0863367 * 3 H 1.7430581 * 3.0994796 2.4293307 * 2.4939308 * 4 H 1.7423225 * 2.6292339 * 3.0549589 2.3689988 * 5 H 0.0000000 2.5561117 * 2.6344653 * 3.0073382 6 H 2.5561117 * 0.0000000 1.7897284 * 1.7278106 * 7 H 2.6344653 * 1.7897284 * 0.0000000 1.7156607 * 8 H 3.0073382 1.7278106 * 1.7156607 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.35% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08922851E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9060 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 267.01%, TOTAL = 93.67% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.300397919 -78.300397919 0.021598503 0.009173639 0.000000000 1.000000000 2 1 0 -78.301957745 -0.001559826 0.009727389 0.002978428 0.000000000 1.000000000 3 2 0 -78.302103210 -0.000145465 0.000881389 0.000425389 0.000000000 1.000000000 4 3 0 -78.302104279 -0.000001069 0.000101198 0.000050236 0.000000000 1.000000000 5 4 0 -78.302104306 -0.000000027 0.000028074 0.000015095 0.000000000 1.000000000 6 5 0 -78.302104308 -0.000000001 0.000002063 0.000001014 0.000000000 1.000000000 7 6 0 -78.302104308 0.000000000 0.000000717 0.000000193 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3021043078 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.45% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.27% NSERCH= 1 ENERGY= -78.3021043 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0036312 0.0174958 0.0007594 2 C 6.0 0.0053480 -0.0438055 0.0004591 3 H 1.0 0.0000547 -0.0057666 -0.0048268 4 H 1.0 0.0012300 -0.0018509 0.0065276 5 H 1.0 0.0042219 0.0061499 -0.0022458 6 H 1.0 0.0020678 0.0151374 0.0012835 7 H 1.0 -0.0018553 0.0123492 -0.0036049 8 H 1.0 -0.0074359 0.0002907 0.0016479 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5368919 -0.0015829 2 STRETCH 3 1 1.0777341 -0.0070166 3 BEND 3 1 2 110.9298030 0.0051168 4 STRETCH 4 1 1.0783469 -0.0067789 5 BEND 4 1 2 110.9890176 0.0025421 6 TORSION 4 1 2 3 120.2865694 -0.0003794 7 STRETCH 5 1 1.0786421 -0.0076004 8 BEND 5 1 2 110.9954401 -0.0030259 9 TORSION 5 1 2 3 -119.9069822 -0.0016135 10 STRETCH 6 2 1.0731661 -0.0102466 11 BEND 6 2 1 116.2337591 0.0142908 12 TORSION 6 2 1 3 173.2977221 0.0163125 13 STRETCH 7 2 1.0806457 -0.0042098 14 BEND 7 2 1 111.3509717 -0.0011999 15 TORSION 7 2 1 3 42.8571360 -0.0233620 16 STRETCH 8 2 1.0863367 -0.0023576 17 BEND 8 2 1 104.7634293 -0.0145194 18 TORSION 8 2 1 3 -69.7659731 0.0031457 MAXIMUM GRADIENT = 0.0163125 RMS GRADIENT = 0.0075305 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0112939860 PREDICTED ENERGY CHANGE WAS -0.0131926576 RATIO= 0.856 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.108973 RADIUS OF STEP TAKEN= 0.10897 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00107545 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000100 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 961.30%, TOTAL = 93.70% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7701901903 0.0020817938 -0.0001553084 C 6.0 0.7692983029 -0.0120783875 0.0001484479 H 1.0 -1.1302059358 0.6789213882 0.7653821040 H 1.0 -1.1449226502 0.3238531334 -0.9648070317 H 1.0 -1.1803908555 -0.9813944421 0.2055078700 H 1.0 1.1954982640 -0.7999417352 -0.6083907049 H 1.0 1.1686238159 -0.0424296716 1.0060080685 H 1.0 1.1020169119 0.9400191366 -0.4036185502 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9093347 1.5395536 2 STRETCH 3 1 2.0473425 1.0834070 3 BEND 3 1 2 1.9154728 109.7485069 4 STRETCH 4 1 2.0479908 1.0837500 5 BEND 4 1 2 1.9269434 110.4057240 6 TORSION 4 1 2 3 2.1013640 120.3992886 7 STRETCH 5 1 2.0508426 1.0852592 8 BEND 5 1 2 1.9493603 111.6901171 9 TORSION 5 1 2 3 -2.0868095 -119.5653780 10 STRETCH 6 2 2.0464041 1.0829104 11 BEND 6 2 1 1.9824584 113.5864996 12 TORSION 6 2 1 3 2.9524585 169.1634125 13 STRETCH 7 2 2.0459160 1.0826521 14 BEND 7 2 1 1.9490150 111.6703344 15 TORSION 7 2 1 3 0.7479981 42.8571360 16 STRETCH 8 2 2.0529586 1.0863789 17 BEND 8 2 1 1.8735155 107.3445319 18 TORSION 8 2 1 3 -1.2493280 -71.5812219 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5395536 H 1 1.0834070 2 109.7485069 H 1 1.0837500 2 110.4057240 3 120.3992886 0 H 1 1.0852592 2 111.6901171 3 -119.5653780 0 H 2 1.0829104 1 113.5864996 3 169.1634125 0 H 2 1.0826521 1 111.6703344 3 42.8571360 0 H 2 1.0863789 1 107.3445319 3 -71.5812219 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5395536 * 1.0834070 * 1.0837500 * 2 C 1.5395536 * 0.0000000 2.1612912 * 2.1698458 * 3 H 1.0834070 * 2.1612912 * 0.0000000 1.7663082 * 4 H 1.0837500 * 2.1698458 * 1.7663082 * 0.0000000 5 H 1.0852592 * 2.1870148 * 1.7528909 * 1.7534441 * 6 H 2.2084210 * 1.0829104 * 3.0794785 2.6205949 * 7 H 2.1847988 * 1.0826521 * 2.4213357 * 3.0611718 8 H 2.1325263 * 1.0863789 * 2.5332890 * 2.3965247 * H H H H 1 C 1.0852592 * 2.2084210 * 2.1847988 * 2.1325263 * 2 C 2.1870148 * 1.0829104 * 1.0826521 * 1.0863789 * 3 H 1.7528909 * 3.0794785 2.4213357 * 2.5332890 * 4 H 1.7534441 * 2.6205949 * 3.0611718 2.3965247 * 5 H 0.0000000 2.5179764 * 2.6533611 * 3.0450370 6 H 2.5179764 * 0.0000000 1.7834882 * 1.7544612 * 7 H 2.6533611 * 1.7834882 * 0.0000000 1.7195026 * 8 H 3.0450370 1.7544612 * 1.7195026 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.67% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08224395E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.53% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304035721 -78.304035721 0.010419765 0.004259188 0.000000000 1.000000000 2 1 0 -78.304311418 -0.000275696 0.004537567 0.001522023 0.000000000 1.000000000 3 2 0 -78.304340682 -0.000029265 0.000207940 0.000071876 0.000000000 1.000000000 4 3 0 -78.304340775 -0.000000093 0.000072424 0.000019608 0.000000000 1.000000000 5 4 0 -78.304340781 -0.000000006 0.000005830 0.000002760 0.000000000 1.000000000 6 5 0 -78.304340781 0.000000000 0.000001477 0.000000510 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3043407809 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.40% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.36% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 252.65%, TOTAL = 93.66% NSERCH= 2 ENERGY= -78.3043408 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0032261 0.0092993 -0.0019247 2 C 6.0 0.0015414 -0.0217556 0.0020412 3 H 1.0 0.0020629 -0.0028743 0.0006509 4 H 1.0 0.0013352 -0.0013133 0.0009592 5 H 1.0 -0.0003285 0.0011178 -0.0009085 6 H 1.0 0.0015615 0.0041447 -0.0014593 7 H 1.0 0.0004193 0.0100351 -0.0029894 8 H 1.0 -0.0033656 0.0013461 0.0036306 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5395536 0.0002141 2 STRETCH 3 1 1.0834070 -0.0020212 3 BEND 3 1 2 109.7485069 -0.0030593 4 STRETCH 4 1 1.0837500 -0.0017054 5 BEND 4 1 2 110.4057240 -0.0016450 6 TORSION 4 1 2 3 120.3992886 0.0017945 7 STRETCH 5 1 1.0852592 -0.0010610 8 BEND 5 1 2 111.6901171 0.0016136 9 TORSION 5 1 2 3 -119.5653780 -0.0012614 10 STRETCH 6 2 1.0829104 -0.0015808 11 BEND 6 2 1 113.5864996 0.0048132 12 TORSION 6 2 1 3 169.1634125 0.0069456 13 STRETCH 7 2 1.0826521 -0.0029041 14 BEND 7 2 1 111.6703344 0.0030793 15 TORSION 7 2 1 3 42.8571360 -0.0189291 16 STRETCH 8 2 1.0863789 -0.0012004 17 BEND 8 2 1 107.3445319 -0.0064936 18 TORSION 8 2 1 3 -71.5812219 0.0075578 MAXIMUM GRADIENT = 0.0075578 RMS GRADIENT = 0.0034976 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0022364731 PREDICTED ENERGY CHANGE WAS -0.0016142368 RATIO= 1.385 NR STEP HAS LENGTH = 0.136753 RADIUS OF STEP TAKEN= 0.13675 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00156385 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000116 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.62% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7698552543 -0.0007180348 -0.0004569094 C 6.0 0.7706281773 -0.0019107625 -0.0008917040 H 1.0 -1.1513290130 0.6522003764 0.7817243973 H 1.0 -1.1572094250 0.3530327470 -0.9529742469 H 1.0 -1.1654057469 -0.9957305731 0.1910616482 H 1.0 1.1591279361 -0.8376914775 -0.5781428141 H 1.0 1.1526724670 -0.0557730687 1.0167286111 H 1.0 1.1529407197 0.9152627136 -0.4423398179 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9110928 1.5404840 2 STRETCH 3 1 2.0559250 1.0879487 3 BEND 3 1 2 1.9297591 110.5670498 4 STRETCH 4 1 2.0549172 1.0874154 5 BEND 4 1 2 1.9350157 110.8682335 6 TORSION 4 1 2 3 2.0908960 119.7995136 7 STRETCH 5 1 2.0555404 1.0877451 8 BEND 5 1 2 1.9422646 111.2835636 9 TORSION 5 1 2 3 -2.0762216 -118.9587329 10 STRETCH 6 2 2.0550981 1.0875111 11 BEND 6 2 1 1.9369024 110.9763309 12 TORSION 6 2 1 3 2.8707278 164.4805848 13 STRETCH 7 2 2.0566004 1.0883061 14 BEND 7 2 1 1.9292421 110.5374282 15 TORSION 7 2 1 3 0.7479981 42.8571360 16 STRETCH 8 2 2.0547211 1.0873116 17 BEND 8 2 1 1.9295142 110.5530228 18 TORSION 8 2 1 3 -1.3237488 -75.8452220 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5404840 H 1 1.0879487 2 110.5670498 H 1 1.0874154 2 110.8682335 3 119.7995136 0 H 1 1.0877451 2 111.2835636 3 -118.9587329 0 H 2 1.0875111 1 110.9763309 3 164.4805848 0 H 2 1.0883061 1 110.5374282 3 42.8571360 0 H 2 1.0873116 1 110.5530228 3 -75.8452220 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5404840 * 1.0879487 * 1.0874154 * 2 C 1.5404840 * 0.0000000 2.1758375 * 2.1792209 * 3 H 1.0879487 * 2.1758375 * 0.0000000 1.7603168 * 4 H 1.0874154 * 2.1792209 * 1.7603168 * 0.0000000 5 H 1.0877451 * 2.1846627 * 1.7506448 * 1.7686288 * 6 H 2.1806471 * 1.0875111 * 3.0671205 2.6313004 * 7 H 2.1757321 * 1.0883061 * 2.4217506 * 3.0630713 8 H 2.1751840 * 1.0873116 * 2.6224405 * 2.4317985 * H H H H 1 C 1.0877451 * 2.1806471 * 2.1757321 * 2.1751840 * 2 C 2.1846627 * 1.0875111 * 1.0883061 * 1.0873116 * 3 H 1.7506448 * 3.0671205 2.4217506 * 2.6224405 * 4 H 1.7686288 * 2.6313004 * 3.0630713 2.4317985 * 5 H 0.0000000 2.4535910 * 2.6341474 * 3.0704760 6 H 2.4535910 * 0.0000000 1.7762469 * 1.7582176 * 7 H 2.6341474 * 1.7762469 * 0.0000000 1.7526526 * 8 H 3.0704760 1.7582176 * 1.7526526 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.60% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07710973E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9050 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.45% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304558093 -78.304558093 0.014010834 0.006859760 0.000000000 1.000000000 2 1 0 -78.305193843 -0.000635751 0.006420586 0.002305056 0.000000000 1.000000000 3 2 0 -78.305266769 -0.000072926 0.000282441 0.000132271 0.000000000 1.000000000 4 3 0 -78.305266910 -0.000000141 0.000103028 0.000027599 0.000000000 1.000000000 5 4 0 -78.305266919 -0.000000009 0.000003301 0.000002186 0.000000000 1.000000000 6 5 0 -78.305266919 0.000000000 0.000001289 0.000000563 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3052669194 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.33% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 727.81%, TOTAL = 93.74% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.56% NSERCH= 3 ENERGY= -78.3052669 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0017759 -0.0011902 -0.0031299 2 C 6.0 0.0001663 -0.0033120 -0.0003359 3 H 1.0 -0.0010123 -0.0008808 0.0023210 4 H 1.0 -0.0000681 0.0024798 -0.0007608 5 H 1.0 -0.0015118 -0.0007768 0.0017246 6 H 1.0 -0.0000733 -0.0007163 -0.0021435 7 H 1.0 -0.0001113 0.0038504 0.0026397 8 H 1.0 0.0008347 0.0005461 -0.0003152 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5404840 0.0008162 2 STRETCH 3 1 1.0879487 0.0014951 3 BEND 3 1 2 110.5670498 0.0010696 4 STRETCH 4 1 1.0874154 0.0014974 5 BEND 4 1 2 110.8682335 -0.0010195 6 TORSION 4 1 2 3 119.7995136 -0.0039558 7 STRETCH 5 1 1.0877451 0.0015640 8 BEND 5 1 2 111.2835636 0.0020825 9 TORSION 5 1 2 3 -118.9587329 0.0029615 10 STRETCH 6 2 1.0875111 0.0016621 11 BEND 6 2 1 110.9763309 -0.0014684 12 TORSION 6 2 1 3 164.4805848 0.0026030 13 STRETCH 7 2 1.0883061 0.0022386 14 BEND 7 2 1 110.5374282 -0.0019774 15 TORSION 7 2 1 3 42.8571360 -0.0076721 16 STRETCH 8 2 1.0873116 0.0008821 17 BEND 8 2 1 110.5530228 0.0011514 18 TORSION 8 2 1 3 -75.8452220 -0.0000902 MAXIMUM GRADIENT = 0.0039558 RMS GRADIENT = 0.0018448 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0009261385 PREDICTED ENERGY CHANGE WAS -0.0009775736 RATIO= 0.947 GDIIS STEP HAS LENGTH = 0.030880 RADIUS OF STEP TAKEN= 0.03088 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00008601 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000039 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.53% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7699485944 0.0007508979 -0.0001044247 C 6.0 0.7695531122 -0.0012233027 -0.0009104886 H 1.0 -1.1464750019 0.6499728750 0.7853548403 H 1.0 -1.1616591442 0.3447819625 -0.9524964774 H 1.0 -1.1559548348 -0.9986850841 0.1768170180 H 1.0 1.1572958798 -0.8437553519 -0.5655230715 H 1.0 1.1577043002 -0.0600124766 1.0112111890 H 1.0 1.1537977398 0.9133229959 -0.4432790292 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9092394 1.5395032 2 STRETCH 3 1 2.0529485 1.0863736 3 BEND 3 1 2 1.9259503 110.3488244 4 STRETCH 4 1 2.0517633 1.0857464 5 BEND 4 1 2 1.9398383 111.1445482 6 TORSION 4 1 2 3 2.1050057 120.6079434 7 STRETCH 5 1 2.0520497 1.0858979 8 BEND 5 1 2 1.9330437 110.7552454 9 TORSION 5 1 2 3 -2.0863503 -119.5390645 10 STRETCH 6 2 2.0518911 1.0858140 11 BEND 6 2 1 1.9373130 110.9998592 12 TORSION 6 2 1 3 2.8517847 163.3952263 13 STRETCH 7 2 2.0514697 1.0855910 14 BEND 7 2 1 1.9359890 110.9239963 15 TORSION 7 2 1 3 0.7479981 42.8571360 16 STRETCH 8 2 2.0525321 1.0861532 17 BEND 8 2 1 1.9314647 110.6647742 18 TORSION 8 2 1 3 -1.3304528 -76.2293330 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5395032 H 1 1.0863736 2 110.3488244 H 1 1.0857464 2 111.1445482 3 120.6079434 0 H 1 1.0858979 2 110.7552454 3 -119.5390645 0 H 2 1.0858140 1 110.9998592 3 163.3952263 0 H 2 1.0855910 1 110.9239963 3 42.8571360 0 H 2 1.0861532 1 110.6647742 3 -76.2293330 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5395032 * 1.0863736 * 1.0857464 * 2 C 1.5395032 * 0.0000000 2.1710443 * 2.1805541 * 3 H 1.0863736 * 2.1710443 * 0.0000000 1.7645111 * 4 H 1.0857464 * 2.1805541 * 1.7645111 * 0.0000000 5 H 1.0858979 * 2.1757982 * 1.7574075 * 1.7550741 * 6 H 2.1787979 * 1.0858140 * 3.0599764 2.6343731 * 7 H 2.1776816 * 1.0855910 * 2.4216384 * 3.0658528 8 H 2.1748544 * 1.0861532 * 2.6210969 * 2.4380078 * H H H H 1 C 1.0858979 * 2.1787979 * 2.1776816 * 2.1748544 * 2 C 2.1757982 * 1.0858140 * 1.0855910 * 1.0861532 * 3 H 1.7574075 * 3.0599764 2.4216384 * 2.6210969 * 4 H 1.7550741 * 2.6343731 * 3.0658528 2.4380078 * 5 H 0.0000000 2.4343790 * 2.6325536 * 3.0619032 6 H 2.4343790 * 0.0000000 1.7607794 * 1.7613291 * 7 H 2.6325536 * 1.7607794 * 0.0000000 1.7501254 * 8 H 3.0619032 1.7613291 * 1.7501254 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.51% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07967314E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9072 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.37% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305316026 -78.305316026 0.002180316 0.000913270 0.000000000 1.000000000 2 1 0 -78.305331854 -0.000015827 0.000946415 0.000326040 0.000000000 1.000000000 3 2 0 -78.305333379 -0.000001525 0.000051328 0.000025991 0.000000000 1.000000000 4 3 0 -78.305333388 -0.000000009 0.000018406 0.000006564 0.000000000 1.000000000 5 4 0 -78.305333388 -0.000000001 0.000001192 0.000000955 0.000000000 1.000000000 6 5 0 -78.305333388 0.000000000 0.000000222 0.000000164 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3053333885 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 220.55%, TOTAL = 93.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.59% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.42% NSERCH= 4 ENERGY= -78.3053334 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0004467 0.0014597 -0.0019265 2 C 6.0 -0.0004363 -0.0022459 0.0004007 3 H 1.0 0.0009220 -0.0009149 0.0018454 4 H 1.0 -0.0003918 -0.0003098 0.0000972 5 H 1.0 -0.0000971 0.0000415 -0.0011383 6 H 1.0 -0.0002023 -0.0006357 0.0006957 7 H 1.0 0.0005544 0.0023860 -0.0004688 8 H 1.0 0.0000978 0.0002191 0.0004947 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5395032 0.0000133 2 STRETCH 3 1 1.0863736 0.0004679 3 BEND 3 1 2 110.3488244 -0.0023754 4 STRETCH 4 1 1.0857464 -0.0000421 5 BEND 4 1 2 111.1445482 0.0008944 6 TORSION 4 1 2 3 120.6079434 0.0004956 7 STRETCH 5 1 1.0858979 -0.0001892 8 BEND 5 1 2 110.7552454 0.0003590 9 TORSION 5 1 2 3 -119.5390645 -0.0021373 10 STRETCH 6 2 1.0858140 0.0000593 11 BEND 6 2 1 110.9998592 -0.0004902 12 TORSION 6 2 1 3 163.3952263 -0.0017851 13 STRETCH 7 2 1.0855910 -0.0003680 14 BEND 7 2 1 110.9239963 0.0015001 15 TORSION 7 2 1 3 42.8571360 -0.0045141 16 STRETCH 8 2 1.0861532 0.0000176 17 BEND 8 2 1 110.6647742 0.0001996 18 TORSION 8 2 1 3 -76.2293330 0.0010386 MAXIMUM GRADIENT = 0.0023754 RMS GRADIENT = 0.0010159 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000664691 PREDICTED ENERGY CHANGE WAS -0.0001046498 RATIO= 0.635 GDIIS STEP HAS LENGTH = 0.011529 RADIUS OF STEP TAKEN= 0.01153 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001325 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.39% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7697835074 0.0011193950 0.0001318181 C 6.0 0.7696095109 -0.0018474512 -0.0009973019 H 1.0 -1.1512806128 0.6491478870 0.7833140490 H 1.0 -1.1581190453 0.3447805267 -0.9537799208 H 1.0 -1.1552719354 -0.9978733278 0.1823020367 H 1.0 1.1593122847 -0.8402064429 -0.5704511732 H 1.0 1.1551819550 -0.0605560986 1.0121299609 H 1.0 1.1522491012 0.9133763741 -0.4432097154 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9090374 1.5393963 2 STRETCH 3 1 2.0517722 1.0857511 3 BEND 3 1 2 1.9316207 110.6737134 4 STRETCH 4 1 2.0517719 1.0857509 5 BEND 4 1 2 1.9365254 110.9547322 6 TORSION 4 1 2 3 2.1057307 120.6494842 7 STRETCH 5 1 2.0525712 1.0861739 8 BEND 5 1 2 1.9318440 110.6865083 9 TORSION 5 1 2 3 -2.0816895 -119.2720247 10 STRETCH 6 2 2.0518908 1.0858139 11 BEND 6 2 1 1.9398959 111.1478490 12 TORSION 6 2 1 3 2.8585037 163.7801996 13 STRETCH 7 2 2.0514974 1.0856057 14 BEND 7 2 1 1.9332687 110.7681349 15 TORSION 7 2 1 3 0.7479981 42.8571360 16 STRETCH 8 2 2.0524196 1.0860937 17 BEND 8 2 1 1.9294158 110.5473848 18 TORSION 8 2 1 3 -1.3294686 -76.1729423 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5393963 H 1 1.0857511 2 110.6737134 H 1 1.0857509 2 110.9547322 3 120.6494842 0 H 1 1.0861739 2 110.6865083 3 -119.2720247 0 H 2 1.0858139 1 111.1478490 3 163.7801996 0 H 2 1.0856057 1 110.7681349 3 42.8571360 0 H 2 1.0860937 1 110.5473848 3 -76.1729423 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5393963 * 1.0857511 * 1.0857509 * 2 C 1.5393963 * 0.0000000 2.1745708 * 2.1780916 * 3 H 1.0857511 * 2.1745708 * 0.0000000 1.7635707 * 4 H 1.0857509 * 2.1780916 * 1.7635707 * 0.0000000 5 H 1.0861739 * 2.1750482 * 1.7532570 * 1.7588092 * 6 H 2.1805515 * 1.0858139 * 3.0642611 2.6308978 * 7 H 2.1756461 * 1.0856057 * 2.4240062 * 3.0627538 8 H 2.1732404 * 1.0860937 * 2.6230567 * 2.4334716 * H H H H 1 C 1.0861739 * 2.1805515 * 2.1756461 * 2.1732404 * 2 C 2.1750482 * 1.0858139 * 1.0856057 * 1.0860937 * 3 H 1.7532570 * 3.0642611 2.4240062 * 2.6230567 * 4 H 1.7588092 * 2.6308978 * 3.0627538 2.4334716 * 5 H 0.0000000 2.4390154 * 2.6278081 * 3.0608485 6 H 2.4390154 * 0.0000000 1.7642094 * 1.7582073 * 7 H 2.6278081 * 1.7642094 * 0.0000000 1.7511615 * 8 H 3.0608485 1.7582073 * 1.7511615 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.36% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07981163E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9079 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 303.38%, TOTAL = 93.69% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305353345 -78.305353345 0.000926052 0.000502720 0.000000000 1.000000000 2 1 0 -78.305356390 -0.000003045 0.000430468 0.000164432 0.000000000 1.000000000 3 2 0 -78.305356720 -0.000000330 0.000012412 0.000006286 0.000000000 1.000000000 4 3 0 -78.305356721 0.000000000 0.000004187 0.000001434 0.000000000 1.000000000 5 4 0 -78.305356721 0.000000000 0.000000353 0.000000176 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3053567206 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.53% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 249.25%, TOTAL = 93.83% NSERCH= 5 ENERGY= -78.3053567 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002675 0.0025471 -0.0014912 2 C 6.0 -0.0001258 -0.0034584 0.0002469 3 H 1.0 0.0002046 -0.0018178 0.0014144 4 H 1.0 0.0001629 0.0002636 0.0000128 5 H 1.0 -0.0000429 -0.0000364 -0.0001526 6 H 1.0 0.0001546 -0.0000821 0.0000238 7 H 1.0 -0.0000764 0.0026814 -0.0001257 8 H 1.0 -0.0000096 -0.0000973 0.0000716 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5393963 -0.0000555 2 STRETCH 3 1 1.0857511 -0.0001366 3 BEND 3 1 2 110.6737134 -0.0003483 4 STRETCH 4 1 1.0857509 0.0000139 5 BEND 4 1 2 110.9547322 -0.0003678 6 TORSION 4 1 2 3 120.6494842 -0.0004842 7 STRETCH 5 1 1.0861739 0.0000231 8 BEND 5 1 2 110.6865083 0.0000757 9 TORSION 5 1 2 3 -119.2720247 -0.0003009 10 STRETCH 6 2 1.0858139 0.0001064 11 BEND 6 2 1 111.1478490 0.0002561 12 TORSION 6 2 1 3 163.7801996 -0.0001258 13 STRETCH 7 2 1.0856057 -0.0002895 14 BEND 7 2 1 110.7681349 0.0000464 15 TORSION 7 2 1 3 42.8571360 -0.0051210 16 STRETCH 8 2 1.0860937 -0.0001145 17 BEND 8 2 1 110.5473848 0.0000673 18 TORSION 8 2 1 3 -76.1729423 0.0000426 MAXIMUM GRADIENT = 0.0004842 RMS GRADIENT = 0.0002119 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000233321 PREDICTED ENERGY CHANGE WAS -0.0000217935 RATIO= 1.071 GDIIS STEP HAS LENGTH = 0.004287 RADIUS OF STEP TAKEN= 0.00429 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000187 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.80% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7696602297 0.0013778827 0.0000517672 C 6.0 0.7697976567 -0.0019254087 -0.0009427631 H 1.0 -1.1531426840 0.6486484666 0.7831362011 H 1.0 -1.1594338530 0.3430477612 -0.9539457823 H 1.0 -1.1547547936 -0.9975776387 0.1830967470 H 1.0 1.1581309096 -0.8399262462 -0.5715104727 H 1.0 1.1552053848 -0.0613560743 1.0126884395 H 1.0 1.1523587166 0.9136831075 -0.4428561273 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9091611 1.5394618 2 STRETCH 3 1 2.0521062 1.0859278 3 BEND 3 1 2 1.9335842 110.7862139 4 STRETCH 4 1 2.0517006 1.0857132 5 BEND 4 1 2 1.9381095 111.0454925 6 TORSION 4 1 2 3 2.1082804 120.7955671 7 STRETCH 5 1 2.0525205 1.0861471 8 BEND 5 1 2 1.9312358 110.6516622 9 TORSION 5 1 2 3 -2.0802171 -119.1876589 10 STRETCH 6 2 2.0515461 1.0856314 11 BEND 6 2 1 1.9387401 111.0816252 12 TORSION 6 2 1 3 2.8590855 163.8135310 13 STRETCH 7 2 2.0523499 1.0860568 14 BEND 7 2 1 1.9330499 110.7556003 15 TORSION 7 2 1 3 0.7479981 42.8571360 16 STRETCH 8 2 2.0527500 1.0862685 17 BEND 8 2 1 1.9290426 110.5259992 18 TORSION 8 2 1 3 -1.3296346 -76.1824532 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5394618 H 1 1.0859278 2 110.7862139 H 1 1.0857132 2 111.0454925 3 120.7955671 0 H 1 1.0861471 2 110.6516622 3 -119.1876589 0 H 2 1.0856314 1 111.0816252 3 163.8135310 0 H 2 1.0860568 1 110.7556003 3 42.8571360 0 H 2 1.0862685 1 110.5259992 3 -76.1824532 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5394618 * 1.0859278 * 1.0857132 * 2 C 1.5394618 * 0.0000000 2.1761723 * 2.1792557 * 3 H 1.0859278 * 2.1761723 * 0.0000000 1.7637702 * 4 H 1.0857132 * 2.1792557 * 1.7637702 * 0.0000000 5 H 1.0861471 * 2.1746485 * 1.7521730 * 1.7578863 * 6 H 2.1796455 * 1.0856314 * 3.0647851 2.6299792 * 7 H 2.1758852 * 1.0860568 * 2.4259578 * 3.0641063 8 H 2.1731602 * 1.0862685 * 2.6246214 * 2.4354101 * H H H H 1 C 1.0861471 * 2.1796455 * 2.1758852 * 2.1731602 * 2 C 2.1746485 * 1.0856314 * 1.0860568 * 1.0862685 * 3 H 1.7521730 * 3.0647851 2.4259578 * 2.6246214 * 4 H 1.7578863 * 2.6299792 * 3.0641063 2.4354101 * 5 H 0.0000000 2.4379759 * 2.6269087 * 3.0606384 6 H 2.4379759 * 0.0000000 1.7651817 * 1.7583319 * 7 H 2.6269087 * 1.7651817 * 0.0000000 1.7519473 * 8 H 3.0606384 1.7583319 * 1.7519473 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.77% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07963359E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9079 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.62% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305358075 -78.305358075 0.000481235 0.000174411 0.000000000 1.000000000 2 1 0 -78.305358641 -0.000000566 0.000216536 0.000058318 0.000000000 1.000000000 3 2 0 -78.305358701 -0.000000060 0.000008459 0.000005486 0.000000000 1.000000000 4 3 0 -78.305358702 0.000000000 0.000003525 0.000000932 0.000000000 1.000000000 5 4 0 -78.305358702 0.000000000 0.000000185 0.000000096 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3053587017 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.50% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.45% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 238.21%, TOTAL = 93.73% NSERCH= 6 ENERGY= -78.3053587 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001775 0.0028655 -0.0017963 2 C 6.0 0.0001294 -0.0039122 0.0000049 3 H 1.0 -0.0000973 -0.0019183 0.0015618 4 H 1.0 -0.0000335 0.0000930 0.0000719 5 H 1.0 -0.0001000 0.0000797 -0.0001294 6 H 1.0 -0.0000397 0.0000461 0.0000043 7 H 1.0 0.0000047 0.0027016 0.0003096 8 H 1.0 -0.0000411 0.0000445 -0.0000268 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5394618 0.0000556 2 STRETCH 3 1 1.0859278 0.0000172 3 BEND 3 1 2 110.7862139 0.0001934 4 STRETCH 4 1 1.0857132 -0.0000219 5 BEND 4 1 2 111.0454925 0.0000914 6 TORSION 4 1 2 3 120.7955671 -0.0002140 7 STRETCH 5 1 1.0861471 -0.0000597 8 BEND 5 1 2 110.6516622 0.0002658 9 TORSION 5 1 2 3 -119.1876589 -0.0002171 10 STRETCH 6 2 1.0856314 -0.0000521 11 BEND 6 2 1 111.0816252 -0.0000464 12 TORSION 6 2 1 3 163.8135310 0.0000429 13 STRETCH 7 2 1.0860568 0.0001428 14 BEND 7 2 1 110.7556003 -0.0001139 15 TORSION 7 2 1 3 42.8571360 -0.0052105 16 STRETCH 8 2 1.0862685 0.0000339 17 BEND 8 2 1 110.5259992 -0.0001163 18 TORSION 8 2 1 3 -76.1824532 -0.0000095 MAXIMUM GRADIENT = 0.0002658 RMS GRADIENT = 0.0001228 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000019812 PREDICTED ENERGY CHANGE WAS -0.0000019421 RATIO= 1.020 GDIIS STEP HAS LENGTH = 0.002911 RADIUS OF STEP TAKEN= 0.00291 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000072 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.70% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7696922809 0.0015490906 -0.0000346943 C 6.0 0.7696983618 -0.0019124919 -0.0009027525 H 1.0 -1.1532129748 0.6483276144 0.7834407153 H 1.0 -1.1594960271 0.3422168650 -0.9543838717 H 1.0 -1.1533360170 -0.9978737989 0.1838852402 H 1.0 1.1577565656 -0.8398245884 -0.5717833278 H 1.0 1.1552710915 -0.0620505672 1.0125355509 H 1.0 1.1529449575 0.9135315102 -0.4425322182 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9090345 1.5393948 2 STRETCH 3 1 2.0521106 1.0859302 3 BEND 3 1 2 1.9336224 110.7884015 4 STRETCH 4 1 2.0517099 1.0857181 5 BEND 4 1 2 1.9382470 111.0533716 6 TORSION 4 1 2 3 2.1100242 120.8954800 7 STRETCH 5 1 2.0526420 1.0862114 8 BEND 5 1 2 1.9296700 110.5619476 9 TORSION 5 1 2 3 -2.0787597 -119.1041546 10 STRETCH 6 2 2.0515416 1.0856291 11 BEND 6 2 1 1.9385082 111.0683393 12 TORSION 6 2 1 3 2.8587693 163.7954183 13 STRETCH 7 2 2.0521939 1.0859743 14 BEND 7 2 1 1.9333308 110.7716948 15 TORSION 7 2 1 3 0.7479981 42.8571360 16 STRETCH 8 2 2.0527265 1.0862561 17 BEND 8 2 1 1.9295927 110.5575156 18 TORSION 8 2 1 3 -1.3301323 -76.2109698 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5393948 H 1 1.0859302 2 110.7884015 H 1 1.0857181 2 111.0533716 3 120.8954800 0 H 1 1.0862114 2 110.5619476 3 -119.1041546 0 H 2 1.0856291 1 111.0683393 3 163.7954183 0 H 2 1.0859743 1 110.7716948 3 42.8571360 0 H 2 1.0862561 1 110.5575156 3 -76.2109698 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5393948 * 1.0859302 * 1.0857181 * 2 C 1.5393948 * 0.0000000 2.1761422 * 2.1792986 * 3 H 1.0859302 * 2.1761422 * 0.0000000 1.7645899 * 4 H 1.0857181 * 2.1792986 * 1.7645899 * 0.0000000 5 H 1.0862114 * 2.1735102 * 1.7519834 * 1.7582769 * 6 H 2.1794186 * 1.0856291 * 3.0646059 2.6293088 * 7 H 2.1759659 * 1.0859743 * 2.4261534 * 3.0643680 8 H 2.1734880 * 1.0862561 * 2.6252061 * 2.4363448 * H H H H 1 C 1.0862114 * 2.1794186 * 2.1759659 * 2.1734880 * 2 C 2.1735102 * 1.0856291 * 1.0859743 * 1.0862561 * 3 H 1.7519834 * 3.0646059 2.4261534 * 2.6252061 * 4 H 1.7582769 * 2.6293088 * 3.0643680 2.4363448 * 5 H 0.0000000 2.4366295 * 2.6252796 * 3.0601962 6 H 2.4366295 * 0.0000000 1.7649377 * 1.7581202 * 7 H 2.6252796 * 1.7649377 * 0.0000000 1.7518527 * 8 H 3.0601962 1.7581202 * 1.7518527 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.68% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07968467E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9077 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.54% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305359131 -78.305359131 0.000319671 0.000144168 0.000000000 1.000000000 2 1 0 -78.305359367 -0.000000237 0.000149329 0.000049667 0.000000000 1.000000000 3 2 0 -78.305359394 -0.000000026 0.000004521 0.000002933 0.000000000 1.000000000 4 3 0 -78.305359394 0.000000000 0.000001863 0.000000665 0.000000000 1.000000000 5 4 0 -78.305359394 0.000000000 0.000000154 0.000000086 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3053593938 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 366.43%, TOTAL = 93.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.84% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.66% NSERCH= 7 ENERGY= -78.3053594 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000259 0.0031702 -0.0019806 2 C 6.0 -0.0000093 -0.0039501 0.0001487 3 H 1.0 -0.0000577 -0.0020095 0.0016718 4 H 1.0 0.0000181 0.0000471 -0.0000029 5 H 1.0 0.0000332 -0.0000027 -0.0000377 6 H 1.0 -0.0000316 0.0000569 0.0000102 7 H 1.0 0.0000259 0.0026821 0.0002238 8 H 1.0 -0.0000044 0.0000060 -0.0000332 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5393948 -0.0000169 2 STRETCH 3 1 1.0859302 0.0000297 3 BEND 3 1 2 110.7884015 0.0000957 4 STRETCH 4 1 1.0857181 0.0000108 5 BEND 4 1 2 111.0533716 -0.0000481 6 TORSION 4 1 2 3 120.8954800 -0.0000831 7 STRETCH 5 1 1.0862114 -0.0000157 8 BEND 5 1 2 110.5619476 -0.0000607 9 TORSION 5 1 2 3 -119.1041546 -0.0000721 10 STRETCH 6 2 1.0856291 -0.0000605 11 BEND 6 2 1 111.0683393 -0.0000219 12 TORSION 6 2 1 3 163.7954183 0.0000452 13 STRETCH 7 2 1.0859743 0.0000695 14 BEND 7 2 1 110.7716948 -0.0000108 15 TORSION 7 2 1 3 42.8571360 -0.0051629 16 STRETCH 8 2 1.0862561 0.0000170 17 BEND 8 2 1 110.5575156 -0.0000227 18 TORSION 8 2 1 3 -76.2109698 -0.0000525 MAXIMUM GRADIENT = 0.0000957 RMS GRADIENT = 0.0000492 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006921 PREDICTED ENERGY CHANGE WAS -0.0000006049 RATIO= 1.144 GDIIS STEP HAS LENGTH = 0.001117 RADIUS OF STEP TAKEN= 0.00112 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.63% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7697062828 0.0015787525 -0.0000890640 C 6.0 0.7697061600 -0.0018944266 -0.0008986934 H 1.0 -1.1529566324 0.6481989069 0.7835637326 H 1.0 -1.1598035253 0.3418093872 -0.9544415678 H 1.0 -1.1534359315 -0.9977606915 0.1842624735 H 1.0 1.1579000780 -0.8398075739 -0.5718574386 H 1.0 1.1551663031 -0.0622753777 1.0124451328 H 1.0 1.1531311711 0.9135941048 -0.4422112051 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9090757 1.5394166 2 STRETCH 3 1 2.0519939 1.0858684 3 BEND 3 1 2 1.9333529 110.7729618 4 STRETCH 4 1 2.0516556 1.0856894 5 BEND 4 1 2 1.9385842 111.0726908 6 TORSION 4 1 2 3 2.1106728 120.9326414 7 STRETCH 5 1 2.0526926 1.0862381 8 BEND 5 1 2 1.9297314 110.5654663 9 TORSION 5 1 2 3 -2.0780715 -119.0647273 10 STRETCH 6 2 2.0517125 1.0857195 11 BEND 6 2 1 1.9385949 111.0733082 12 TORSION 6 2 1 3 2.8586038 163.7859356 13 STRETCH 7 2 2.0519773 1.0858596 14 BEND 7 2 1 1.9332989 110.7698664 15 TORSION 7 2 1 3 0.7479981 42.8571360 16 STRETCH 8 2 2.0526730 1.0862277 17 BEND 8 2 1 1.9297544 110.5667809 18 TORSION 8 2 1 3 -1.3300864 -76.2083380 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5394166 H 1 1.0858684 2 110.7729618 H 1 1.0856894 2 111.0726908 3 120.9326414 0 H 1 1.0862381 2 110.5654663 3 -119.0647273 0 H 2 1.0857195 1 111.0733082 3 163.7859356 0 H 2 1.0858596 1 110.7698664 3 42.8571360 0 H 2 1.0862277 1 110.5667809 3 -76.2083380 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5394166 * 1.0858684 * 1.0856894 * 2 C 1.5394166 * 0.0000000 2.1759216 * 2.1795376 * 3 H 1.0858684 * 2.1759216 * 0.0000000 1.7648184 * 4 H 1.0856894 * 2.1795376 * 1.7648184 * 0.0000000 5 H 1.0862381 * 2.1735937 * 1.7516693 * 1.7581625 * 6 H 2.1795679 * 1.0857195 * 3.0645373 2.6295131 * 7 H 2.1758762 * 1.0858596 * 2.4258178 * 3.0644760 8 H 2.1736025 * 1.0862277 * 2.6250714 * 2.4370032 * H H H H 1 C 1.0862381 * 2.1795679 * 2.1758762 * 2.1736025 * 2 C 2.1735937 * 1.0857195 * 1.0858596 * 1.0862277 * 3 H 1.7516693 * 3.0645373 2.4258178 * 2.6250714 * 4 H 1.7581625 * 2.6295131 * 3.0644760 2.4370032 * 5 H 0.0000000 2.4369942 * 2.6250073 * 3.0603918 6 H 2.4369942 * 0.0000000 1.7648168 * 1.7581946 * 7 H 2.6250073 * 1.7648168 * 0.0000000 1.7516708 * 8 H 3.0603918 1.7581946 * 1.7516708 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.61% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07968947E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9077 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 306.16%, TOTAL = 93.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305359455 -78.305359455 0.000122446 0.000050792 0.000000000 1.000000000 2 1 0 -78.305359486 -0.000000032 0.000055953 0.000016435 0.000000000 1.000000000 3 2 0 -78.305359490 -0.000000004 0.000001799 0.000000703 0.000000000 1.000000000 4 3 0 -78.305359490 0.000000000 0.000000651 0.000000184 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3053594900 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.79% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.62% NSERCH= 8 ENERGY= -78.3053595 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000009 0.0032937 -0.0020567 2 C 6.0 -0.0000031 -0.0038423 0.0002830 3 H 1.0 -0.0000114 -0.0020974 0.0016853 4 H 1.0 0.0000055 -0.0000121 0.0000019 5 H 1.0 -0.0000101 0.0000024 -0.0000116 6 H 1.0 0.0000067 -0.0000126 -0.0000158 7 H 1.0 0.0000049 0.0026840 0.0001178 8 H 1.0 0.0000066 -0.0000157 -0.0000040 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5394166 0.0000175 2 STRETCH 3 1 1.0858684 -0.0000287 3 BEND 3 1 2 110.7729618 0.0000388 4 STRETCH 4 1 1.0856894 -0.0000074 5 BEND 4 1 2 111.0726908 -0.0000063 6 TORSION 4 1 2 3 120.9326414 0.0000206 7 STRETCH 5 1 1.0862381 -0.0000006 8 BEND 5 1 2 110.5654663 0.0000226 9 TORSION 5 1 2 3 -119.0647273 -0.0000212 10 STRETCH 6 2 1.0857195 0.0000204 11 BEND 6 2 1 111.0733082 -0.0000014 12 TORSION 6 2 1 3 163.7859356 0.0000114 13 STRETCH 7 2 1.0858596 -0.0000376 14 BEND 7 2 1 110.7698664 0.0000266 15 TORSION 7 2 1 3 42.8571360 -0.0051539 16 STRETCH 8 2 1.0862277 -0.0000093 17 BEND 8 2 1 110.5667809 0.0000216 18 TORSION 8 2 1 3 -76.2083380 -0.0000199 MAXIMUM GRADIENT = 0.0000388 RMS GRADIENT = 0.0000207 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7697062828 0.0015787525 -0.0000890640 C 6.0 0.7697061600 -0.0018944266 -0.0008986934 H 1.0 -1.1529566324 0.6481989069 0.7835637326 H 1.0 -1.1598035253 0.3418093872 -0.9544415678 H 1.0 -1.1534359315 -0.9977606915 0.1842624735 H 1.0 1.1579000780 -0.8398075739 -0.5718574386 H 1.0 1.1551663031 -0.0622753777 1.0124451328 H 1.0 1.1531311711 0.9135941048 -0.4422112051 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9090757 1.5394166 2 STRETCH 3 1 2.0519939 1.0858684 3 BEND 3 1 2 1.9333529 110.7729618 4 STRETCH 4 1 2.0516556 1.0856894 5 BEND 4 1 2 1.9385842 111.0726908 6 TORSION 4 1 2 3 2.1106728 120.9326414 7 STRETCH 5 1 2.0526926 1.0862381 8 BEND 5 1 2 1.9297314 110.5654663 9 TORSION 5 1 2 3 -2.0780715 -119.0647273 10 STRETCH 6 2 2.0517125 1.0857195 11 BEND 6 2 1 1.9385949 111.0733082 12 TORSION 6 2 1 3 2.8586038 163.7859356 13 STRETCH 7 2 2.0519773 1.0858596 14 BEND 7 2 1 1.9332989 110.7698664 15 TORSION 7 2 1 3 0.7479981 42.8571360 16 STRETCH 8 2 2.0526730 1.0862277 17 BEND 8 2 1 1.9297544 110.5667809 18 TORSION 8 2 1 3 -1.3300864 -76.2083380 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5394166 H 1 1.0858684 2 110.7729618 H 1 1.0856894 2 111.0726908 3 120.9326414 0 H 1 1.0862381 2 110.5654663 3 -119.0647273 0 H 2 1.0857195 1 111.0733082 3 163.7859356 0 H 2 1.0858596 1 110.7698664 3 42.8571360 0 H 2 1.0862277 1 110.5667809 3 -76.2083380 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5394166 * 1.0858684 * 1.0856894 * 2 C 1.5394166 * 0.0000000 2.1759216 * 2.1795376 * 3 H 1.0858684 * 2.1759216 * 0.0000000 1.7648184 * 4 H 1.0856894 * 2.1795376 * 1.7648184 * 0.0000000 5 H 1.0862381 * 2.1735937 * 1.7516693 * 1.7581625 * 6 H 2.1795679 * 1.0857195 * 3.0645373 2.6295131 * 7 H 2.1758762 * 1.0858596 * 2.4258178 * 3.0644760 8 H 2.1736025 * 1.0862277 * 2.6250714 * 2.4370032 * H H H H 1 C 1.0862381 * 2.1795679 * 2.1758762 * 2.1736025 * 2 C 2.1735937 * 1.0857195 * 1.0858596 * 1.0862277 * 3 H 1.7516693 * 3.0645373 2.4258178 * 2.6250714 * 4 H 1.7581625 * 2.6295131 * 3.0644760 2.4370032 * 5 H 0.0000000 2.4369942 * 2.6250073 * 3.0603918 6 H 2.4369942 * 0.0000000 1.7648168 * 1.7581946 * 7 H 2.6250073 * 1.7648168 * 0.0000000 1.7516708 * 8 H 3.0603918 1.7581946 * 1.7516708 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2522707691 ELECTRONIC ENERGY = -120.5576302591 TOTAL ENERGY = -78.3053594900 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0353 -11.0350 -0.9805 -0.8124 -0.5727 A A A A A 1 C 1 S 0.699994 0.702831 0.165502 -0.145587 0.000312 2 C 1 S 0.030667 0.022823 -0.454751 0.437484 -0.001168 3 C 1 X 0.002655 -0.003305 -0.057997 -0.148194 0.001158 4 C 1 Y -0.000043 -0.000031 0.000703 -0.000983 0.121523 5 C 1 Z 0.000033 0.000035 -0.000649 0.001034 0.381523 6 C 2 S -0.702120 0.700707 0.165500 0.145589 0.000314 7 C 2 S -0.030736 0.022730 -0.454748 -0.437489 -0.001177 8 C 2 X 0.002645 0.003313 0.057998 -0.148191 -0.000207 9 C 2 Y -0.000057 0.000043 -0.000995 -0.001299 0.125694 10 C 2 Z -0.000008 0.000003 -0.000248 0.000071 0.380128 11 H 3 S -0.005011 -0.004922 -0.111967 0.168948 0.289574 12 H 4 S -0.005004 -0.004919 -0.111731 0.169013 -0.248048 13 H 5 S -0.005009 -0.004931 -0.111886 0.169122 -0.041586 14 H 6 S 0.005019 -0.004903 -0.111724 -0.169004 -0.247445 15 H 7 S 0.005026 -0.004907 -0.111969 -0.168952 0.289895 16 H 8 S 0.005024 -0.004916 -0.111887 -0.169128 -0.042521 6 7 8 9 10 -0.5708 -0.4716 -0.4612 -0.4588 0.6503 A A A A A 1 C 1 S 0.000616 0.021758 0.000090 0.001186 -0.007200 2 C 1 S -0.002081 -0.091903 -0.000279 -0.004914 0.042315 3 C 1 X 0.000749 -0.540280 0.001316 -0.017070 0.038965 4 C 1 Y -0.380033 0.012234 0.132958 -0.387349 0.670431 5 C 1 Z 0.128324 -0.002223 0.384407 0.125289 -0.256182 6 C 2 S -0.000616 0.021756 -0.000100 0.001186 0.007218 7 C 2 S 0.002084 -0.091897 0.000325 -0.004920 -0.042424 8 C 2 X 0.000719 0.540283 0.000143 0.017071 0.039005 9 C 2 Y -0.382989 -0.011658 -0.118482 0.386935 0.694078 10 C 2 Z 0.119339 0.004035 -0.389157 -0.126436 -0.181641 11 H 3 S -0.113482 0.148694 0.362197 -0.143953 -0.252692 12 H 4 S -0.196351 0.151870 -0.304666 -0.232914 -0.463001 13 H 5 S 0.309860 0.131457 -0.057135 0.391380 0.700660 14 H 6 S 0.197108 0.152007 0.304108 -0.233572 0.468320 15 H 7 S 0.112612 0.148539 -0.362585 -0.143166 0.246041 16 H 8 S -0.309750 0.131480 0.057930 0.391234 -0.699138 11 12 13 14 15 0.6523 0.6858 0.7368 0.7826 0.7912 A A A A A 1 C 1 S -0.000303 -0.095384 -0.149515 0.178775 -0.004349 2 C 1 S 0.001984 0.548039 0.968355 -1.140092 0.028214 3 C 1 X -0.003210 0.982803 -0.441455 0.194577 -0.011739 4 C 1 Y -0.277560 -0.032457 0.021817 0.038024 -0.790130 5 C 1 Z -0.665383 0.005303 -0.004728 0.057449 0.316326 6 C 2 S -0.000304 0.095370 -0.149554 -0.178743 -0.004532 7 C 2 S 0.001981 -0.547952 0.968588 1.139877 0.029394 8 C 2 X 0.001523 0.982853 0.441399 0.194319 0.012144 9 C 2 Y -0.161389 -0.030199 -0.020717 -0.003983 0.825252 10 C 2 Z -0.702952 0.012353 0.007845 -0.068925 -0.208611 11 H 3 S 0.678007 0.082139 -0.529142 0.485371 0.189025 12 H 4 S -0.538726 0.085901 -0.535525 0.577269 0.453098 13 H 5 S -0.141850 0.035419 -0.500615 0.563546 -0.689880 14 H 6 S -0.534220 -0.086200 -0.535665 -0.577431 0.453780 15 H 7 S 0.680468 -0.081914 -0.529042 -0.485565 0.186935 16 H 8 S -0.148860 -0.035484 -0.500823 -0.562845 -0.690198 16 0.7962 A 1 C 1 S -0.014966 2 C 1 S 0.095579 3 C 1 X -0.008007 4 C 1 Y 0.292593 5 C 1 Z 0.800288 6 C 2 S 0.014990 7 C 2 S -0.095746 8 C 2 X -0.010101 9 C 2 Y -0.233619 10 C 2 Z -0.819303 11 H 3 S -0.695778 12 H 4 S 0.478998 13 H 5 S 0.085232 14 H 6 S -0.477719 15 H 7 S 0.696310 16 H 8 S -0.086785 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.3188818957 TWO ELECTRON ENERGY = 67.7612516366 NUCLEAR REPULSION ENERGY = 42.2522707691 ------------------ TOTAL ENERGY = -78.3053594900 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7612516366 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.9923522839 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2522707691 ------------------ TOTAL POTENTIAL ENERGY = -155.9788298782 TOTAL KINETIC ENERGY = 77.6734703882 VIRIAL RATIO (V/T) = 2.0081351985 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.998342 1.004632 0.721070 0.577726 0.560089 2 1.004414 0.998560 0.721062 0.577731 0.559981 3 -0.000458 -0.000533 0.093147 0.140570 0.251044 4 -0.000458 -0.000533 0.092631 0.140646 0.183738 5 -0.000457 -0.000534 0.093160 0.141055 0.005233 6 -0.000461 -0.000530 0.092620 0.140633 0.182848 7 -0.000461 -0.000530 0.093151 0.140576 0.251598 8 -0.000460 -0.000531 0.093160 0.141064 0.005469 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.560836 0.835412 0.458302 0.458779 2 0.560936 0.835415 0.458397 0.458687 3 0.038039 0.058155 0.312388 0.049156 4 0.115026 0.060528 0.221541 0.128147 5 0.285999 0.045901 0.007681 0.364003 6 0.115915 0.060635 0.220733 0.128877 7 0.037456 0.058038 0.313061 0.048620 8 0.285792 0.045915 0.007897 0.363732 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18151 1.01095 3 C 1 X 0.96407 1.00035 4 C 1 Y 1.01956 1.04467 5 C 1 Z 1.01804 1.04284 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18151 1.01095 8 C 2 X 0.96407 1.00035 9 C 2 Y 1.01888 1.04384 10 C 2 Z 1.01871 1.04366 11 H 3 S 0.94151 0.97187 12 H 4 S 0.94127 0.97169 13 H 5 S 0.94204 0.97231 14 H 6 S 0.94127 0.97170 15 H 7 S 0.94151 0.97187 16 H 8 S 0.94204 0.97231 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7197311 2 0.3617643 4.7197285 3 0.3850423 -0.0203918 0.6237589 4 0.3853592 -0.0202830 -0.0217178 0.6226293 5 0.3844973 -0.0205305 -0.0224700 -0.0221192 0.6252727 6 -0.0202812 0.3853542 0.0017929 -0.0006630 -0.0037332 7 -0.0203943 0.3850425 -0.0038050 0.0017931 -0.0007022 8 -0.0205303 0.3845006 -0.0007020 -0.0037330 0.0018247 6 7 8 6 0.6226364 7 -0.0217180 0.6237608 8 -0.0221181 -0.0224696 0.6252646 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.175188 -0.175188 6.084135 -0.084135 2 C 6.175185 -0.175185 6.084132 -0.084132 3 H 0.941507 0.058493 0.971866 0.028134 4 H 0.941266 0.058734 0.971693 0.028307 5 H 0.942040 0.057960 0.972308 0.027692 6 H 0.941270 0.058730 0.971695 0.028305 7 H 0.941507 0.058493 0.971866 0.028134 8 H 0.942037 0.057963 0.972306 0.027694 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.539 1.008 1 3 1.086 0.984 1 4 1.086 0.984 1 5 1.086 0.984 2 6 1.086 0.984 2 7 1.086 0.984 2 8 1.086 0.984 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000004 0.001098 0.003404 0.003577 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.56% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.55% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3053594900 9.217878192E-07 3.293689707E-03-2.056704095E-03-3.104780862E-06-3.842276397E-03 2.830467546E-04-1.137426062E-05-2.097396467E-03 1.685339159E-03 5.529442191E-06 -1.208845668E-05 1.903564876E-06-1.009488874E-05 2.364542055E-06-1.162726675E-05 6.667828201E-06-1.259760679E-05-1.576953785E-05 4.902736076E-06 2.683964354E-03 1.177816416E-04 6.552134993E-06-1.565967570E-05-3.970220895E-06 3.590198165E-06 1.098474256E-03 3.403879481E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.53% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -17.14961 COORD 2= 0.00000 HAS ENERGY VALUE -78.3053594900 C -0.7697062828 0.0015787525 -0.0000890640 C 0.7697061600 -0.0018944266 -0.0008986934 H -1.1529566324 0.6481989069 0.7835637326 H -1.1598035253 0.3418093872 -0.9544415678 H -1.1534359315 -0.9977606915 0.1842624735 H 1.1579000780 -0.8398075739 -0.5718574386 H 1.1551663031 -0.0622753777 1.0124451328 H 1.1531311711 0.9135941048 -0.4422112051 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00893141 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003809 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.8014266 45.9183600 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7658671222 0.0004090286 0.0000215851 C 6.0 0.7656670814 -0.0173702121 -0.0021938106 H 1.0 -1.1552358745 0.7502499820 0.7266500357 H 1.0 -1.1634571434 0.2613086484 -1.0078347318 H 1.0 -1.1763120305 -0.9962522408 0.2828634154 H 1.0 1.1550325476 -0.7675357693 -0.7284888996 H 1.0 1.1662423634 -0.0251076874 1.0377102077 H 1.0 1.1761119897 0.9792910572 -0.2850356409 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.8014266 45.9183600 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 45.9183600 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 726.75%, TOTAL = 93.93% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04874085E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.79% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.289891938 -78.289891938 0.035115732 0.021859166 0.000000000 1.000000000 2 1 0 -78.294026598 -0.004134660 0.018320848 0.007777829 0.000000000 1.000000000 3 2 0 -78.294569358 -0.000542760 0.000880719 0.000458660 0.000000000 1.000000000 4 3 0 -78.294571129 -0.000001771 0.000176262 0.000106007 0.000000000 1.000000000 5 4 0 -78.294571221 -0.000000092 0.000030771 0.000013539 0.000000000 1.000000000 6 5 0 -78.294571223 -0.000000002 0.000005909 0.000001935 0.000000000 1.000000000 7 6 0 -78.294571223 0.000000000 0.000001353 0.000000450 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2945712228 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.65% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.61% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 246.95%, TOTAL = 93.89% NSERCH= 0 ENERGY= -78.2945712 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0292161 -0.0004019 -0.0001511 2 C 6.0 -0.0295697 -0.0408875 -0.0060123 3 H 1.0 -0.0084183 0.0158121 0.0155256 4 H 1.0 -0.0083988 0.0060254 -0.0210088 5 H 1.0 -0.0085849 -0.0207800 0.0056994 6 H 1.0 0.0013244 -0.0105059 -0.0286420 7 H 1.0 0.0080504 0.0320391 0.0211479 8 H 1.0 0.0163808 0.0186986 0.0134411 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0038061 2 STRETCH 3 1 1.1143870 0.0237043 3 BEND 3 1 2 110.9854990 0.0003033 4 STRETCH 4 1 1.1144150 0.0234071 5 BEND 4 1 2 110.9869450 0.0001227 6 TORSION 4 1 2 3 119.9932530 -0.0011159 7 STRETCH 5 1 1.1143600 0.0231939 8 BEND 5 1 2 110.9948120 0.0000933 9 TORSION 5 1 2 3 -120.0061940 -0.0003743 10 STRETCH 6 2 1.1143870 0.0262022 11 BEND 6 2 1 110.9854990 -0.0178096 12 TORSION 6 2 1 3 179.9743770 0.0259668 13 STRETCH 7 2 1.1144150 0.0224052 14 BEND 7 2 1 110.9869450 -0.0008507 15 TORSION 7 2 1 3 45.9183600 -0.0632991 16 STRETCH 8 2 1.1143600 0.0193455 17 BEND 8 2 1 110.9948120 0.0207783 18 TORSION 8 2 1 3 -59.9938060 0.0355534 MAXIMUM GRADIENT = 0.0355534 RMS GRADIENT = 0.0181268 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.275146 RADIUS OF STEP TAKEN= 0.27515 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00524981 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001102 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.86% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7682550766 0.0053303483 0.0006758065 C 6.0 0.7687105992 -0.0179381619 -0.0001347997 H 1.0 -1.1415095432 0.7009555344 0.7324223135 H 1.0 -1.1495622359 0.2955763597 -0.9637460718 H 1.0 -1.1684228350 -0.9671900986 0.2340059625 H 1.0 1.2201048804 -0.7582367757 -0.6312201866 H 1.0 1.1586305140 -0.0694000782 1.0041167058 H 1.0 1.0753353900 0.9484142173 -0.3820203300 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9047774 1.5371420 2 STRETCH 3 1 2.0341269 1.0764136 3 BEND 3 1 2 1.9356994 110.9074034 4 STRETCH 4 1 2.0350758 1.0769157 5 BEND 4 1 2 1.9365361 110.9553480 6 TORSION 4 1 2 3 2.0987411 120.2490076 7 STRETCH 5 1 2.0356247 1.0772062 8 BEND 5 1 2 1.9368056 110.9707855 9 TORSION 5 1 2 3 -2.0930059 -119.9204031 10 STRETCH 6 2 2.0265651 1.0724120 11 BEND 6 2 1 2.0170916 115.5708335 12 TORSION 6 2 1 3 3.0372784 174.0232358 13 STRETCH 7 2 2.0381088 1.0785207 14 BEND 7 2 1 1.9409106 111.2059835 15 TORSION 7 2 1 3 0.8014266 45.9183600 16 STRETCH 8 2 2.0472741 1.0833708 17 BEND 8 2 1 1.8438565 105.6451927 18 TORSION 8 2 1 3 -1.1893031 -68.1420497 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5371420 H 1 1.0764136 2 110.9074034 H 1 1.0769157 2 110.9553480 3 120.2490076 0 H 1 1.0772062 2 110.9707855 3 -119.9204031 0 H 2 1.0724120 1 115.5708335 3 174.0232358 0 H 2 1.0785207 1 111.2059835 3 45.9183600 0 H 2 1.0833708 1 105.6451927 3 -68.1420497 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5371420 * 1.0764136 * 1.0769157 * 2 C 1.5371420 * 0.0000000 2.1684993 * 2.1694720 * 3 H 1.0764136 * 2.1684993 * 0.0000000 1.7439565 * 4 H 1.0769157 * 2.1694720 * 1.7439565 * 0.0000000 5 H 1.0772062 * 2.1698818 * 1.7412217 * 1.7405588 * 6 H 2.2216891 * 1.0724120 * 3.0928928 2.6146544 * 7 H 2.1737908 * 1.0785207 * 2.4408830 * 3.0550688 8 H 2.1058702 * 1.0833708 * 2.4935155 * 2.3905588 * H H H H 1 C 1.0772062 * 2.2216891 * 2.1737908 * 2.1058702 * 2 C 2.1698818 * 1.0724120 * 1.0785207 * 1.0833708 * 3 H 1.7412217 * 3.0928928 2.4408830 * 2.4935155 * 4 H 1.7405588 * 2.6146544 * 3.0550688 2.3905588 * 5 H 0.0000000 2.5489885 * 2.6104166 * 3.0138811 6 H 2.5489885 * 0.0000000 1.7755568 * 1.7308138 * 7 H 2.6104166 * 1.7755568 * 0.0000000 1.7217026 * 8 H 3.0138811 1.7308138 * 1.7217026 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.81% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09095042E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.67% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301873529 -78.301873529 0.018592153 0.008147996 0.000000000 1.000000000 2 1 0 -78.303090894 -0.001217366 0.008253863 0.002602471 0.000000000 1.000000000 3 2 0 -78.303199434 -0.000108539 0.000773824 0.000464799 0.000000000 1.000000000 4 3 0 -78.303200241 -0.000000807 0.000082876 0.000037032 0.000000000 1.000000000 5 4 0 -78.303200262 -0.000000021 0.000023356 0.000009257 0.000000000 1.000000000 6 5 0 -78.303200263 -0.000000001 0.000001996 0.000000833 0.000000000 1.000000000 7 6 0 -78.303200263 0.000000000 0.000000707 0.000000192 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3032002628 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 291.51%, TOTAL = 93.98% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.93% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.76% NSERCH= 1 ENERGY= -78.3032003 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0056816 0.0151132 0.0010558 2 C 6.0 0.0070180 -0.0356613 -0.0007909 3 H 1.0 0.0006837 -0.0065527 -0.0056517 4 H 1.0 0.0018491 -0.0021715 0.0077362 5 H 1.0 0.0043181 0.0073545 -0.0025075 6 H 1.0 0.0014614 0.0141572 0.0035498 7 H 1.0 -0.0022995 0.0095677 -0.0054321 8 H 1.0 -0.0073492 -0.0018071 0.0020404 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5371420 -0.0009608 2 STRETCH 3 1 1.0764136 -0.0083138 3 BEND 3 1 2 110.9074034 0.0047492 4 STRETCH 4 1 1.0769157 -0.0081681 5 BEND 4 1 2 110.9553480 0.0022741 6 TORSION 4 1 2 3 120.2490076 -0.0002519 7 STRETCH 5 1 1.0772062 -0.0087870 8 BEND 5 1 2 110.9707855 -0.0023169 9 TORSION 5 1 2 3 -119.9204031 -0.0013640 10 STRETCH 6 2 1.0724120 -0.0112467 11 BEND 6 2 1 115.5708335 0.0137032 12 TORSION 6 2 1 3 174.0232358 0.0119809 13 STRETCH 7 2 1.0785207 -0.0063459 14 BEND 7 2 1 111.2059835 -0.0003186 15 TORSION 7 2 1 3 45.9183600 -0.0176251 16 STRETCH 8 2 1.0833708 -0.0044112 17 BEND 8 2 1 105.6451927 -0.0130380 18 TORSION 8 2 1 3 -68.1420497 0.0023527 MAXIMUM GRADIENT = 0.0137032 RMS GRADIENT = 0.0072348 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0086290399 PREDICTED ENERGY CHANGE WAS -0.0104433456 RATIO= 0.826 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.090668 RADIUS OF STEP TAKEN= 0.09067 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00073553 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000044 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.73% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7696758269 0.0017123462 -0.0000846358 C 6.0 0.7690938658 -0.0100581623 -0.0002910936 H 1.0 -1.1328664498 0.6945845911 0.7503384921 H 1.0 -1.1466096400 0.3029301271 -0.9712000590 H 1.0 -1.1744381187 -0.9797400752 0.2263924863 H 1.0 1.1872227782 -0.7928478000 -0.6220318035 H 1.0 1.1623336098 -0.0714623963 1.0076662084 H 1.0 1.1112871319 0.9459078365 -0.3866915091 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9079384 1.5388147 2 STRETCH 3 1 2.0485139 1.0840269 3 BEND 3 1 2 1.9177244 109.8775133 4 STRETCH 4 1 2.0491781 1.0843784 5 BEND 4 1 2 1.9279383 110.4627303 6 TORSION 4 1 2 3 2.0999983 120.3210393 7 STRETCH 5 1 2.0513526 1.0855290 8 BEND 5 1 2 1.9454738 111.4674364 9 TORSION 5 1 2 3 -2.0883039 -119.6509976 10 STRETCH 6 2 2.0476758 1.0835834 11 BEND 6 2 1 1.9730222 113.0458446 12 TORSION 6 2 1 3 2.9875545 171.1742641 13 STRETCH 7 2 2.0478789 1.0836909 14 BEND 7 2 1 1.9424630 111.2949295 15 TORSION 7 2 1 3 0.8014266 45.9183600 16 STRETCH 8 2 2.0530050 1.0864035 17 BEND 8 2 1 1.8841869 107.9559594 18 TORSION 8 2 1 3 -1.2103772 -69.3495045 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5388147 H 1 1.0840269 2 109.8775133 H 1 1.0843784 2 110.4627303 3 120.3210393 0 H 1 1.0855290 2 111.4674364 3 -119.6509976 0 H 2 1.0835834 1 113.0458446 3 171.1742641 0 H 2 1.0836909 1 111.2949295 3 45.9183600 0 H 2 1.0864035 1 107.9559594 3 -69.3495045 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5388147 * 1.0840269 * 1.0843784 * 2 C 1.5388147 * 0.0000000 2.1627342 * 2.1703792 * 3 H 1.0840269 * 2.1627342 * 0.0000000 1.7655812 * 4 H 1.0843784 * 2.1703792 * 1.7655812 * 0.0000000 5 H 1.0855290 * 2.1838006 * 1.7548820 * 1.7550627 * 6 H 2.2017257 * 1.0835834 * 3.0787448 2.6018112 * 7 H 2.1802699 * 1.0836909 * 2.4333082 * 3.0638702 8 H 2.1398579 * 1.0864035 * 2.5282852 * 2.4193322 * H H H H 1 C 1.0855290 * 2.2017257 * 2.1802699 * 2.1398579 * 2 C 2.1838006 * 1.0835834 * 1.0836909 * 1.0864035 * 3 H 1.7548820 * 3.0787448 2.4333082 * 2.5282852 * 4 H 1.7550627 * 2.6018112 * 3.0638702 2.4193322 * 5 H 0.0000000 2.5163852 * 2.6259968 * 3.0509887 6 H 2.5163852 * 0.0000000 1.7823950 * 1.7562524 * 7 H 2.6259968 * 1.7823950 * 0.0000000 1.7268125 * 8 H 3.0509887 1.7562524 * 1.7268125 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.71% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08184388E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9073 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 307.28%, TOTAL = 94.02% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304716740 -78.304716740 0.008094381 0.003637165 0.000000000 1.000000000 2 1 0 -78.304901272 -0.000184532 0.003769687 0.001290305 0.000000000 1.000000000 3 2 0 -78.304920733 -0.000019461 0.000193237 0.000077182 0.000000000 1.000000000 4 3 0 -78.304920816 -0.000000084 0.000054690 0.000017584 0.000000000 1.000000000 5 4 0 -78.304920821 -0.000000004 0.000007321 0.000003400 0.000000000 1.000000000 6 5 0 -78.304920821 0.000000000 0.000001157 0.000000405 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3049208206 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.86% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.81% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 232.20%, TOTAL = 94.08% NSERCH= 2 ENERGY= -78.3049208 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0024869 0.0075232 -0.0011597 2 C 6.0 0.0013742 -0.0182243 0.0006548 3 H 1.0 0.0017335 -0.0021966 0.0006987 4 H 1.0 0.0011318 -0.0009787 0.0006242 5 H 1.0 -0.0001947 0.0007266 -0.0007781 6 H 1.0 0.0011162 0.0033375 -0.0014893 7 H 1.0 0.0000469 0.0086298 -0.0016259 8 H 1.0 -0.0027209 0.0011825 0.0030753 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5388147 -0.0001450 2 STRETCH 3 1 1.0840269 -0.0015011 3 BEND 3 1 2 109.8775133 -0.0027006 4 STRETCH 4 1 1.0843784 -0.0012243 5 BEND 4 1 2 110.4627303 -0.0015555 6 TORSION 4 1 2 3 120.3210393 0.0014282 7 STRETCH 5 1 1.0855290 -0.0007467 8 BEND 5 1 2 111.4674364 0.0010436 9 TORSION 5 1 2 3 -119.6509976 -0.0011374 10 STRETCH 6 2 1.0835834 -0.0011258 11 BEND 6 2 1 113.0458446 0.0034080 12 TORSION 6 2 1 3 171.1742641 0.0061247 13 STRETCH 7 2 1.0836909 -0.0019842 14 BEND 7 2 1 111.2949295 0.0015422 15 TORSION 7 2 1 3 45.9183600 -0.0162593 16 STRETCH 8 2 1.0864035 -0.0009103 17 BEND 8 2 1 107.9559594 -0.0052866 18 TORSION 8 2 1 3 -69.3495045 0.0064181 MAXIMUM GRADIENT = 0.0064181 RMS GRADIENT = 0.0028396 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0017205578 PREDICTED ENERGY CHANGE WAS -0.0013040059 RATIO= 1.319 NR STEP HAS LENGTH = 0.097199 RADIUS OF STEP TAKEN= 0.09720 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00079857 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000029 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.05% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7697778139 -0.0002898337 -0.0005137707 C 6.0 0.7701856679 -0.0028671592 -0.0006185175 H 1.0 -1.1508766712 0.6756600759 0.7615814540 H 1.0 -1.1571484463 0.3239579881 -0.9633481403 H 1.0 -1.1651520934 -0.9899599550 0.2166310847 H 1.0 1.1628982460 -0.8197250204 -0.6009726575 H 1.0 1.1555585407 -0.0810654717 1.0136238291 H 1.0 1.1498641762 0.9287222360 -0.4140335393 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9101133 1.5399656 2 STRETCH 3 1 2.0553183 1.0876276 3 BEND 3 1 2 1.9299499 110.5779837 4 STRETCH 4 1 2.0547178 1.0873098 5 BEND 4 1 2 1.9355333 110.8978866 6 TORSION 4 1 2 3 2.0922585 119.8775844 7 STRETCH 5 1 2.0553060 1.0876211 8 BEND 5 1 2 1.9412220 111.2238265 9 TORSION 5 1 2 3 -2.0800858 -119.1801365 10 STRETCH 6 2 2.0544244 1.0871546 11 BEND 6 2 1 1.9417714 111.2553049 12 TORSION 6 2 1 3 2.9300755 167.8809621 13 STRETCH 7 2 2.0556492 1.0878027 14 BEND 7 2 1 1.9329870 110.7519975 15 TORSION 7 2 1 3 0.8014266 45.9183600 16 STRETCH 8 2 2.0553120 1.0876243 17 BEND 8 2 1 1.9258936 110.3455778 18 TORSION 8 2 1 3 -1.2630724 -72.3687190 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5399656 H 1 1.0876276 2 110.5779837 H 1 1.0873098 2 110.8978866 3 119.8775844 0 H 1 1.0876211 2 111.2238265 3 -119.1801365 0 H 2 1.0871546 1 111.2553049 3 167.8809621 0 H 2 1.0878027 1 110.7519975 3 45.9183600 0 H 2 1.0876243 1 110.3455778 3 -72.3687190 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5399656 * 1.0876276 * 1.0873098 * 2 C 1.5399656 * 0.0000000 2.1752767 * 2.1790548 * 3 H 1.0876276 * 2.1752767 * 0.0000000 1.7604306 * 4 H 1.0873098 * 2.1790548 * 1.7604306 * 0.0000000 5 H 1.0876211 * 2.1833648 * 1.7525595 * 1.7660112 * 6 H 2.1834060 * 1.0871546 * 3.0734809 2.6118850 * 7 H 2.1775950 * 1.0878027 * 2.4404512 * 3.0693771 8 H 2.1723461 * 1.0876243 * 2.5960585 * 2.4474055 * H H H H 1 C 1.0876211 * 2.1834060 * 2.1775950 * 2.1723461 * 2 C 2.1833648 * 1.0871546 * 1.0878027 * 1.0876243 * 3 H 1.7525595 * 3.0734809 2.4404512 * 2.5960585 * 4 H 1.7660112 * 2.6118850 * 3.0693771 2.4474055 * 5 H 0.0000000 2.4733124 * 2.6166743 * 3.0721946 6 H 2.4733124 * 0.0000000 1.7755545 * 1.7584607 * 7 H 2.6166743 * 1.7755545 * 0.0000000 1.7486879 * 8 H 3.0721946 1.7584607 * 1.7486879 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.03% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07726872E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9007 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.89% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305176691 -78.305176691 0.010036187 0.004855527 0.000000000 1.000000000 2 1 0 -78.305496621 -0.000319930 0.004603055 0.001637312 0.000000000 1.000000000 3 2 0 -78.305533329 -0.000036708 0.000192994 0.000091801 0.000000000 1.000000000 4 3 0 -78.305533402 -0.000000074 0.000069761 0.000018905 0.000000000 1.000000000 5 4 0 -78.305533407 -0.000000005 0.000002615 0.000001411 0.000000000 1.000000000 6 5 0 -78.305533407 0.000000000 0.000000950 0.000000396 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3055334070 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.75% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.70% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 243.44%, TOTAL = 93.98% NSERCH= 3 ENERGY= -78.3055334 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0014646 -0.0000745 -0.0024982 2 C 6.0 -0.0004338 -0.0053927 -0.0002215 3 H 1.0 -0.0009205 -0.0006648 0.0019202 4 H 1.0 -0.0003547 0.0018628 -0.0007295 5 H 1.0 -0.0013446 -0.0006886 0.0012642 6 H 1.0 0.0003565 -0.0001984 -0.0019968 7 H 1.0 0.0004057 0.0042085 0.0019827 8 H 1.0 0.0008269 0.0009477 0.0002789 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5399656 0.0011559 2 STRETCH 3 1 1.0876276 0.0012549 3 BEND 3 1 2 110.5779837 0.0010504 4 STRETCH 4 1 1.0873098 0.0013279 5 BEND 4 1 2 110.8978866 -0.0002549 6 TORSION 4 1 2 3 119.8775844 -0.0029422 7 STRETCH 5 1 1.0876211 0.0013678 8 BEND 5 1 2 111.2238265 0.0018705 9 TORSION 5 1 2 3 -119.1801365 0.0020822 10 STRETCH 6 2 1.0871546 0.0013805 11 BEND 6 2 1 111.2553049 -0.0003164 12 TORSION 6 2 1 3 167.8809621 0.0028555 13 STRETCH 7 2 1.0878027 0.0016898 14 BEND 7 2 1 110.7519975 -0.0004403 15 TORSION 7 2 1 3 45.9183600 -0.0083582 16 STRETCH 8 2 1.0876243 0.0009944 17 BEND 8 2 1 110.3455778 0.0010513 18 TORSION 8 2 1 3 -72.3687190 0.0012328 MAXIMUM GRADIENT = 0.0029422 RMS GRADIENT = 0.0015097 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0006125864 PREDICTED ENERGY CHANGE WAS -0.0005734488 RATIO= 1.068 GDIIS STEP HAS LENGTH = 0.036627 RADIUS OF STEP TAKEN= 0.03663 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00011240 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.95% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7694146216 0.0005668773 -0.0002482800 C 6.0 0.7691073799 -0.0009671825 -0.0006730524 H 1.0 -1.1454258072 0.6709544428 0.7677750216 H 1.0 -1.1583355431 0.3202103949 -0.9625486612 H 1.0 -1.1545944929 -0.9946157734 0.2025654547 H 1.0 1.1547512892 -0.8299653062 -0.5870985694 H 1.0 1.1549190790 -0.0865312431 1.0107259857 H 1.0 1.1523437503 0.9247139286 -0.4204490147 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9073868 1.5385228 2 STRETCH 3 1 2.0533452 1.0865835 3 BEND 3 1 2 1.9250166 110.2953291 4 STRETCH 4 1 2.0522926 1.0860265 5 BEND 4 1 2 1.9370952 110.9873800 6 TORSION 4 1 2 3 2.1038752 120.5431679 7 STRETCH 5 1 2.0526684 1.0862253 8 BEND 5 1 2 1.9323649 110.7163555 9 TORSION 5 1 2 3 -2.0873460 -119.5961148 10 STRETCH 6 2 2.0526410 1.0862108 11 BEND 6 2 1 1.9347223 110.8514222 12 TORSION 6 2 1 3 2.9040128 166.3876751 13 STRETCH 7 2 2.0519849 1.0858637 14 BEND 7 2 1 1.9338443 110.8011189 15 TORSION 7 2 1 3 0.8014266 45.9183600 16 STRETCH 8 2 2.0527397 1.0862631 17 BEND 8 2 1 1.9305667 110.6133254 18 TORSION 8 2 1 3 -1.2788748 -73.2741285 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5385228 H 1 1.0865835 2 110.2953291 H 1 1.0860265 2 110.9873800 3 120.5431679 0 H 1 1.0862253 2 110.7163555 3 -119.5961148 0 H 2 1.0862108 1 110.8514222 3 166.3876751 0 H 2 1.0858637 1 110.8011189 3 45.9183600 0 H 2 1.0862631 1 110.6133254 3 -73.2741285 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5385228 * 1.0865835 * 1.0860265 * 2 C 1.5385228 * 0.0000000 2.1696609 * 2.1779339 * 3 H 1.0865835 * 2.1696609 * 0.0000000 1.7655617 * 4 H 1.0860265 * 2.1779339 * 1.7655617 * 0.0000000 5 H 1.0862253 * 2.1746890 * 1.7588832 * 1.7567791 * 6 H 2.1763712 * 1.0862108 * 3.0625573 2.6104095 * 7 H 2.1754805 * 1.0858637 * 2.4340083 * 3.0676373 8 H 2.1734240 * 1.0862631 * 2.5992336 * 2.4491908 * H H H H 1 C 1.0862253 * 2.1763712 * 2.1754805 * 2.1734240 * 2 C 2.1746890 * 1.0862108 * 1.0858637 * 1.0862631 * 3 H 1.7588832 * 3.0625573 2.4340083 * 2.5992336 * 4 H 1.7567791 * 2.6104095 * 3.0676373 2.4491908 * 5 H 0.0000000 2.4461719 * 2.6099030 * 3.0649531 6 H 2.4461719 * 0.0000000 1.7623103 * 1.7625768 * 7 H 2.6099030 * 1.7623103 * 0.0000000 1.7523942 * 8 H 3.0649531 1.7625768 * 1.7523942 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.92% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07986093E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9053 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.79% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305557680 -78.305557680 0.002967632 0.001370116 0.000000000 1.000000000 2 1 0 -78.305589385 -0.000031705 0.001296086 0.000450783 0.000000000 1.000000000 3 2 0 -78.305592780 -0.000003395 0.000063675 0.000031823 0.000000000 1.000000000 4 3 0 -78.305592790 -0.000000011 0.000021990 0.000007234 0.000000000 1.000000000 5 4 0 -78.305592791 -0.000000001 0.000001007 0.000000920 0.000000000 1.000000000 6 5 0 -78.305592791 0.000000000 0.000000264 0.000000191 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3055927910 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 299.04%, TOTAL = 94.09% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.05% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.88% NSERCH= 4 ENERGY= -78.3055928 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002708 0.0011772 -0.0016793 2 C 6.0 -0.0003829 -0.0016142 0.0002772 3 H 1.0 0.0010239 -0.0005814 0.0019140 4 H 1.0 -0.0001218 -0.0002436 -0.0002413 5 H 1.0 -0.0000522 -0.0003006 -0.0009285 6 H 1.0 -0.0004001 -0.0009211 0.0003120 7 H 1.0 0.0002660 0.0021106 -0.0000545 8 H 1.0 -0.0000621 0.0003731 0.0004003 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5385228 -0.0005792 2 STRETCH 3 1 1.0865835 0.0006399 3 BEND 3 1 2 110.2953291 -0.0027275 4 STRETCH 4 1 1.0860265 0.0001857 5 BEND 4 1 2 110.9873800 0.0001209 6 TORSION 4 1 2 3 120.5431679 0.0005888 7 STRETCH 5 1 1.0862253 0.0001206 8 BEND 5 1 2 110.7163555 0.0000198 9 TORSION 5 1 2 3 -119.5961148 -0.0018620 10 STRETCH 6 2 1.0862108 0.0003925 11 BEND 6 2 1 110.8514222 -0.0011838 12 TORSION 6 2 1 3 166.3876751 -0.0015094 13 STRETCH 7 2 1.0858637 -0.0001226 14 BEND 7 2 1 110.8011189 0.0006750 15 TORSION 7 2 1 3 45.9183600 -0.0040261 16 STRETCH 8 2 1.0862631 0.0001414 17 BEND 8 2 1 110.6133254 -0.0002464 18 TORSION 8 2 1 3 -73.2741285 0.0009963 MAXIMUM GRADIENT = 0.0027275 RMS GRADIENT = 0.0009843 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000593840 PREDICTED ENERGY CHANGE WAS -0.0000911235 RATIO= 0.652 GDIIS STEP HAS LENGTH = 0.010177 RADIUS OF STEP TAKEN= 0.01018 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001240 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.85% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7695066019 0.0009213897 -0.0000501814 C 6.0 0.7693884234 -0.0014658600 -0.0007563107 H 1.0 -1.1515731750 0.6694108375 0.7656383160 H 1.0 -1.1572013720 0.3205463973 -0.9626774762 H 1.0 -1.1547314985 -0.9934047151 0.2068823332 H 1.0 1.1580694810 -0.8265161484 -0.5902716493 H 1.0 1.1540120418 -0.0872909034 1.0110056130 H 1.0 1.1528316535 0.9237375240 -0.4209743031 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9080939 1.5388970 2 STRETCH 3 1 2.0520128 1.0858784 3 BEND 3 1 2 1.9317091 110.6787775 4 STRETCH 4 1 2.0520013 1.0858723 5 BEND 4 1 2 1.9359413 110.9212646 6 TORSION 4 1 2 3 2.1042283 120.5633996 7 STRETCH 5 1 2.0526842 1.0862337 8 BEND 5 1 2 1.9319029 110.6898833 9 TORSION 5 1 2 3 -2.0833031 -119.3644743 10 STRETCH 6 2 2.0521671 1.0859601 11 BEND 6 2 1 1.9383589 111.0597839 12 TORSION 6 2 1 3 2.9088061 166.6623115 13 STRETCH 7 2 2.0518662 1.0858008 14 BEND 7 2 1 1.9325607 110.7275712 15 TORSION 7 2 1 3 0.8014266 45.9183600 16 STRETCH 8 2 2.0524315 1.0861000 17 BEND 8 2 1 1.9303982 110.6036686 18 TORSION 8 2 1 3 -1.2793285 -73.3001222 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5388970 H 1 1.0858784 2 110.6787775 H 1 1.0858723 2 110.9212646 3 120.5633996 0 H 1 1.0862337 2 110.6898833 3 -119.3644743 0 H 2 1.0859601 1 111.0597839 3 166.6623115 0 H 2 1.0858008 1 110.7275712 3 45.9183600 0 H 2 1.0861000 1 110.6036686 3 -73.3001222 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5388970 * 1.0858784 * 1.0858723 * 2 C 1.5388970 * 0.0000000 2.1742883 * 2.1773223 * 3 H 1.0858784 * 2.1742883 * 0.0000000 1.7631828 * 4 H 1.0858723 * 2.1773223 * 1.7631828 * 0.0000000 5 H 1.0862337 * 2.1746940 * 1.7541875 * 1.7590747 * 6 H 2.1791200 * 1.0859601 * 3.0676927 2.6105397 * 7 H 2.1748423 * 1.0858008 * 2.4389600 * 3.0665067 8 H 2.1735112 * 1.0861000 * 2.6044219 * 2.4481696 * H H H H 1 C 1.0862337 * 2.1791200 * 2.1748423 * 2.1735112 * 2 C 2.1746940 * 1.0859601 * 1.0858008 * 1.0861000 * 3 H 1.7541875 * 3.0676927 2.4389600 * 2.6044219 * 4 H 1.7590747 * 2.6105397 * 3.0665067 2.4481696 * 5 H 0.0000000 2.4520103 * 2.6072885 * 3.0650426 6 H 2.4520103 * 0.0000000 1.7636778 * 1.7584303 * 7 H 2.6072885 * 1.7636778 * 0.0000000 1.7529251 * 8 H 3.0650426 1.7584303 * 1.7529251 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.83% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07977860E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9073 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 308.28%, TOTAL = 94.14% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305611858 -78.305611858 0.000768222 0.000329158 0.000000000 1.000000000 2 1 0 -78.305613617 -0.000001758 0.000334685 0.000107895 0.000000000 1.000000000 3 2 0 -78.305613795 -0.000000178 0.000009502 0.000005885 0.000000000 1.000000000 4 3 0 -78.305613796 0.000000000 0.000003274 0.000001242 0.000000000 1.000000000 5 4 0 -78.305613796 0.000000000 0.000000315 0.000000167 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3056137957 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.04% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.99% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.83% NSERCH= 5 ENERGY= -78.3056138 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001396 0.0020692 -0.0012866 2 C 6.0 -0.0001252 -0.0026910 0.0000878 3 H 1.0 0.0001237 -0.0015152 0.0012957 4 H 1.0 0.0001088 0.0002353 -0.0000368 5 H 1.0 -0.0001017 -0.0000624 -0.0001050 6 H 1.0 0.0001536 -0.0001292 -0.0000222 7 H 1.0 -0.0000737 0.0022207 0.0000606 8 H 1.0 0.0000541 -0.0001274 0.0000064 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5388970 0.0000099 2 STRETCH 3 1 1.0858784 -0.0000626 3 BEND 3 1 2 110.6787775 -0.0002266 4 STRETCH 4 1 1.0858723 0.0000630 5 BEND 4 1 2 110.9212646 -0.0002878 6 TORSION 4 1 2 3 120.5633996 -0.0004062 7 STRETCH 5 1 1.0862337 0.0000732 8 BEND 5 1 2 110.6898833 0.0001661 9 TORSION 5 1 2 3 -119.3644743 -0.0002219 10 STRETCH 6 2 1.0859601 0.0001652 11 BEND 6 2 1 111.0597839 0.0002077 12 TORSION 6 2 1 3 166.6623115 -0.0001093 13 STRETCH 7 2 1.0858008 -0.0001452 14 BEND 7 2 1 110.7275712 -0.0000566 15 TORSION 7 2 1 3 45.9183600 -0.0042562 16 STRETCH 8 2 1.0861000 -0.0000919 17 BEND 8 2 1 110.6036686 0.0001900 18 TORSION 8 2 1 3 -73.3001222 -0.0000897 MAXIMUM GRADIENT = 0.0004062 RMS GRADIENT = 0.0001746 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000210047 PREDICTED ENERGY CHANGE WAS -0.0000199147 RATIO= 1.055 GDIIS STEP HAS LENGTH = 0.003538 RADIUS OF STEP TAKEN= 0.00354 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000119 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.80% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7693918851 0.0011527694 -0.0001508154 C 6.0 0.7694957740 -0.0016340877 -0.0006877576 H 1.0 -1.1528385371 0.6692614389 0.7652884107 H 1.0 -1.1581561835 0.3191598507 -0.9627678531 H 1.0 -1.1540115450 -0.9931037835 0.2076828414 H 1.0 1.1571831006 -0.8260982135 -0.5911639187 H 1.0 1.1543081399 -0.0877979392 1.0112402246 H 1.0 1.1522780371 0.9243096986 -0.4202948900 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9080812 1.5388903 2 STRETCH 3 1 2.0521571 1.0859548 3 BEND 3 1 2 1.9331284 110.7600966 4 STRETCH 4 1 2.0518090 1.0857706 5 BEND 4 1 2 1.9372151 110.9942508 6 TORSION 4 1 2 3 2.1060471 120.6676093 7 STRETCH 5 1 2.0524837 1.0861276 8 BEND 5 1 2 1.9310681 110.6420494 9 TORSION 5 1 2 3 -2.0821761 -119.2999020 10 STRETCH 6 2 2.0516410 1.0856817 11 BEND 6 2 1 1.9376236 111.0176521 12 TORSION 6 2 1 3 2.9097816 166.7182072 13 STRETCH 7 2 2.0523357 1.0860493 14 BEND 7 2 1 1.9327918 110.7408131 15 TORSION 7 2 1 3 0.8014266 45.9183600 16 STRETCH 8 2 2.0527370 1.0862616 17 BEND 8 2 1 1.9294090 110.5469907 18 TORSION 8 2 1 3 -1.2787027 -73.2642699 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5388903 H 1 1.0859548 2 110.7600966 H 1 1.0857706 2 110.9942508 3 120.6676093 0 H 1 1.0861276 2 110.6420494 3 -119.2999020 0 H 2 1.0856817 1 111.0176521 3 166.7182072 0 H 2 1.0860493 1 110.7408131 3 45.9183600 0 H 2 1.0862616 1 110.5469907 3 -73.2642699 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5388903 * 1.0859548 * 1.0857706 * 2 C 1.5388903 * 0.0000000 2.1753596 * 2.1781526 * 3 H 1.0859548 * 2.1753596 * 0.0000000 1.7631727 * 4 H 1.0857706 * 2.1781526 * 1.7631727 * 0.0000000 5 H 1.0861276 * 2.1740080 * 1.7533920 * 1.7584106 * 6 H 2.1783783 * 1.0856817 * 3.0679412 2.6096938 * 7 H 2.1751887 * 1.0860493 * 2.4406059 * 3.0675420 8 H 2.1729140 * 1.0862616 * 2.6046535 * 2.4492018 * H H H H 1 C 1.0861276 * 2.1783783 * 2.1751887 * 2.1729140 * 2 C 2.1740080 * 1.0856817 * 1.0860493 * 1.0862616 * 3 H 1.7533920 * 3.0679412 2.4406059 * 2.6046535 * 4 H 1.7584106 * 2.6096938 * 3.0675420 2.4492018 * 5 H 0.0000000 2.4510544 * 2.6064579 * 3.0642784 6 H 2.4510544 * 0.0000000 1.7643114 * 1.7587348 * 7 H 2.6064579 * 1.7643114 * 0.0000000 1.7531853 * 8 H 3.0642784 1.7587348 * 1.7531853 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.78% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07976668E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9072 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 306.36%, TOTAL = 94.08% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305614714 -78.305614714 0.000438518 0.000166899 0.000000000 1.000000000 2 1 0 -78.305615123 -0.000000408 0.000198024 0.000055244 0.000000000 1.000000000 3 2 0 -78.305615166 -0.000000043 0.000005758 0.000003902 0.000000000 1.000000000 4 3 0 -78.305615166 0.000000000 0.000002387 0.000000613 0.000000000 1.000000000 5 4 0 -78.305615166 0.000000000 0.000000159 0.000000088 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3056151662 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.98% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.77% NSERCH= 6 ENERGY= -78.3056152 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001242 0.0023648 -0.0016055 2 C 6.0 0.0001048 -0.0033310 -0.0000608 3 H 1.0 -0.0000783 -0.0015962 0.0013613 4 H 1.0 -0.0000288 0.0001143 0.0000754 5 H 1.0 -0.0000476 0.0000708 -0.0000947 6 H 1.0 -0.0000476 0.0000368 0.0000453 7 H 1.0 0.0000129 0.0022838 0.0002953 8 H 1.0 -0.0000395 0.0000566 -0.0000163 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5388903 0.0000322 2 STRETCH 3 1 1.0859548 0.0000051 3 BEND 3 1 2 110.7600966 0.0001625 4 STRETCH 4 1 1.0857706 -0.0000231 5 BEND 4 1 2 110.9942508 0.0000821 6 TORSION 4 1 2 3 120.6676093 -0.0002531 7 STRETCH 5 1 1.0861276 -0.0000661 8 BEND 5 1 2 110.6420494 0.0001558 9 TORSION 5 1 2 3 -119.2999020 -0.0001503 10 STRETCH 6 2 1.0856817 -0.0000696 11 BEND 6 2 1 111.0176521 -0.0000499 12 TORSION 6 2 1 3 166.7182072 -0.0000295 13 STRETCH 7 2 1.0860493 0.0000985 14 BEND 7 2 1 110.7408131 -0.0000576 15 TORSION 7 2 1 3 45.9183600 -0.0044156 16 STRETCH 8 2 1.0862616 0.0000406 17 BEND 8 2 1 110.5469907 -0.0001181 18 TORSION 8 2 1 3 -73.2642699 0.0000163 MAXIMUM GRADIENT = 0.0002531 RMS GRADIENT = 0.0001020 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000013705 PREDICTED ENERGY CHANGE WAS -0.0000012844 RATIO= 1.067 GDIIS STEP HAS LENGTH = 0.002344 RADIUS OF STEP TAKEN= 0.00234 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000046 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1311.04%, TOTAL = 94.18% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7694256092 0.0013027194 -0.0002135775 C 6.0 0.7694207621 -0.0016560467 -0.0006395189 H 1.0 -1.1528290908 0.6691030048 0.7654997352 H 1.0 -1.1581646880 0.3181956452 -0.9631921605 H 1.0 -1.1530840076 -0.9932303889 0.2083470030 H 1.0 1.1570667741 -0.8257435487 -0.5916617799 H 1.0 1.1543781669 -0.0883095672 1.0110977216 H 1.0 1.1526905588 0.9241919399 -0.4199327778 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9080037 1.5388493 2 STRETCH 3 1 2.0521350 1.0859431 3 BEND 3 1 2 1.9331085 110.7589597 4 STRETCH 4 1 2.0517822 1.0857564 5 BEND 4 1 2 1.9372965 110.9989148 6 TORSION 4 1 2 3 2.1076908 120.7617879 7 STRETCH 5 1 2.0525831 1.0861802 8 BEND 5 1 2 1.9299799 110.5797016 9 TORSION 5 1 2 3 -2.0810571 -119.2357909 10 STRETCH 6 2 2.0516343 1.0856781 11 BEND 6 2 1 1.9376323 111.0181535 12 TORSION 6 2 1 3 2.9100275 166.7322928 13 STRETCH 7 2 2.0521706 1.0859619 14 BEND 7 2 1 1.9330473 110.7554544 15 TORSION 7 2 1 3 0.8014266 45.9183600 16 STRETCH 8 2 2.0526785 1.0862307 17 BEND 8 2 1 1.9297675 110.5675344 18 TORSION 8 2 1 3 -1.2789234 -73.2769134 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5388493 H 1 1.0859431 2 110.7589597 H 1 1.0857564 2 110.9989148 3 120.7617879 0 H 1 1.0861802 2 110.5797016 3 -119.2357909 0 H 2 1.0856781 1 111.0181535 3 166.7322928 0 H 2 1.0859619 1 110.7554544 3 45.9183600 0 H 2 1.0862307 1 110.5675344 3 -73.2769134 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5388493 * 1.0859431 * 1.0857564 * 2 C 1.5388493 * 0.0000000 2.1753003 * 2.1781640 * 3 H 1.0859431 * 2.1753003 * 0.0000000 1.7639558 * 4 H 1.0857564 * 2.1781640 * 1.7639558 * 0.0000000 5 H 1.0861802 * 2.1732279 * 1.7532175 * 1.7585130 * 6 H 2.1783456 * 1.0856781 * 3.0679101 2.6090091 * 7 H 2.1752705 * 1.0859619 * 2.4407371 * 3.0677225 8 H 2.1731128 * 1.0862307 * 2.6049456 * 2.4499825 * H H H H 1 C 1.0861802 * 2.1783456 * 2.1752705 * 2.1731128 * 2 C 2.1732279 * 1.0856781 * 1.0859619 * 1.0862307 * 3 H 1.7532175 * 3.0679101 2.4407371 * 2.6049456 * 4 H 1.7585130 * 2.6090091 * 3.0677225 2.4499825 * 5 H 0.0000000 2.4504821 * 2.6053161 * 3.0639583 6 H 2.4504821 * 0.0000000 1.7642716 * 1.7583470 * 7 H 2.6053161 * 1.7642716 * 0.0000000 1.7530004 * 8 H 3.0639583 1.7583470 * 1.7530004 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.16% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07981110E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9067 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.03% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305615466 -78.305615466 0.000285170 0.000104309 0.000000000 1.000000000 2 1 0 -78.305615632 -0.000000166 0.000128165 0.000034419 0.000000000 1.000000000 3 2 0 -78.305615651 -0.000000018 0.000003638 0.000002078 0.000000000 1.000000000 4 3 0 -78.305615651 0.000000000 0.000001322 0.000000460 0.000000000 1.000000000 5 4 0 -78.305615651 0.000000000 0.000000107 0.000000061 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3056156506 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.88% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 246.19%, TOTAL = 94.15% NSERCH= 7 ENERGY= -78.3056157 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000078 0.0026659 -0.0017408 2 C 6.0 -0.0000011 -0.0034034 0.0000996 3 H 1.0 -0.0000329 -0.0016833 0.0014614 4 H 1.0 0.0000171 0.0000271 0.0000182 5 H 1.0 0.0000311 0.0000169 -0.0000448 6 H 1.0 -0.0000215 0.0000813 0.0000135 7 H 1.0 0.0000202 0.0023034 0.0002155 8 H 1.0 -0.0000051 -0.0000079 -0.0000227 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5388493 -0.0000056 2 STRETCH 3 1 1.0859431 0.0000070 3 BEND 3 1 2 110.7589597 0.0000606 4 STRETCH 4 1 1.0857564 -0.0000144 5 BEND 4 1 2 110.9989148 -0.0000261 6 TORSION 4 1 2 3 120.7617879 -0.0000603 7 STRETCH 5 1 1.0861802 -0.0000351 8 BEND 5 1 2 110.5797016 -0.0000411 9 TORSION 5 1 2 3 -119.2357909 -0.0000776 10 STRETCH 6 2 1.0856781 -0.0000768 11 BEND 6 2 1 111.0181535 0.0000130 12 TORSION 6 2 1 3 166.7322928 0.0000697 13 STRETCH 7 2 1.0859619 0.0000241 14 BEND 7 2 1 110.7554544 0.0000157 15 TORSION 7 2 1 3 45.9183600 -0.0044393 16 STRETCH 8 2 1.0862307 0.0000003 17 BEND 8 2 1 110.5675344 -0.0000113 18 TORSION 8 2 1 3 -73.2769134 -0.0000460 MAXIMUM GRADIENT = 0.0000776 RMS GRADIENT = 0.0000416 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000004844 PREDICTED ENERGY CHANGE WAS -0.0000004176 RATIO= 1.160 GDIIS STEP HAS LENGTH = 0.001029 RADIUS OF STEP TAKEN= 0.00103 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.12% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7694261687 0.0013305708 -0.0002580885 C 6.0 0.7694298681 -0.0016244858 -0.0006484086 H 1.0 -1.1527057507 0.6689373326 0.7656410757 H 1.0 -1.1583874836 0.3178962068 -0.9632582942 H 1.0 -1.1530882033 -0.9931772471 0.2086712245 H 1.0 1.1570495448 -0.8258870847 -0.5916437022 H 1.0 1.1542582632 -0.0885471704 1.0110550370 H 1.0 1.1528295808 0.9242776362 -0.4196717654 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9080219 1.5388589 2 STRETCH 3 1 2.0520751 1.0859114 3 BEND 3 1 2 1.9329782 110.7514925 4 STRETCH 4 1 2.0517885 1.0857597 5 BEND 4 1 2 1.9375352 111.0125915 6 TORSION 4 1 2 3 2.1082699 120.7949651 7 STRETCH 5 1 2.0526756 1.0862292 8 BEND 5 1 2 1.9299643 110.5788081 9 TORSION 5 1 2 3 -2.0804196 -119.1992637 10 STRETCH 6 2 2.0518400 1.0857869 11 BEND 6 2 1 1.9375527 111.0135908 12 TORSION 6 2 1 3 2.9096430 166.7102617 13 STRETCH 7 2 2.0520653 1.0859062 14 BEND 7 2 1 1.9329631 110.7506285 15 TORSION 7 2 1 3 0.8014266 45.9183600 16 STRETCH 8 2 2.0526555 1.0862185 17 BEND 8 2 1 1.9298920 110.5746646 18 TORSION 8 2 1 3 -1.2789366 -73.2776717 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5388589 H 1 1.0859114 2 110.7514925 H 1 1.0857597 2 111.0125915 3 120.7949651 0 H 1 1.0862292 2 110.5788081 3 -119.1992637 0 H 2 1.0857869 1 111.0135908 3 166.7102617 0 H 2 1.0859062 1 110.7506285 3 45.9183600 0 H 2 1.0862185 1 110.5746646 3 -73.2776717 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5388589 * 1.0859114 * 1.0857597 * 2 C 1.5388589 * 0.0000000 2.1751915 * 2.1783459 * 3 H 1.0859114 * 2.1751915 * 0.0000000 1.7641868 * 4 H 1.0857597 * 2.1783459 * 1.7641868 * 0.0000000 5 H 1.0862292 * 2.1732619 * 1.7529519 * 1.7585109 * 6 H 2.1783789 * 1.0857869 * 3.0678480 2.6091352 * 7 H 2.1751768 * 1.0859062 * 2.4405110 * 3.0678070 8 H 2.1732019 * 1.0862185 * 2.6049296 * 2.4504916 * H H H H 1 C 1.0862292 * 2.1783789 * 2.1751768 * 2.1732019 * 2 C 2.1732619 * 1.0857869 * 1.0859062 * 1.0862185 * 3 H 1.7529519 * 3.0678480 2.4405110 * 2.6049296 * 4 H 1.7585109 * 2.6091352 * 3.0678070 2.4504916 * 5 H 0.0000000 2.4505563 * 2.6049996 * 3.0640994 6 H 2.4505563 * 0.0000000 1.7641772 * 1.7585985 * 7 H 2.6049996 * 1.7641772 * 0.0000000 1.7529390 * 8 H 3.0640994 1.7585985 * 1.7529390 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.10% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07979274E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9068 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.94% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305615702 -78.305615702 0.000087831 0.000034094 0.000000000 1.000000000 2 1 0 -78.305615722 -0.000000020 0.000039340 0.000011089 0.000000000 1.000000000 3 2 0 -78.305615724 -0.000000002 0.000001492 0.000000882 0.000000000 1.000000000 4 3 0 -78.305615724 0.000000000 0.000000551 0.000000205 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3056157239 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 869.48%, TOTAL = 94.24% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.07% NSERCH= 8 ENERGY= -78.3056157 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000043 0.0027710 -0.0018080 2 C 6.0 0.0000027 -0.0032756 0.0001708 3 H 1.0 -0.0000092 -0.0017527 0.0014882 4 H 1.0 0.0000067 -0.0000078 -0.0000005 5 H 1.0 -0.0000064 -0.0000009 -0.0000069 6 H 1.0 0.0000011 -0.0000220 -0.0000089 7 H 1.0 0.0000085 0.0022908 0.0001606 8 H 1.0 -0.0000076 -0.0000028 0.0000048 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5388589 0.0000065 2 STRETCH 3 1 1.0859114 -0.0000247 3 BEND 3 1 2 110.7514925 0.0000329 4 STRETCH 4 1 1.0857597 -0.0000042 5 BEND 4 1 2 111.0125915 -0.0000114 6 TORSION 4 1 2 3 120.7949651 0.0000145 7 STRETCH 5 1 1.0862292 0.0000017 8 BEND 5 1 2 110.5788081 0.0000127 9 TORSION 5 1 2 3 -119.1992637 -0.0000134 10 STRETCH 6 2 1.0857869 0.0000220 11 BEND 6 2 1 111.0135908 -0.0000149 12 TORSION 6 2 1 3 166.7102617 -0.0000107 13 STRETCH 7 2 1.0859062 -0.0000307 14 BEND 7 2 1 110.7506285 0.0000327 15 TORSION 7 2 1 3 45.9183600 -0.0044063 16 STRETCH 8 2 1.0862185 -0.0000069 17 BEND 8 2 1 110.5746646 -0.0000114 18 TORSION 8 2 1 3 -73.2776717 0.0000062 MAXIMUM GRADIENT = 0.0000329 RMS GRADIENT = 0.0000174 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7694261687 0.0013305708 -0.0002580885 C 6.0 0.7694298681 -0.0016244858 -0.0006484086 H 1.0 -1.1527057507 0.6689373326 0.7656410757 H 1.0 -1.1583874836 0.3178962068 -0.9632582942 H 1.0 -1.1530882033 -0.9931772471 0.2086712245 H 1.0 1.1570495448 -0.8258870847 -0.5916437022 H 1.0 1.1542582632 -0.0885471704 1.0110550370 H 1.0 1.1528295808 0.9242776362 -0.4196717654 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9080219 1.5388589 2 STRETCH 3 1 2.0520751 1.0859114 3 BEND 3 1 2 1.9329782 110.7514925 4 STRETCH 4 1 2.0517885 1.0857597 5 BEND 4 1 2 1.9375352 111.0125915 6 TORSION 4 1 2 3 2.1082699 120.7949651 7 STRETCH 5 1 2.0526756 1.0862292 8 BEND 5 1 2 1.9299643 110.5788081 9 TORSION 5 1 2 3 -2.0804196 -119.1992637 10 STRETCH 6 2 2.0518400 1.0857869 11 BEND 6 2 1 1.9375527 111.0135908 12 TORSION 6 2 1 3 2.9096430 166.7102617 13 STRETCH 7 2 2.0520653 1.0859062 14 BEND 7 2 1 1.9329631 110.7506285 15 TORSION 7 2 1 3 0.8014266 45.9183600 16 STRETCH 8 2 2.0526555 1.0862185 17 BEND 8 2 1 1.9298920 110.5746646 18 TORSION 8 2 1 3 -1.2789366 -73.2776717 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5388589 H 1 1.0859114 2 110.7514925 H 1 1.0857597 2 111.0125915 3 120.7949651 0 H 1 1.0862292 2 110.5788081 3 -119.1992637 0 H 2 1.0857869 1 111.0135908 3 166.7102617 0 H 2 1.0859062 1 110.7506285 3 45.9183600 0 H 2 1.0862185 1 110.5746646 3 -73.2776717 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5388589 * 1.0859114 * 1.0857597 * 2 C 1.5388589 * 0.0000000 2.1751915 * 2.1783459 * 3 H 1.0859114 * 2.1751915 * 0.0000000 1.7641868 * 4 H 1.0857597 * 2.1783459 * 1.7641868 * 0.0000000 5 H 1.0862292 * 2.1732619 * 1.7529519 * 1.7585109 * 6 H 2.1783789 * 1.0857869 * 3.0678480 2.6091352 * 7 H 2.1751768 * 1.0859062 * 2.4405110 * 3.0678070 8 H 2.1732019 * 1.0862185 * 2.6049296 * 2.4504916 * H H H H 1 C 1.0862292 * 2.1783789 * 2.1751768 * 2.1732019 * 2 C 2.1732619 * 1.0857869 * 1.0859062 * 1.0862185 * 3 H 1.7529519 * 3.0678480 2.4405110 * 2.6049296 * 4 H 1.7585109 * 2.6091352 * 3.0678070 2.4504916 * 5 H 0.0000000 2.4505563 * 2.6049996 * 3.0640994 6 H 2.4505563 * 0.0000000 1.7641772 * 1.7585985 * 7 H 2.6049996 * 1.7641772 * 0.0000000 1.7529390 * 8 H 3.0640994 1.7585985 * 1.7529390 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2592683477 ELECTRONIC ENERGY = -120.5648840716 TOTAL ENERGY = -78.3056157239 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0353 -11.0350 -0.9807 -0.8123 -0.5727 A A A A A 1 C 1 S 0.698294 0.704519 0.165516 -0.145588 0.000281 2 C 1 S 0.030616 0.022898 -0.454723 0.437541 -0.001053 3 C 1 X 0.002673 -0.003295 -0.058196 -0.148207 0.000947 4 C 1 Y -0.000036 -0.000025 0.000581 -0.000816 0.122866 5 C 1 Z 0.000030 0.000030 -0.000587 0.000876 0.381235 6 C 2 S -0.703811 0.699008 0.165515 0.145589 0.000288 7 C 2 S -0.030795 0.022657 -0.454722 -0.437546 -0.001079 8 C 2 X 0.002647 0.003315 0.058198 -0.148198 -0.000288 9 C 2 Y -0.000049 0.000037 -0.000853 -0.001107 0.126171 10 C 2 Z -0.000008 0.000005 -0.000229 -0.000006 0.380130 11 H 3 S -0.004997 -0.004936 -0.111902 0.168971 0.286781 12 H 4 S -0.004991 -0.004933 -0.111693 0.169043 -0.252170 13 H 5 S -0.004994 -0.004944 -0.111827 0.169125 -0.034658 14 H 6 S 0.005029 -0.004893 -0.111686 -0.169033 -0.252300 15 H 7 S 0.005035 -0.004897 -0.111903 -0.168978 0.286657 16 H 8 S 0.005033 -0.004904 -0.111832 -0.169125 -0.034422 6 7 8 9 10 -0.5710 -0.4716 -0.4611 -0.4591 0.6516 A A A A A 1 C 1 S 0.000519 0.021703 -0.000091 0.001015 -0.006178 2 C 1 S -0.001752 -0.091625 0.000291 -0.004207 0.036315 3 C 1 X 0.000577 -0.540407 -0.000948 -0.014824 0.034012 4 C 1 Y -0.380073 0.010597 -0.132529 -0.386828 0.671611 5 C 1 Z 0.128408 -0.002143 -0.384366 0.126313 -0.254344 6 C 2 S -0.000520 0.021699 0.000090 0.001013 0.006187 7 C 2 S 0.001760 -0.091607 -0.000290 -0.004199 -0.036364 8 C 2 X 0.000605 0.540411 -0.000392 0.014815 0.034010 9 C 2 Y -0.382526 -0.010027 0.120512 0.386565 0.692722 10 C 2 Z 0.121034 0.003763 0.388327 -0.126985 -0.188787 11 H 3 S -0.120999 0.148244 -0.358630 -0.152602 -0.269657 12 H 4 S -0.189845 0.150784 0.310715 -0.226691 -0.448182 13 H 5 S 0.310886 0.133176 0.047427 0.391840 0.705360 14 H 6 S 0.189686 0.150695 -0.311109 -0.226208 0.450057 15 H 7 S 0.121249 0.148332 0.358389 -0.153114 0.267334 16 H 8 S -0.310946 0.133184 -0.046894 0.391868 -0.704827 11 12 13 14 15 0.6535 0.6862 0.7368 0.7822 0.7901 A A A A A 1 C 1 S -0.000360 -0.094577 0.149527 -0.179263 0.003776 2 C 1 S 0.002350 0.543288 -0.968380 1.142937 -0.024496 3 C 1 X -0.002990 0.984196 0.441311 -0.189178 0.010448 4 C 1 Y -0.272168 -0.028350 -0.019382 -0.035808 0.792684 5 C 1 Z -0.667640 0.004399 0.003395 -0.058765 -0.310505 6 C 2 S -0.000379 0.094535 0.149609 0.179207 0.003953 7 C 2 S 0.002462 -0.543023 -0.968882 -1.142564 -0.025633 8 C 2 X 0.001917 0.984325 -0.441095 -0.188881 -0.010506 9 C 2 Y -0.172084 -0.025842 0.017918 0.006611 -0.823090 10 C 2 Z -0.700338 0.011564 -0.007643 0.068484 0.217936 11 H 3 S 0.671269 0.083687 0.529426 -0.485707 -0.214024 12 H 4 S -0.554017 0.085293 0.532808 -0.579231 -0.436404 13 H 5 S -0.120406 0.042151 0.503314 -0.559954 0.691973 14 H 6 S -0.552637 -0.085377 0.533157 0.579318 -0.435630 15 H 7 S 0.672192 -0.083772 0.529273 0.485872 -0.214036 16 H 8 S -0.122974 -0.042402 0.503566 0.559100 0.692645 16 0.7946 A 1 C 1 S 0.014989 2 C 1 S -0.095682 3 C 1 X 0.008240 4 C 1 Y -0.290734 5 C 1 Z -0.800734 6 C 2 S -0.015054 7 C 2 S 0.096121 8 C 2 X 0.009851 9 C 2 Y 0.238499 10 C 2 Z 0.817697 11 H 3 S 0.687837 12 H 4 S -0.491344 13 H 5 S -0.065017 14 H 6 S 0.491290 15 H 7 S -0.687839 16 H 8 S 0.064362 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.3321457888 TWO ELECTRON ENERGY = 67.7672617172 NUCLEAR REPULSION ENERGY = 42.2592683477 ------------------ TOTAL ENERGY = -78.3056157239 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7672617172 NUCLEUS-ELECTRON POTENTIAL ENERGY = -266.0053515480 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2592683477 ------------------ TOTAL POTENTIAL ENERGY = -155.9788214830 TOTAL KINETIC ENERGY = 77.6732057591 VIRIAL RATIO (V/T) = 2.0081419321 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.993499 1.009475 0.721242 0.577745 0.560412 2 1.009255 0.993718 0.721239 0.577742 0.560347 3 -0.000455 -0.000536 0.093071 0.140581 0.246131 4 -0.000455 -0.000536 0.092617 0.140674 0.189888 5 -0.000455 -0.000537 0.093073 0.141006 0.003634 6 -0.000463 -0.000528 0.092606 0.140658 0.190087 7 -0.000463 -0.000528 0.093073 0.140592 0.245917 8 -0.000462 -0.000529 0.093079 0.141003 0.003585 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.561094 0.835425 0.457882 0.458274 2 0.561197 0.835430 0.457938 0.458178 3 0.043325 0.057814 0.306363 0.055277 4 0.107528 0.059702 0.230409 0.121532 5 0.287945 0.047055 0.005291 0.365014 6 0.107352 0.059635 0.230998 0.121017 7 0.043505 0.057880 0.305947 0.055648 8 0.288053 0.047060 0.005172 0.365060 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18144 1.01086 3 C 1 X 0.96424 1.00056 4 C 1 Y 1.01933 1.04439 5 C 1 Z 1.01803 1.04284 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18145 1.01086 8 C 2 X 0.96423 1.00056 9 C 2 Y 1.01878 1.04372 10 C 2 Z 1.01858 1.04350 11 H 3 S 0.94157 0.97193 12 H 4 S 0.94136 0.97178 13 H 5 S 0.94203 0.97231 14 H 6 S 0.94136 0.97178 15 H 7 S 0.94157 0.97193 16 H 8 S 0.94202 0.97231 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7195164 2 0.3619730 4.7195105 3 0.3850108 -0.0204170 0.6237721 4 0.3852782 -0.0203217 -0.0217564 0.6227987 5 0.3845462 -0.0205356 -0.0224026 -0.0221014 0.6250669 6 -0.0203201 0.3852746 0.0018041 -0.0008975 -0.0034434 7 -0.0204175 0.3850098 -0.0035037 0.0018042 -0.0009369 8 -0.0205391 0.3845504 -0.0009370 -0.0034440 0.0018322 6 7 8 6 0.6227981 7 -0.0217578 0.6237754 8 -0.0220962 -0.0224033 0.6250577 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.175048 -0.175048 6.083974 -0.083974 2 C 6.175044 -0.175044 6.083971 -0.083971 3 H 0.941570 0.058430 0.971934 0.028066 4 H 0.941360 0.058640 0.971782 0.028218 5 H 0.942025 0.057975 0.972313 0.027687 6 H 0.941362 0.058638 0.971782 0.028218 7 H 0.941570 0.058430 0.971934 0.028066 8 H 0.942021 0.057979 0.972310 0.027690 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.539 1.009 1 3 1.086 0.984 1 4 1.086 0.984 1 5 1.086 0.984 2 6 1.086 0.984 2 7 1.086 0.984 2 8 1.086 0.984 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000005 0.000994 0.003029 0.003188 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.00% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.99% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3056157239 4.311561239E-06 2.770973233E-03-1.808025839E-03 2.744272612E-06-3.275557427E-03 1.707922569E-04-9.235370826E-06-1.752740560E-03 1.488191831E-03 6.675182028E-06 -7.824149979E-06-5.064309681E-07-6.372976911E-06-8.648411812E-07-6.946910826E-06 1.059963819E-06-2.203455600E-05-8.938964604E-06 8.460368212E-06 2.290823422E-03 1.606471284E-04-7.643000097E-06-2.775120260E-06 4.786929678E-06 4.791298525E-06 9.936538560E-04 3.028743717E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.98% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -14.08839 COORD 2= 0.00000 HAS ENERGY VALUE -78.3056157239 C -0.7694261687 0.0013305708 -0.0002580885 C 0.7694298681 -0.0016244858 -0.0006484086 H -1.1527057507 0.6689373326 0.7656410757 H -1.1583874836 0.3178962068 -0.9632582942 H -1.1530882033 -0.9931772471 0.2086712245 H 1.1570495448 -0.8258870847 -0.5916437022 H 1.1542582632 -0.0885471704 1.0110550370 H 1.1528295808 0.9242776362 -0.4196717654 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00548578 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001416 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.8548550 48.9795840 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7658487181 0.0003184121 0.0000337897 C 6.0 0.7657259844 -0.0135712295 -0.0019748664 H 1.0 -1.1571679243 0.7557430655 0.7197985136 H 1.0 -1.1640503035 0.2510219859 -1.0101661943 H 1.0 -1.1737637221 -0.9947726100 0.2919197552 H 1.0 1.1570427154 -0.7693174476 -0.7214032893 H 1.0 1.1657596159 -0.0663956770 1.0368241838 H 1.0 1.1736409883 0.9815197926 -0.2938608318 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.8548550 48.9795840 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 48.9795840 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.93% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04874708E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9093 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 292.77%, TOTAL = 94.22% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.294328536 -78.294328536 0.029366764 0.018091806 0.000000000 1.000000000 2 1 0 -78.297203269 -0.002874733 0.015351278 0.006440808 0.000000000 1.000000000 3 2 0 -78.297576822 -0.000373552 0.000792144 0.000427775 0.000000000 1.000000000 4 3 0 -78.297578062 -0.000001240 0.000131392 0.000083931 0.000000000 1.000000000 5 4 0 -78.297578116 -0.000000054 0.000020837 0.000011836 0.000000000 1.000000000 6 5 0 -78.297578117 -0.000000001 0.000003786 0.000001460 0.000000000 1.000000000 7 6 0 -78.297578118 0.000000000 0.000001134 0.000000298 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2975781175 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.08% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.04% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 252.46%, TOTAL = 94.31% NSERCH= 0 ENERGY= -78.2975781 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0293720 -0.0003183 -0.0000897 2 C 6.0 -0.0296010 -0.0321364 -0.0052097 3 H 1.0 -0.0084645 0.0159108 0.0153212 4 H 1.0 -0.0084692 0.0056991 -0.0210997 5 H 1.0 -0.0085896 -0.0207674 0.0059360 6 H 1.0 0.0028409 -0.0117033 -0.0259257 7 H 1.0 0.0082659 0.0239567 0.0225181 8 H 1.0 0.0146455 0.0193587 0.0085495 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0038437 2 STRETCH 3 1 1.1143870 0.0236537 3 BEND 3 1 2 110.9854990 0.0003550 4 STRETCH 4 1 1.1144150 0.0234349 5 BEND 4 1 2 110.9869450 0.0002244 6 TORSION 4 1 2 3 119.9932530 -0.0008811 7 STRETCH 5 1 1.1143600 0.0232438 8 BEND 5 1 2 110.9948120 0.0001824 9 TORSION 5 1 2 3 -120.0061940 -0.0002942 10 STRETCH 6 2 1.1143870 0.0256716 11 BEND 6 2 1 110.9854990 -0.0140131 12 TORSION 6 2 1 3 179.9743770 0.0209813 13 STRETCH 7 2 1.1144150 0.0228218 14 BEND 7 2 1 110.9869450 -0.0003495 15 TORSION 7 2 1 3 48.9795840 -0.0492916 16 STRETCH 8 2 1.1143600 0.0204083 17 BEND 8 2 1 110.9948120 0.0161186 18 TORSION 8 2 1 3 -59.9938060 0.0269033 MAXIMUM GRADIENT = 0.0269033 RMS GRADIENT = 0.0164679 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.240224 RADIUS OF STEP TAKEN= 0.24022 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00324596 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000546 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.26% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7684026847 0.0041512232 0.0005934197 C 6.0 0.7686859815 -0.0139936564 -0.0007173147 H 1.0 -1.1433819125 0.7121115555 0.7196368738 H 1.0 -1.1507187506 0.2760969173 -0.9687008842 H 1.0 -1.1647523309 -0.9653611837 0.2518974776 H 1.0 1.2060535992 -0.7581888305 -0.6385062049 H 1.0 1.1561816459 -0.0991139078 1.0014650832 H 1.0 1.0932445823 0.9516476962 -0.3643170803 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9048800 1.5371963 2 STRETCH 3 1 2.0342801 1.0764947 3 BEND 3 1 2 1.9354669 110.8940868 4 STRETCH 4 1 2.0349916 1.0768712 5 BEND 4 1 2 1.9360791 110.9291598 6 TORSION 4 1 2 3 2.0978018 120.1951880 7 STRETCH 5 1 2.0354737 1.0771263 8 BEND 5 1 2 1.9364053 110.9478528 9 TORSION 5 1 2 3 -2.0933263 -119.9387606 10 STRETCH 6 2 2.0281715 1.0732621 11 BEND 6 2 1 2.0000313 114.5933541 12 TORSION 6 2 1 3 3.0572204 175.1658277 13 STRETCH 7 2 2.0368477 1.0778534 14 BEND 7 2 1 1.9386580 111.0769237 15 TORSION 7 2 1 3 0.8548550 48.9795840 16 STRETCH 8 2 2.0440568 1.0816683 17 BEND 8 2 1 1.8647950 106.8448824 18 TORSION 8 2 1 3 -1.1547025 -66.1595821 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5371963 H 1 1.0764947 2 110.8940868 H 1 1.0768712 2 110.9291598 3 120.1951880 0 H 1 1.0771263 2 110.9478528 3 -119.9387606 0 H 2 1.0732621 1 114.5933541 3 175.1658277 0 H 2 1.0778534 1 111.0769237 3 48.9795840 0 H 2 1.0816683 1 106.8448824 3 -66.1595821 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5371963 * 1.0764947 * 1.0768712 * 2 C 1.5371963 * 0.0000000 2.1684424 * 2.1691610 * 3 H 1.0764947 * 2.1684424 * 0.0000000 1.7437451 * 4 H 1.0768712 * 2.1691610 * 1.7437451 * 0.0000000 5 H 1.0771263 * 2.1695848 * 1.7415946 * 1.7410559 * 6 H 2.2109021 * 1.0732621 * 3.0864515 2.5948317 * 7 H 2.1717349 * 1.0778534 * 2.4546907 * 3.0568164 8 H 2.1205282 * 1.0816683 * 2.4969645 * 2.4201281 * H H H H 1 C 1.0771263 * 2.2109021 * 2.1717349 * 2.1205282 * 2 C 2.1695848 * 1.0732621 * 1.0778534 * 1.0816683 * 3 H 1.7415946 * 3.0864515 2.4546907 * 2.4969645 * 4 H 1.7410559 * 2.5948317 * 3.0568164 2.4201281 * 5 H 0.0000000 2.5409565 * 2.5882369 * 3.0254245 6 H 2.5409565 * 0.0000000 1.7681552 * 1.7353520 * 7 H 2.5882369 * 1.7681552 * 0.0000000 1.7243613 * 8 H 3.0254245 1.7353520 * 1.7243613 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.23% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09102903E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.10% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303297868 -78.303297868 0.014451587 0.006530838 0.000000000 1.000000000 2 1 0 -78.304125930 -0.000828062 0.006268201 0.002055863 0.000000000 1.000000000 3 2 0 -78.304195015 -0.000069086 0.000545261 0.000481336 0.000000000 1.000000000 4 3 0 -78.304195506 -0.000000490 0.000102921 0.000038437 0.000000000 1.000000000 5 4 0 -78.304195522 -0.000000017 0.000014656 0.000008629 0.000000000 1.000000000 6 5 0 -78.304195523 0.000000000 0.000002208 0.000001393 0.000000000 1.000000000 7 6 0 -78.304195523 0.000000000 0.000000561 0.000000141 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3041955226 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.96% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.91% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 249.16%, TOTAL = 94.18% NSERCH= 1 ENERGY= -78.3041955 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0063094 0.0117535 0.0011509 2 C 6.0 0.0071328 -0.0278003 -0.0017448 3 H 1.0 0.0010012 -0.0064665 -0.0055876 4 H 1.0 0.0020369 -0.0020783 0.0078137 5 H 1.0 0.0038448 0.0074382 -0.0025050 6 H 1.0 0.0007033 0.0121728 0.0042304 7 H 1.0 -0.0023328 0.0080404 -0.0061210 8 H 1.0 -0.0060768 -0.0030598 0.0027634 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5371963 -0.0004471 2 STRETCH 3 1 1.0764947 -0.0083337 3 BEND 3 1 2 110.8940868 0.0041152 4 STRETCH 4 1 1.0768712 -0.0082812 5 BEND 4 1 2 110.9291598 0.0019685 6 TORSION 4 1 2 3 120.1951880 -0.0001856 7 STRETCH 5 1 1.0771263 -0.0086942 8 BEND 5 1 2 110.9478528 -0.0014178 9 TORSION 5 1 2 3 -119.9387606 -0.0010564 10 STRETCH 6 2 1.0732621 -0.0106679 11 BEND 6 2 1 114.5933541 0.0111430 12 TORSION 6 2 1 3 175.1658277 0.0087633 13 STRETCH 7 2 1.0778534 -0.0071649 14 BEND 7 2 1 111.0769237 0.0003368 15 TORSION 7 2 1 3 48.9795840 -0.0142472 16 STRETCH 8 2 1.0816683 -0.0054838 17 BEND 8 2 1 106.8448824 -0.0095113 18 TORSION 8 2 1 3 -66.1595821 0.0029028 MAXIMUM GRADIENT = 0.0111430 RMS GRADIENT = 0.0063813 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0066174050 PREDICTED ENERGY CHANGE WAS -0.0082878336 RATIO= 0.798 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.073631 RADIUS OF STEP TAKEN= 0.07363 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00043716 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000016 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.15% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7692198095 0.0013642484 -0.0000485651 C 6.0 0.7688704240 -0.0080403556 -0.0005476263 H 1.0 -1.1360788366 0.7097152180 0.7348898841 H 1.0 -1.1480211952 0.2820442755 -0.9772552706 H 1.0 -1.1685227230 -0.9776675673 0.2469882892 H 1.0 1.1791124080 -0.7853045552 -0.6354752764 H 1.0 1.1575445125 -0.1008004879 1.0077468083 H 1.0 1.1201259071 0.9515044616 -0.3697956164 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9066238 1.5381191 2 STRETCH 3 1 2.0497050 1.0846572 3 BEND 3 1 2 1.9203009 110.0251363 4 STRETCH 4 1 2.0503352 1.0849907 5 BEND 4 1 2 1.9288069 110.5124973 6 TORSION 4 1 2 3 2.0986576 120.2442223 7 STRETCH 5 1 2.0518748 1.0858054 8 BEND 5 1 2 1.9415328 111.2416358 9 TORSION 5 1 2 3 -2.0898028 -119.7368818 10 STRETCH 6 2 2.0489122 1.0842376 11 BEND 6 2 1 1.9637680 112.5156156 12 TORSION 6 2 1 3 3.0226986 173.1878701 13 STRETCH 7 2 2.0495730 1.0845873 14 BEND 7 2 1 1.9375382 111.0127597 15 TORSION 7 2 1 3 0.8548550 48.9795840 16 STRETCH 8 2 2.0531600 1.0864855 17 BEND 8 2 1 1.8944149 108.5419785 18 TORSION 8 2 1 3 -1.1718340 -67.1411404 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5381191 H 1 1.0846572 2 110.0251363 H 1 1.0849907 2 110.5124973 3 120.2442223 0 H 1 1.0858054 2 111.2416358 3 -119.7368818 0 H 2 1.0842376 1 112.5156156 3 173.1878701 0 H 2 1.0845873 1 111.0127597 3 48.9795840 0 H 2 1.0864855 1 108.5419785 3 -67.1411404 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5381191 * 1.0846572 * 1.0849907 * 2 C 1.5381191 * 0.0000000 2.1644568 * 2.1708479 * 3 H 1.0846572 * 2.1644568 * 0.0000000 1.7647907 * 4 H 1.0849907 * 2.1708479 * 1.7647907 * 0.0000000 5 H 1.0858054 * 2.1805832 * 1.7568043 * 1.7567204 * 6 H 2.1951340 * 1.0842376 * 3.0778394 2.5829436 * 7 H 2.1768119 * 1.0845873 * 2.4478755 * 3.0663393 8 H 2.1468830 * 1.0864855 * 2.5237377 * 2.4416542 * H H H H 1 C 1.0858054 * 2.1951340 * 2.1768119 * 2.1468830 * 2 C 2.1805832 * 1.0842376 * 1.0845873 * 1.0864855 * 3 H 1.7568043 * 3.0778394 2.4478755 * 2.5237377 * 4 H 1.7567204 * 2.5829436 * 3.0663393 2.4416542 * 5 H 0.0000000 2.5153799 * 2.5996612 * 3.0561478 6 H 2.5153799 * 0.0000000 1.7802218 * 1.7580019 * 7 H 2.5996612 * 1.7802218 * 0.0000000 1.7338884 * 8 H 3.0561478 1.7580019 * 1.7338884 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.13% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08144527E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.00% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305261700 -78.305261700 0.006143909 0.002758760 0.000000000 1.000000000 2 1 0 -78.305374285 -0.000112585 0.002849742 0.000974229 0.000000000 1.000000000 3 2 0 -78.305385794 -0.000011509 0.000160360 0.000104120 0.000000000 1.000000000 4 3 0 -78.305385852 -0.000000058 0.000041966 0.000014333 0.000000000 1.000000000 5 4 0 -78.305385855 -0.000000003 0.000005539 0.000002839 0.000000000 1.000000000 6 5 0 -78.305385855 0.000000000 0.000000956 0.000000323 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3053858549 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 340.72%, TOTAL = 94.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.26% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.10% NSERCH= 2 ENERGY= -78.3053859 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0017364 0.0058259 -0.0005821 2 C 6.0 0.0010667 -0.0147093 -0.0003164 3 H 1.0 0.0013859 -0.0015157 0.0007076 4 H 1.0 0.0009174 -0.0006584 0.0002826 5 H 1.0 -0.0000404 0.0003385 -0.0006062 6 H 1.0 0.0007130 0.0025313 -0.0014349 7 H 1.0 -0.0001861 0.0070933 -0.0005681 8 H 1.0 -0.0021202 0.0010944 0.0025174 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5381191 -0.0005022 2 STRETCH 3 1 1.0846572 -0.0009791 3 BEND 3 1 2 110.0251363 -0.0023117 4 STRETCH 4 1 1.0849907 -0.0007452 5 BEND 4 1 2 110.5124973 -0.0014454 6 TORSION 4 1 2 3 120.2442223 0.0010567 7 STRETCH 5 1 1.0858054 -0.0004283 8 BEND 5 1 2 111.2416358 0.0004346 9 TORSION 5 1 2 3 -119.7368818 -0.0009666 10 STRETCH 6 2 1.0842376 -0.0007046 11 BEND 6 2 1 112.5156156 0.0021464 12 TORSION 6 2 1 3 173.1878701 0.0051421 13 STRETCH 7 2 1.0845873 -0.0012015 14 BEND 7 2 1 111.0127597 0.0004426 15 TORSION 7 2 1 3 48.9795840 -0.0134177 16 STRETCH 8 2 1.0864855 -0.0005745 17 BEND 8 2 1 108.5419785 -0.0042120 18 TORSION 8 2 1 3 -67.1411404 0.0053281 MAXIMUM GRADIENT = 0.0053281 RMS GRADIENT = 0.0022517 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0011903323 PREDICTED ENERGY CHANGE WAS -0.0009438273 RATIO= 1.261 NR STEP HAS LENGTH = 0.069484 RADIUS OF STEP TAKEN= 0.06948 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00040771 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.07% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7696995678 -0.0000679272 -0.0004926244 C 6.0 0.7698913202 -0.0029466219 -0.0004691130 H 1.0 -1.1508518481 0.6960825361 0.7428171928 H 1.0 -1.1570034444 0.2970732308 -0.9719562102 H 1.0 -1.1642462768 -0.9845433770 0.2399533854 H 1.0 1.1642121886 -0.8041590091 -0.6202584062 H 1.0 1.1566383589 -0.1078828683 1.0104726379 H 1.0 1.1489678589 0.9393232852 -0.3895772871 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9094102 1.5395936 2 STRETCH 3 1 2.0548649 1.0873877 3 BEND 3 1 2 1.9301904 110.5917608 4 STRETCH 4 1 2.0545405 1.0872160 5 BEND 4 1 2 1.9355922 110.9012612 6 TORSION 4 1 2 3 2.0933080 119.9377146 7 STRETCH 5 1 2.0550920 1.0875078 8 BEND 5 1 2 1.9402460 111.1679084 9 TORSION 5 1 2 3 -2.0835470 -119.3784503 10 STRETCH 6 2 2.0541323 1.0870000 11 BEND 6 2 1 1.9434943 111.3540224 12 TORSION 6 2 1 3 2.9817922 170.8441097 13 STRETCH 7 2 2.0550180 1.0874687 14 BEND 7 2 1 1.9346023 110.8445490 15 TORSION 7 2 1 3 0.8548550 48.9795840 16 STRETCH 8 2 2.0553556 1.0876474 17 BEND 8 2 1 1.9250633 110.2980036 18 TORSION 8 2 1 3 -1.2100228 -69.3292008 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5395936 H 1 1.0873877 2 110.5917608 H 1 1.0872160 2 110.9012612 3 119.9377146 0 H 1 1.0875078 2 111.1679084 3 -119.3784503 0 H 2 1.0870000 1 111.3540224 3 170.8441097 0 H 2 1.0874687 1 110.8445490 3 48.9795840 0 H 2 1.0876474 1 110.2980036 3 -69.3292008 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5395936 * 1.0873877 * 1.0872160 * 2 C 1.5395936 * 0.0000000 2.1749415 * 2.1786974 * 3 H 1.0873877 * 2.1749415 * 0.0000000 1.7605948 * 4 H 1.0872160 * 2.1786974 * 1.7605948 * 0.0000000 5 H 1.0875078 * 2.1822519 * 1.7542961 * 1.7638930 * 6 H 2.1841902 * 1.0870000 * 3.0770475 2.5931536 * 7 H 2.1781764 * 1.0874687 * 2.4581519 * 3.0735894 8 H 2.1714344 * 1.0876474 * 2.5750056 * 2.4635653 * H H H H 1 C 1.0875078 * 2.1841902 * 2.1781764 * 2.1714344 * 2 C 2.1822519 * 1.0870000 * 1.0874687 * 1.0876474 * 3 H 1.7542961 * 3.0770475 2.4581519 * 2.5750056 * 4 H 1.7638930 * 2.5931536 * 3.0735894 2.4635653 * 5 H 0.0000000 2.4888193 * 2.5978335 * 3.0738464 6 H 2.4888193 * 0.0000000 1.7731727 * 1.7587429 * 7 H 2.5978335 * 1.7731727 * 0.0000000 1.7483819 * 8 H 3.0738464 1.7587429 * 1.7483819 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.05% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07743862E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8964 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 308.59%, TOTAL = 94.35% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305580181 -78.305580181 0.007157453 0.003277222 0.000000000 1.000000000 2 1 0 -78.305738838 -0.000158657 0.003206984 0.001108121 0.000000000 1.000000000 3 2 0 -78.305756920 -0.000018083 0.000129746 0.000062315 0.000000000 1.000000000 4 3 0 -78.305756959 -0.000000039 0.000046405 0.000012988 0.000000000 1.000000000 5 4 0 -78.305756961 -0.000000002 0.000002008 0.000001119 0.000000000 1.000000000 6 5 0 -78.305756961 0.000000000 0.000000686 0.000000284 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3057569614 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.24% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.19% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.03% NSERCH= 3 ENERGY= -78.3057570 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0011913 0.0004999 -0.0018556 2 C 6.0 -0.0006966 -0.0055766 -0.0002804 3 H 1.0 -0.0008060 -0.0004483 0.0015838 4 H 1.0 -0.0005087 0.0013248 -0.0007086 5 H 1.0 -0.0012297 -0.0006380 0.0009002 6 H 1.0 0.0006374 -0.0000038 -0.0017040 7 H 1.0 0.0006478 0.0038059 0.0015690 8 H 1.0 0.0007644 0.0010362 0.0004955 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5395936 0.0013544 2 STRETCH 3 1 1.0873877 0.0010782 3 BEND 3 1 2 110.5917608 0.0009350 4 STRETCH 4 1 1.0872160 0.0011764 5 BEND 4 1 2 110.9012612 0.0002011 6 TORSION 4 1 2 3 119.9377146 -0.0020333 7 STRETCH 5 1 1.0875078 0.0012227 8 BEND 5 1 2 111.1679084 0.0017342 9 TORSION 5 1 2 3 -119.3784503 0.0013850 10 STRETCH 6 2 1.0870000 0.0012057 11 BEND 6 2 1 111.3540224 0.0004376 12 TORSION 6 2 1 3 170.8441097 0.0025745 13 STRETCH 7 2 1.0874687 0.0013217 14 BEND 7 2 1 110.8445490 0.0003746 15 TORSION 7 2 1 3 48.9795840 -0.0075820 16 STRETCH 8 2 1.0876474 0.0009868 17 BEND 8 2 1 110.2980036 0.0009206 18 TORSION 8 2 1 3 -69.3292008 0.0016459 MAXIMUM GRADIENT = 0.0025745 RMS GRADIENT = 0.0013026 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003711066 PREDICTED ENERGY CHANGE WAS -0.0003275480 RATIO= 1.133 GDIIS STEP HAS LENGTH = 0.037176 RADIUS OF STEP TAKEN= 0.03718 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00011309 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.00% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7689814772 0.0003965024 -0.0003452974 C 6.0 0.7688270938 -0.0007352591 -0.0004209009 H 1.0 -1.1461035402 0.6907916854 0.7493180326 H 1.0 -1.1559247033 0.2965977245 -0.9711096334 H 1.0 -1.1531641485 -0.9897403429 0.2281701139 H 1.0 1.1530583420 -0.8151235821 -0.6081417676 H 1.0 1.1525326552 -0.1133536872 1.0094679038 H 1.0 1.1514396108 0.9348617975 -0.3985815873 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9060378 1.5378090 2 STRETCH 3 1 2.0535174 1.0866746 3 BEND 3 1 2 1.9257466 110.3371508 4 STRETCH 4 1 2.0526320 1.0862061 5 BEND 4 1 2 1.9351981 110.8786813 6 TORSION 4 1 2 3 2.1016412 120.4151715 7 STRETCH 5 1 2.0529303 1.0863639 8 BEND 5 1 2 1.9315509 110.6697144 9 TORSION 5 1 2 3 -2.0881331 -119.6412153 10 STRETCH 6 2 2.0529303 1.0863640 11 BEND 6 2 1 1.9329240 110.7483849 12 TORSION 6 2 1 3 2.9561083 169.3725292 13 STRETCH 7 2 2.0525838 1.0861806 14 BEND 7 2 1 1.9318838 110.6887888 15 TORSION 7 2 1 3 0.8548550 48.9795840 16 STRETCH 8 2 2.0529995 1.0864005 17 BEND 8 2 1 1.9300416 110.5832378 18 TORSION 8 2 1 3 -1.2289467 -70.4134580 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5378090 H 1 1.0866746 2 110.3371508 H 1 1.0862061 2 110.8786813 3 120.4151715 0 H 1 1.0863639 2 110.6697144 3 -119.6412153 0 H 2 1.0863640 1 110.7483849 3 169.3725292 0 H 2 1.0861806 1 110.6887888 3 48.9795840 0 H 2 1.0864005 1 110.5832378 3 -70.4134580 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5378090 * 1.0866746 * 1.0862061 * 2 C 1.5378090 * 0.0000000 2.1696261 * 2.1760774 * 3 H 1.0866746 * 2.1696261 * 0.0000000 1.7650373 * 4 H 1.0862061 * 2.1760774 * 1.7650373 * 0.0000000 5 H 1.0863639 * 2.1735766 * 1.7594979 * 1.7586771 * 6 H 2.1745635 * 1.0863640 * 3.0653912 2.5882567 * 7 H 2.1736785 * 1.0861806 * 2.4490929 * 3.0691567 8 H 2.1725181 * 1.0864005 * 2.5799125 * 2.4615238 * H H H H 1 C 1.0863639 * 2.1745635 * 2.1736785 * 2.1725181 * 2 C 2.1735766 * 1.0863640 * 1.0861806 * 1.0864005 * 3 H 1.7594979 * 3.0653912 2.4490929 * 2.5799125 * 4 H 1.7586771 * 2.5882567 * 3.0691567 2.4615238 * 5 H 0.0000000 2.4593842 * 2.5874152 * 3.0672642 6 H 2.4593842 * 0.0000000 1.7632760 * 1.7624888 * 7 H 2.5874152 * 1.7632760 * 0.0000000 1.7553804 * 8 H 3.0672642 1.7624888 * 1.7553804 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1789.53%, TOTAL = 94.41% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07998869E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8968 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.27% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305771475 -78.305771475 0.003336819 0.001481292 0.000000000 1.000000000 2 1 0 -78.305807933 -0.000036458 0.001463070 0.000491078 0.000000000 1.000000000 3 2 0 -78.305811897 -0.000003964 0.000069999 0.000031676 0.000000000 1.000000000 4 3 0 -78.305811907 -0.000000010 0.000024817 0.000007204 0.000000000 1.000000000 5 4 0 -78.305811908 -0.000000001 0.000000944 0.000000755 0.000000000 1.000000000 6 5 0 -78.305811908 0.000000000 0.000000304 0.000000181 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3058119081 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.08% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.02% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.34%, TOTAL = 94.28% NSERCH= 4 ENERGY= -78.3058119 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000523 0.0007851 -0.0014239 2 C 6.0 -0.0002653 -0.0012170 0.0001928 3 H 1.0 0.0008668 -0.0003147 0.0017123 4 H 1.0 0.0000452 -0.0000346 -0.0003844 5 H 1.0 0.0000606 -0.0004468 -0.0005874 6 H 1.0 -0.0004803 -0.0008694 -0.0000007 7 H 1.0 -0.0000096 0.0016492 0.0003800 8 H 1.0 -0.0001650 0.0004482 0.0001113 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5378090 -0.0009203 2 STRETCH 3 1 1.0866746 0.0006806 3 BEND 3 1 2 110.3371508 -0.0024165 4 STRETCH 4 1 1.0862061 0.0003180 5 BEND 4 1 2 110.8786813 -0.0003484 6 TORSION 4 1 2 3 120.4151715 0.0002784 7 STRETCH 5 1 1.0863639 0.0002622 8 BEND 5 1 2 110.6697144 -0.0003368 9 TORSION 5 1 2 3 -119.6412153 -0.0012923 10 STRETCH 6 2 1.0863640 0.0004823 11 BEND 6 2 1 110.7483849 -0.0014281 12 TORSION 6 2 1 3 169.3725292 -0.0009977 13 STRETCH 7 2 1.0861806 0.0001789 14 BEND 7 2 1 110.6887888 -0.0001626 15 TORSION 7 2 1 3 48.9795840 -0.0032281 16 STRETCH 8 2 1.0864005 0.0002871 17 BEND 8 2 1 110.5832378 -0.0005839 18 TORSION 8 2 1 3 -70.4134580 0.0005339 MAXIMUM GRADIENT = 0.0024165 RMS GRADIENT = 0.0008608 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000549466 PREDICTED ENERGY CHANGE WAS -0.0000794208 RATIO= 0.692 GDIIS STEP HAS LENGTH = 0.008831 RADIUS OF STEP TAKEN= 0.00883 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000964 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.26% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7692608808 0.0007127372 -0.0001891917 C 6.0 0.7691916519 -0.0011574175 -0.0005030037 H 1.0 -1.1517525962 0.6893677853 0.7473593436 H 1.0 -1.1562779733 0.2963469476 -0.9708287730 H 1.0 -1.1543589970 -0.9882891178 0.2311357714 H 1.0 1.1569498152 -0.8121098290 -0.6099906690 H 1.0 1.1534287140 -0.1138616339 1.0089283129 H 1.0 1.1528353342 0.9338406582 -0.3983620641 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9072562 1.5384537 2 STRETCH 3 1 2.0522239 1.0859901 3 BEND 3 1 2 1.9316965 110.6780542 4 STRETCH 4 1 2.0521791 1.0859664 5 BEND 4 1 2 1.9353461 110.8871638 6 TORSION 4 1 2 3 2.1022788 120.4517051 7 STRETCH 5 1 2.0527127 1.0862488 8 BEND 5 1 2 1.9320609 110.6989368 9 TORSION 5 1 2 3 -2.0853393 -119.4811401 10 STRETCH 6 2 2.0523117 1.0860366 11 BEND 6 2 1 1.9369873 110.9811999 12 TORSION 6 2 1 3 2.9596487 169.5753785 13 STRETCH 7 2 2.0521520 1.0859521 14 BEND 7 2 1 1.9323858 110.7175491 15 TORSION 7 2 1 3 0.8548550 48.9795840 16 STRETCH 8 2 2.0525033 1.0861380 17 BEND 8 2 1 1.9307664 110.6247633 18 TORSION 8 2 1 3 -1.2287262 -70.4008238 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5384537 H 1 1.0859901 2 110.6780542 H 1 1.0859664 2 110.8871638 3 120.4517051 0 H 1 1.0862488 2 110.6989368 3 -119.4811401 0 H 2 1.0860366 1 110.9811999 3 169.5753785 0 H 2 1.0859521 1 110.7175491 3 48.9795840 0 H 2 1.0861380 1 110.6247633 3 -70.4008238 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5384537 * 1.0859901 * 1.0859664 * 2 C 1.5384537 * 0.0000000 2.1739710 * 2.1765740 * 3 H 1.0859901 * 2.1739710 * 0.0000000 1.7625709 * 4 H 1.0859664 * 2.1765740 * 1.7625709 * 0.0000000 5 H 1.0862488 * 2.1744270 * 1.7552852 * 1.7592647 * 6 H 2.1778030 * 1.0860366 * 3.0703324 2.5903481 * 7 H 2.1744380 * 1.0859521 * 2.4550879 * 3.0696016 8 H 2.1734128 * 1.0861380 * 2.5852602 * 2.4629496 * H H H H 1 C 1.0862488 * 2.1778030 * 2.1744380 * 2.1734128 * 2 C 2.1744270 * 1.0860366 * 1.0859521 * 1.0861380 * 3 H 1.7552852 * 3.0703324 2.4550879 * 2.5852602 * 4 H 1.7592647 * 2.5903481 * 3.0696016 2.4629496 * 5 H 0.0000000 2.4659037 * 2.5875604 * 3.0682236 6 H 2.4659037 * 0.0000000 1.7630830 * 1.7587344 * 7 H 2.5875604 * 1.7630830 * 0.0000000 1.7544648 * 8 H 3.0682236 1.7587344 * 1.7544648 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.23% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07978060E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9052 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.10% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305826334 -78.305826334 0.000636032 0.000315359 0.000000000 1.000000000 2 1 0 -78.305827650 -0.000001316 0.000268798 0.000086141 0.000000000 1.000000000 3 2 0 -78.305827773 -0.000000123 0.000008471 0.000008766 0.000000000 1.000000000 4 3 0 -78.305827774 0.000000000 0.000003001 0.000002010 0.000000000 1.000000000 5 4 0 -78.305827774 0.000000000 0.000000266 0.000000246 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3058277738 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 258.97%, TOTAL = 94.37% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.32% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.16% NSERCH= 5 ENERGY= -78.3058278 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000335 0.0015856 -0.0010979 2 C 6.0 -0.0001202 -0.0021069 0.0000187 3 H 1.0 0.0000705 -0.0011657 0.0011148 4 H 1.0 0.0000488 0.0002023 -0.0000607 5 H 1.0 -0.0001214 -0.0000710 -0.0000725 6 H 1.0 0.0001258 -0.0001315 -0.0000511 7 H 1.0 -0.0000336 0.0017723 0.0001745 8 H 1.0 0.0000637 -0.0000851 -0.0000258 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5384537 0.0000363 2 STRETCH 3 1 1.0859901 0.0000034 3 BEND 3 1 2 110.6780542 -0.0001598 4 STRETCH 4 1 1.0859664 0.0000919 5 BEND 4 1 2 110.8871638 -0.0001787 6 TORSION 4 1 2 3 120.4517051 -0.0003373 7 STRETCH 5 1 1.0862488 0.0000923 8 BEND 5 1 2 110.6989368 0.0001947 9 TORSION 5 1 2 3 -119.4811401 -0.0001668 10 STRETCH 6 2 1.0860366 0.0001718 11 BEND 6 2 1 110.9811999 0.0001416 12 TORSION 6 2 1 3 169.5753785 -0.0000730 13 STRETCH 7 2 1.0859521 -0.0000336 14 BEND 7 2 1 110.7175491 -0.0000525 15 TORSION 7 2 1 3 48.9795840 -0.0034179 16 STRETCH 8 2 1.0861380 -0.0000413 17 BEND 8 2 1 110.6247633 0.0001718 18 TORSION 8 2 1 3 -70.4008238 -0.0001095 MAXIMUM GRADIENT = 0.0003373 RMS GRADIENT = 0.0001409 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000158657 PREDICTED ENERGY CHANGE WAS -0.0000149715 RATIO= 1.060 GDIIS STEP HAS LENGTH = 0.002841 RADIUS OF STEP TAKEN= 0.00284 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000073 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.13% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7691823468 0.0009102271 -0.0002672715 C 6.0 0.7692468190 -0.0013124113 -0.0004609837 H 1.0 -1.1526620796 0.6892683410 0.7470341569 H 1.0 -1.1568754512 0.2952171963 -0.9708872297 H 1.0 -1.1535956392 -0.9880419370 0.2318013882 H 1.0 1.1563192548 -0.8117310845 -0.6105990884 H 1.0 1.1537083502 -0.1142365864 1.0089442534 H 1.0 1.1523379053 0.9343128866 -0.3976222013 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9072128 1.5384308 2 STRETCH 3 1 2.0522052 1.0859802 3 BEND 3 1 2 1.9327699 110.7395555 4 STRETCH 4 1 2.0519203 1.0858295 5 BEND 4 1 2 1.9362002 110.9360997 6 TORSION 4 1 2 3 2.1037362 120.5352051 7 STRETCH 5 1 2.0524686 1.0861196 8 BEND 5 1 2 1.9311912 110.6491060 9 TORSION 5 1 2 3 -2.0844714 -119.4314161 10 STRETCH 6 2 2.0517866 1.0857587 11 BEND 6 2 1 1.9365447 110.9558368 12 TORSION 6 2 1 3 2.9604191 169.6195220 13 STRETCH 7 2 2.0522995 1.0860301 14 BEND 7 2 1 1.9326828 110.7345668 15 TORSION 7 2 1 3 0.8548550 48.9795840 16 STRETCH 8 2 2.0526728 1.0862277 17 BEND 8 2 1 1.9299495 110.5779587 18 TORSION 8 2 1 3 -1.2279818 -70.3581766 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5384308 H 1 1.0859802 2 110.7395555 H 1 1.0858295 2 110.9360997 3 120.5352051 0 H 1 1.0861196 2 110.6491060 3 -119.4314161 0 H 2 1.0857587 1 110.9558368 3 169.6195220 0 H 2 1.0860301 1 110.7345668 3 48.9795840 0 H 2 1.0862277 1 110.5779587 3 -70.3581766 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5384308 * 1.0859802 * 1.0858295 * 2 C 1.5384308 * 0.0000000 2.1747148 * 2.1770631 * 3 H 1.0859802 * 2.1747148 * 0.0000000 1.7625402 * 4 H 1.0858295 * 2.1770631 * 1.7625402 * 0.0000000 5 H 1.0861196 * 2.1736844 * 1.7546611 * 1.7587566 * 6 H 2.1772568 * 1.0857587 * 3.0704335 2.5895968 * 7 H 2.1746897 * 1.0860301 * 2.4563309 * 3.0702089 8 H 2.1728717 * 1.0862277 * 2.5852098 * 2.4636441 * H H H H 1 C 1.0861196 * 2.1772568 * 2.1746897 * 2.1728717 * 2 C 2.1736844 * 1.0857587 * 1.0860301 * 1.0862277 * 3 H 1.7546611 * 3.0704335 2.4563309 * 2.5852098 * 4 H 1.7587566 * 2.5895968 * 3.0702089 2.4636441 * 5 H 0.0000000 2.4650418 * 2.5867235 * 3.0674014 6 H 2.4650418 * 0.0000000 1.7633565 * 1.7589896 * 7 H 2.5867235 * 1.7633565 * 0.0000000 1.7543908 * 8 H 3.0674014 1.7589896 * 1.7543908 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.11% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07986281E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9048 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 305.63%, TOTAL = 94.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305828396 -78.305828396 0.000367926 0.000141425 0.000000000 1.000000000 2 1 0 -78.305828666 -0.000000269 0.000166602 0.000046551 0.000000000 1.000000000 3 2 0 -78.305828695 -0.000000029 0.000004592 0.000002398 0.000000000 1.000000000 4 3 0 -78.305828695 0.000000000 0.000001771 0.000000476 0.000000000 1.000000000 5 4 0 -78.305828695 0.000000000 0.000000088 0.000000043 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3058286947 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.27% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.11% NSERCH= 6 ENERGY= -78.3058287 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000724 0.0018593 -0.0013425 2 C 6.0 0.0000695 -0.0026659 -0.0000868 3 H 1.0 -0.0000547 -0.0012596 0.0011298 4 H 1.0 -0.0000185 0.0001009 0.0000642 5 H 1.0 -0.0000301 0.0000565 -0.0000712 6 H 1.0 -0.0000370 0.0000248 0.0000540 7 H 1.0 0.0000226 0.0018395 0.0002490 8 H 1.0 -0.0000243 0.0000445 0.0000035 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5384308 0.0000320 2 STRETCH 3 1 1.0859802 -0.0000016 3 BEND 3 1 2 110.7395555 0.0001177 4 STRETCH 4 1 1.0858295 -0.0000234 5 BEND 4 1 2 110.9360997 0.0000594 6 TORSION 4 1 2 3 120.5352051 -0.0002207 7 STRETCH 5 1 1.0861196 -0.0000560 8 BEND 5 1 2 110.6491060 0.0001095 9 TORSION 5 1 2 3 -119.4314161 -0.0001085 10 STRETCH 6 2 1.0857587 -0.0000620 11 BEND 6 2 1 110.9558368 -0.0000326 12 TORSION 6 2 1 3 169.6195220 -0.0000541 13 STRETCH 7 2 1.0860301 0.0000481 14 BEND 7 2 1 110.7345668 0.0000064 15 TORSION 7 2 1 3 48.9795840 -0.0035619 16 STRETCH 8 2 1.0862277 0.0000285 17 BEND 8 2 1 110.5779587 -0.0000753 18 TORSION 8 2 1 3 -70.3581766 0.0000396 MAXIMUM GRADIENT = 0.0002207 RMS GRADIENT = 0.0000792 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000009209 PREDICTED ENERGY CHANGE WAS -0.0000008353 RATIO= 1.103 GDIIS STEP HAS LENGTH = 0.001882 RADIUS OF STEP TAKEN= 0.00188 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000031 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1285.84%, TOTAL = 94.50% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7691996162 0.0010366281 -0.0003079194 C 6.0 0.7691922491 -0.0013390806 -0.0004251084 H 1.0 -1.1526468054 0.6891588176 0.7471928195 H 1.0 -1.1568679324 0.2943460080 -0.9712145547 H 1.0 -1.1528965434 -0.9881041826 0.2322967517 H 1.0 1.1562586153 -0.8113680399 -0.6110697279 H 1.0 1.1536272325 -0.1146396896 1.0088769390 H 1.0 1.1526131516 0.9342084144 -0.3973541215 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9071428 1.5383937 2 STRETCH 3 1 2.0521601 1.0859564 3 BEND 3 1 2 1.9327766 110.7399414 4 STRETCH 4 1 2.0518778 1.0858070 5 BEND 4 1 2 1.9362586 110.9394444 6 TORSION 4 1 2 3 2.1051348 120.6153401 7 STRETCH 5 1 2.0525312 1.0861528 8 BEND 5 1 2 1.9303665 110.6018542 9 TORSION 5 1 2 3 -2.0836462 -119.3841358 10 STRETCH 6 2 2.0517711 1.0857505 11 BEND 6 2 1 1.9365906 110.9584685 12 TORSION 6 2 1 3 2.9607433 169.6380944 13 STRETCH 7 2 2.0521746 1.0859640 14 BEND 7 2 1 1.9327407 110.7378859 15 TORSION 7 2 1 3 0.8548550 48.9795840 16 STRETCH 8 2 2.0526056 1.0861921 17 BEND 8 2 1 1.9301751 110.5908884 18 TORSION 8 2 1 3 -1.2281481 -70.3677054 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5383937 H 1 1.0859564 2 110.7399414 H 1 1.0858070 2 110.9394444 3 120.6153401 0 H 1 1.0861528 2 110.6018542 3 -119.3841358 0 H 2 1.0857505 1 110.9584685 3 169.6380944 0 H 2 1.0859640 1 110.7378859 3 48.9795840 0 H 2 1.0861921 1 110.5908884 3 -70.3677054 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5383937 * 1.0859564 * 1.0858070 * 2 C 1.5383937 * 0.0000000 2.1746690 * 2.1770553 * 3 H 1.0859564 * 2.1746690 * 0.0000000 1.7631843 * 4 H 1.0858070 * 2.1770553 * 1.7631843 * 0.0000000 5 H 1.0861528 * 2.1730831 * 1.7545168 * 1.7587307 * 6 H 2.1772507 * 1.0857505 * 3.0704238 2.5889887 * 7 H 2.1746490 * 1.0859640 * 2.4563124 * 3.0702475 8 H 2.1729748 * 1.0861921 * 2.5853937 * 2.4642327 * H H H H 1 C 1.0861528 * 2.1772507 * 2.1746490 * 2.1729748 * 2 C 2.1730831 * 1.0857505 * 1.0859640 * 1.0861921 * 3 H 1.7545168 * 3.0704238 2.4563124 * 2.5853937 * 4 H 1.7587307 * 2.5889887 * 3.0702475 2.4642327 * 5 H 0.0000000 2.4646907 * 2.5857434 * 3.0671030 6 H 2.4646907 * 0.0000000 1.7634241 * 1.7586145 * 7 H 2.5857434 * 1.7634241 * 0.0000000 1.7543002 * 8 H 3.0671030 1.7586145 * 1.7543002 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.48% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07991276E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9014 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.35% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305828872 -78.305828872 0.000238659 0.000089113 0.000000000 1.000000000 2 1 0 -78.305828981 -0.000000109 0.000107106 0.000029277 0.000000000 1.000000000 3 2 0 -78.305828993 -0.000000012 0.000003032 0.000001411 0.000000000 1.000000000 4 3 0 -78.305828993 0.000000000 0.000001070 0.000000354 0.000000000 1.000000000 5 4 0 -78.305828993 0.000000000 0.000000078 0.000000044 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3058289927 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.25% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.21% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.52%, TOTAL = 94.47% NSERCH= 7 ENERGY= -78.3058290 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000263 0.0021209 -0.0014256 2 C 6.0 0.0000108 -0.0027356 0.0000365 3 H 1.0 -0.0000148 -0.0013357 0.0012064 4 H 1.0 0.0000215 0.0000105 0.0000257 5 H 1.0 0.0000272 0.0000234 -0.0000462 6 H 1.0 -0.0000166 0.0000760 0.0000151 7 H 1.0 0.0000049 0.0018598 0.0002014 8 H 1.0 -0.0000066 -0.0000192 -0.0000134 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5383937 -0.0000063 2 STRETCH 3 1 1.0859564 -0.0000107 3 BEND 3 1 2 110.7399414 0.0000365 4 STRETCH 4 1 1.0858070 -0.0000278 5 BEND 4 1 2 110.9394444 -0.0000253 6 TORSION 4 1 2 3 120.6153401 -0.0000335 7 STRETCH 5 1 1.0861528 -0.0000408 8 BEND 5 1 2 110.6018542 -0.0000280 9 TORSION 5 1 2 3 -119.3841358 -0.0000761 10 STRETCH 6 2 1.0857505 -0.0000711 11 BEND 6 2 1 110.9584685 0.0000191 12 TORSION 6 2 1 3 169.6380944 0.0000645 13 STRETCH 7 2 1.0859640 -0.0000051 14 BEND 7 2 1 110.7378859 0.0000083 15 TORSION 7 2 1 3 48.9795840 -0.0035902 16 STRETCH 8 2 1.0861921 -0.0000140 17 BEND 8 2 1 110.5908884 -0.0000035 18 TORSION 8 2 1 3 -70.3677054 -0.0000380 MAXIMUM GRADIENT = 0.0000761 RMS GRADIENT = 0.0000362 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000002980 PREDICTED ENERGY CHANGE WAS -0.0000002566 RATIO= 1.161 GDIIS STEP HAS LENGTH = 0.000851 RADIUS OF STEP TAKEN= 0.00085 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.45% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7692002158 0.0010590599 -0.0003480124 C 6.0 0.7692000170 -0.0013129653 -0.0004323790 H 1.0 -1.1525845136 0.6890283205 0.7473161805 H 1.0 -1.1570555296 0.2941408336 -0.9712732888 H 1.0 -1.1528648736 -0.9880784851 0.2325744359 H 1.0 1.1562244028 -0.8115232091 -0.6110346028 H 1.0 1.1535715607 -0.1148388555 1.0088498499 H 1.0 1.1527113199 0.9342946810 -0.3971405175 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9071586 1.5384021 2 STRETCH 3 1 2.0521477 1.0859498 3 BEND 3 1 2 1.9326994 110.7355189 4 STRETCH 4 1 2.0519194 1.0858290 5 BEND 4 1 2 1.9364546 110.9506766 6 TORSION 4 1 2 3 2.1055766 120.6406509 7 STRETCH 5 1 2.0526328 1.0862065 8 BEND 5 1 2 1.9303137 110.5988261 9 TORSION 5 1 2 3 -2.0831087 -119.3533379 10 STRETCH 6 2 2.0519533 1.0858469 11 BEND 6 2 1 1.9365007 110.9533167 12 TORSION 6 2 1 3 2.9603837 169.6174897 13 STRETCH 7 2 2.0521418 1.0859467 14 BEND 7 2 1 1.9327056 110.7358727 15 TORSION 7 2 1 3 0.8548550 48.9795840 16 STRETCH 8 2 2.0526114 1.0861952 17 BEND 8 2 1 1.9302568 110.5955659 18 TORSION 8 2 1 3 -1.2281572 -70.3682266 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5384021 H 1 1.0859498 2 110.7355189 H 1 1.0858290 2 110.9506766 3 120.6406509 0 H 1 1.0862065 2 110.5988261 3 -119.3533379 0 H 2 1.0858469 1 110.9533167 3 169.6174897 0 H 2 1.0859467 1 110.7358727 3 48.9795840 0 H 2 1.0861952 1 110.5955659 3 -70.3682266 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5384021 * 1.0859498 * 1.0858290 * 2 C 1.5384021 * 0.0000000 2.1746160 * 2.1772197 * 3 H 1.0859498 * 2.1746160 * 0.0000000 1.7633791 * 4 H 1.0858290 * 2.1772197 * 1.7633791 * 0.0000000 5 H 1.0862065 * 2.1730927 * 1.7543222 * 1.7587931 * 6 H 2.1772662 * 1.0858469 * 3.0704023 2.5891174 * 7 H 2.1746181 * 1.0859467 * 2.4562081 * 3.0703664 8 H 2.1730433 * 1.0861952 * 2.5854063 * 2.4646396 * H H H H 1 C 1.0862065 * 2.1772662 * 2.1746181 * 2.1730433 * 2 C 2.1730927 * 1.0858469 * 1.0859467 * 1.0861952 * 3 H 1.7543222 * 3.0704023 2.4562081 * 2.5854063 * 4 H 1.7587931 * 2.5891174 * 3.0703664 2.4646396 * 5 H 0.0000000 2.4646990 * 2.5854980 * 3.0672041 6 H 2.4646990 * 0.0000000 1.7633496 * 1.7588755 * 7 H 2.5854980 * 1.7633496 * 0.0000000 1.7542779 * 8 H 3.0672041 1.7588755 * 1.7542779 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.43% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07987769E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9002 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.30% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305829031 -78.305829031 0.000068594 0.000026343 0.000000000 1.000000000 2 1 0 -78.305829043 -0.000000012 0.000030378 0.000008905 0.000000000 1.000000000 3 2 0 -78.305829044 -0.000000001 0.000001239 0.000000760 0.000000000 1.000000000 4 3 0 -78.305829044 0.000000000 0.000000449 0.000000176 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3058290442 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.22% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.18% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 250.50%, TOTAL = 94.43% NSERCH= 8 ENERGY= -78.3058290 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000018 0.0021995 -0.0014909 2 C 6.0 0.0000007 -0.0026355 0.0000788 3 H 1.0 -0.0000054 -0.0013804 0.0012383 4 H 1.0 0.0000070 -0.0000059 -0.0000027 5 H 1.0 -0.0000010 -0.0000032 -0.0000064 6 H 1.0 0.0000010 -0.0000188 -0.0000031 7 H 1.0 0.0000093 0.0018455 0.0001771 8 H 1.0 -0.0000099 -0.0000012 0.0000089 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5384021 0.0000024 2 STRETCH 3 1 1.0859498 -0.0000200 3 BEND 3 1 2 110.7355189 0.0000229 4 STRETCH 4 1 1.0858290 -0.0000017 5 BEND 4 1 2 110.9506766 -0.0000141 6 TORSION 4 1 2 3 120.6406509 0.0000123 7 STRETCH 5 1 1.0862065 0.0000019 8 BEND 5 1 2 110.5988261 0.0000008 9 TORSION 5 1 2 3 -119.3533379 -0.0000134 10 STRETCH 6 2 1.0858469 0.0000162 11 BEND 6 2 1 110.9533167 -0.0000104 12 TORSION 6 2 1 3 169.6174897 -0.0000170 13 STRETCH 7 2 1.0859467 -0.0000250 14 BEND 7 2 1 110.7358727 0.0000335 15 TORSION 7 2 1 3 48.9795840 -0.0035578 16 STRETCH 8 2 1.0861952 -0.0000078 17 BEND 8 2 1 110.5955659 -0.0000156 18 TORSION 8 2 1 3 -70.3682266 0.0000148 MAXIMUM GRADIENT = 0.0000335 RMS GRADIENT = 0.0000156 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7692002158 0.0010590599 -0.0003480124 C 6.0 0.7692000170 -0.0013129653 -0.0004323790 H 1.0 -1.1525845136 0.6890283205 0.7473161805 H 1.0 -1.1570555296 0.2941408336 -0.9712732888 H 1.0 -1.1528648736 -0.9880784851 0.2325744359 H 1.0 1.1562244028 -0.8115232091 -0.6110346028 H 1.0 1.1535715607 -0.1148388555 1.0088498499 H 1.0 1.1527113199 0.9342946810 -0.3971405175 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9071586 1.5384021 2 STRETCH 3 1 2.0521477 1.0859498 3 BEND 3 1 2 1.9326994 110.7355189 4 STRETCH 4 1 2.0519194 1.0858290 5 BEND 4 1 2 1.9364546 110.9506766 6 TORSION 4 1 2 3 2.1055766 120.6406509 7 STRETCH 5 1 2.0526328 1.0862065 8 BEND 5 1 2 1.9303137 110.5988261 9 TORSION 5 1 2 3 -2.0831087 -119.3533379 10 STRETCH 6 2 2.0519533 1.0858469 11 BEND 6 2 1 1.9365007 110.9533167 12 TORSION 6 2 1 3 2.9603837 169.6174897 13 STRETCH 7 2 2.0521418 1.0859467 14 BEND 7 2 1 1.9327056 110.7358727 15 TORSION 7 2 1 3 0.8548550 48.9795840 16 STRETCH 8 2 2.0526114 1.0861952 17 BEND 8 2 1 1.9302568 110.5955659 18 TORSION 8 2 1 3 -1.2281572 -70.3682266 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5384021 H 1 1.0859498 2 110.7355189 H 1 1.0858290 2 110.9506766 3 120.6406509 0 H 1 1.0862065 2 110.5988261 3 -119.3533379 0 H 2 1.0858469 1 110.9533167 3 169.6174897 0 H 2 1.0859467 1 110.7358727 3 48.9795840 0 H 2 1.0861952 1 110.5955659 3 -70.3682266 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5384021 * 1.0859498 * 1.0858290 * 2 C 1.5384021 * 0.0000000 2.1746160 * 2.1772197 * 3 H 1.0859498 * 2.1746160 * 0.0000000 1.7633791 * 4 H 1.0858290 * 2.1772197 * 1.7633791 * 0.0000000 5 H 1.0862065 * 2.1730927 * 1.7543222 * 1.7587931 * 6 H 2.1772662 * 1.0858469 * 3.0704023 2.5891174 * 7 H 2.1746181 * 1.0859467 * 2.4562081 * 3.0703664 8 H 2.1730433 * 1.0861952 * 2.5854063 * 2.4646396 * H H H H 1 C 1.0862065 * 2.1772662 * 2.1746181 * 2.1730433 * 2 C 2.1730927 * 1.0858469 * 1.0859467 * 1.0861952 * 3 H 1.7543222 * 3.0704023 2.4562081 * 2.5854063 * 4 H 1.7587931 * 2.5891174 * 3.0703664 2.4646396 * 5 H 0.0000000 2.4646990 * 2.5854980 * 3.0672041 6 H 2.4646990 * 0.0000000 1.7633496 * 1.7588755 * 7 H 2.5854980 * 1.7633496 * 0.0000000 1.7542779 * 8 H 3.0672041 1.7588755 * 1.7542779 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2650126752 ELECTRONIC ENERGY = -120.5708417194 TOTAL ENERGY = -78.3058290442 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0354 -11.0351 -0.9808 -0.8122 -0.5726 A A A A A 1 C 1 S -0.700778 0.702048 -0.165528 -0.145588 0.000238 2 C 1 S -0.030700 0.022791 0.454702 0.437589 -0.000892 3 C 1 X -0.002669 -0.003301 0.058359 -0.148213 0.000748 4 C 1 Y 0.000028 -0.000020 -0.000455 -0.000640 0.124146 5 C 1 Z -0.000025 0.000025 0.000498 0.000700 0.380965 6 C 2 S 0.701338 0.701489 -0.165527 0.145589 0.000248 7 C 2 S 0.030718 0.022766 0.454701 -0.437590 -0.000925 8 C 2 X -0.002667 0.003303 -0.058359 -0.148212 -0.000337 9 C 2 Y 0.000039 0.000030 0.000688 -0.000890 0.126580 10 C 2 Z 0.000007 0.000005 0.000199 -0.000054 0.380143 11 H 3 S 0.005011 -0.004920 0.111843 0.168994 0.283886 12 H 4 S 0.005007 -0.004917 0.111668 0.169065 -0.256168 13 H 5 S 0.005009 -0.004926 0.111779 0.169122 -0.027766 14 H 6 S -0.005010 -0.004913 0.111662 -0.169058 -0.256959 15 H 7 S -0.005015 -0.004916 0.111843 -0.169001 0.283270 16 H 8 S -0.005013 -0.004922 0.111784 -0.169122 -0.026375 6 7 8 9 10 -0.5712 -0.4716 -0.4611 -0.4593 0.6529 A A A A A 1 C 1 S 0.000413 -0.021657 0.000077 0.000818 -0.004987 2 C 1 S -0.001396 0.091389 -0.000246 -0.003388 0.029317 3 C 1 X 0.000429 0.540526 0.000766 -0.012095 0.027869 4 C 1 Y -0.380131 -0.008654 0.131942 -0.386353 0.673365 5 C 1 Z 0.128379 0.001791 0.384421 0.127228 -0.250977 6 C 2 S -0.000414 -0.021657 -0.000081 0.000815 0.004991 7 C 2 S 0.001400 0.091388 0.000262 -0.003378 -0.029335 8 C 2 X 0.000464 -0.540527 0.000392 0.012087 0.027857 9 C 2 Y -0.382023 0.008148 -0.122562 0.386245 0.691123 10 C 2 Z 0.122692 -0.003196 -0.387534 -0.127502 -0.196540 11 H 3 S -0.128446 -0.147715 0.354782 -0.161232 -0.287366 12 H 4 S -0.183235 -0.149422 -0.316621 -0.220505 -0.432065 13 H 5 S 0.311718 -0.135231 -0.037756 0.391941 0.709667 14 H 6 S 0.182118 -0.149347 0.317766 -0.218911 0.430981 15 H 7 S 0.129742 -0.147778 -0.353983 -0.162974 0.288552 16 H 8 S -0.311863 -0.135244 0.035852 0.392090 -0.709732 11 12 13 14 15 0.6545 0.6866 0.7368 0.7818 0.7893 A A A A A 1 C 1 S -0.000358 -0.093887 0.149595 -0.179705 0.003114 2 C 1 S 0.002343 0.539209 -0.968757 1.145533 -0.020202 3 C 1 X -0.002765 0.985457 0.441031 -0.184630 0.008666 4 C 1 Y -0.264811 -0.023300 -0.016102 -0.031709 0.795786 5 C 1 Z -0.670521 0.003163 0.002178 -0.056481 -0.303428 6 C 2 S -0.000415 0.093885 0.149605 0.179689 0.003192 7 C 2 S 0.002678 -0.539197 -0.968822 -1.145427 -0.020702 8 C 2 X 0.001899 0.985467 -0.441039 -0.184515 -0.008570 9 C 2 Y -0.183737 -0.020834 0.014491 0.008318 -0.820483 10 C 2 Z -0.697224 0.010107 -0.006953 0.064153 0.228637 11 H 3 S 0.663339 0.084319 0.529119 -0.489558 -0.240277 12 H 4 S -0.569433 0.083909 0.530123 -0.578901 -0.418730 13 H 5 S -0.097254 0.049520 0.506837 -0.555629 0.693200 14 H 6 S -0.570397 -0.083893 0.530388 0.578986 -0.416402 15 H 7 S 0.662822 -0.084212 0.528844 0.489813 -0.242733 16 H 8 S -0.096085 -0.049663 0.506934 0.555118 0.693849 16 0.7931 A 1 C 1 S 0.014140 2 C 1 S -0.090228 3 C 1 X 0.007930 4 C 1 Y -0.288164 5 C 1 Z -0.801708 6 C 2 S -0.014222 7 C 2 S 0.090769 8 C 2 X 0.009063 9 C 2 Y 0.244359 10 C 2 Z 0.816054 11 H 3 S 0.676867 12 H 4 S -0.506438 13 H 5 S -0.046629 14 H 6 S 0.507767 15 H 7 S -0.676040 16 H 8 S 0.043585 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.3430217390 TWO ELECTRON ENERGY = 67.7721800196 NUCLEAR REPULSION ENERGY = 42.2650126752 ------------------ TOTAL ENERGY = -78.3058290442 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7721800196 NUCLEUS-ELECTRON POTENTIAL ENERGY = -266.0160078866 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2650126752 ------------------ TOTAL POTENTIAL ENERGY = -155.9788151917 TOTAL KINETIC ENERGY = 77.6729861475 VIRIAL RATIO (V/T) = 2.0081475289 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.000576 1.002397 0.721384 0.577754 0.560713 2 1.002176 1.000797 0.721382 0.577756 0.560663 3 -0.000459 -0.000533 0.093000 0.140598 0.241066 4 -0.000458 -0.000532 0.092622 0.140698 0.195941 5 -0.000458 -0.000533 0.092996 0.140949 0.002332 6 -0.000459 -0.000531 0.092613 0.140687 0.197155 7 -0.000459 -0.000532 0.093001 0.140611 0.240024 8 -0.000459 -0.000533 0.093003 0.140947 0.002105 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.561315 0.835458 0.457526 0.457807 2 0.561360 0.835457 0.457571 0.457767 3 0.048912 0.057415 0.299875 0.061749 4 0.100171 0.058672 0.239199 0.115141 5 0.289553 0.048455 0.003353 0.365346 6 0.098958 0.058616 0.240934 0.113482 7 0.049908 0.057462 0.298523 0.063090 8 0.289823 0.048463 0.003021 0.365619 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18139 1.01079 3 C 1 X 0.96437 1.00074 4 C 1 Y 1.01910 1.04413 5 C 1 Z 1.01806 1.04287 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18139 1.01079 8 C 2 X 0.96437 1.00074 9 C 2 Y 1.01868 1.04362 10 C 2 Z 1.01847 1.04338 11 H 3 S 0.94162 0.97199 12 H 4 S 0.94145 0.97187 13 H 5 S 0.94199 0.97230 14 H 6 S 0.94145 0.97187 15 H 7 S 0.94163 0.97200 16 H 8 S 0.94199 0.97230 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7193335 2 0.3621461 4.7193330 3 0.3849821 -0.0204384 0.6237843 4 0.3851935 -0.0203590 -0.0218055 0.6229945 5 0.3846079 -0.0205344 -0.0223291 -0.0220861 0.6248311 6 -0.0203566 0.3851920 0.0018135 -0.0011444 -0.0031533 7 -0.0204379 0.3849793 -0.0032005 0.0018136 -0.0011815 8 -0.0205374 0.3846115 -0.0011817 -0.0031540 0.0018370 6 7 8 6 0.6229915 7 -0.0218079 0.6237938 8 -0.0220809 -0.0223315 0.6248253 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.174931 -0.174931 6.083841 -0.083841 2 C 6.174930 -0.174930 6.083840 -0.083840 3 H 0.941625 0.058375 0.971993 0.028007 4 H 0.941453 0.058547 0.971867 0.028133 5 H 0.941992 0.058008 0.972299 0.027701 6 H 0.941454 0.058546 0.971867 0.028133 7 H 0.941627 0.058373 0.971996 0.028004 8 H 0.941988 0.058012 0.972297 0.027703 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.538 1.009 1 3 1.086 0.984 1 4 1.086 0.984 1 5 1.086 0.984 2 6 1.086 0.984 2 7 1.086 0.984 2 8 1.086 0.984 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.968 3.968 0.000 2 C 3.968 3.968 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000001 0.000833 0.002531 0.002665 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.37% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.36% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3058290442 -1.797191391E-06 2.199534507E-03-1.490876775E-03 7.414321908E-07-2.635467269E-03 7.877899043E-05-5.430643039E-06-1.380404902E-03 1.238343038E-03 7.048772862E-06 -5.934723380E-06-2.655873917E-06-1.016203286E-06-3.175107171E-06-6.442411267E-06 1.040907765E-06-1.884851254E-05-3.127876401E-06 9.273669784E-06 1.845513233E-03 1.771057760E-04-9.860744397E-06-1.217226055E-06 8.875132120E-06 1.183295924E-06 8.334357996E-04 2.531178770E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.35% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -11.02716 COORD 2= 0.00000 HAS ENERGY VALUE -78.3058290442 C -0.7692002158 0.0010590599 -0.0003480124 C 0.7692000170 -0.0013129653 -0.0004323790 H -1.1525845136 0.6890283205 0.7473161805 H -1.1570555296 0.2941408336 -0.9712732888 H -1.1528648736 -0.9880784851 0.2325744359 H 1.1562244028 -0.8115232091 -0.6110346028 H 1.1535715607 -0.1148388555 1.0088498499 H 1.1527113199 0.9342946810 -0.3971405175 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00286834 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000382 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.9082834 52.0408080 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7658347568 0.0002271952 0.0000385659 C 6.0 0.7657706790 -0.0097763726 -0.0016178951 H 1.0 -1.1592001333 0.7611107710 0.7129047879 H 1.0 -1.1645008069 0.2407968220 -1.0124397931 H 1.0 -1.1712635866 -0.9932281508 0.3008244518 H 1.0 1.1591343418 -0.7709784732 -0.7141449308 H 1.0 1.1653936403 -0.1076794408 1.0340641365 H 1.0 1.1711995087 0.9836789733 -0.3024037809 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.9082834 52.0408080 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 52.0408080 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.30% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04874566E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.17% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.297728073 -78.297728073 0.023623565 0.014439444 0.000000000 1.000000000 2 1 0 -78.299601051 -0.001872978 0.012435726 0.005143778 0.000000000 1.000000000 3 2 0 -78.299840616 -0.000239565 0.000687984 0.000443626 0.000000000 1.000000000 4 3 0 -78.299841438 -0.000000822 0.000094036 0.000064132 0.000000000 1.000000000 5 4 0 -78.299841470 -0.000000032 0.000013223 0.000009898 0.000000000 1.000000000 6 5 0 -78.299841470 -0.000000001 0.000002135 0.000000969 0.000000000 1.000000000 7 6 0 -78.299841470 0.000000000 0.000000742 0.000000222 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2998414704 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.02% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.97% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.81% NSERCH= 0 ENERGY= -78.2998415 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0294890 -0.0002425 -0.0000382 2 C 6.0 -0.0296133 -0.0232504 -0.0041360 3 H 1.0 -0.0085019 0.0160088 0.0151154 4 H 1.0 -0.0085214 0.0053701 -0.0211858 5 H 1.0 -0.0085917 -0.0207567 0.0061707 6 H 1.0 0.0043887 -0.0129403 -0.0230278 7 H 1.0 0.0084239 0.0159254 0.0231480 8 H 1.0 0.0129267 0.0198858 0.0039537 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0038714 2 STRETCH 3 1 1.1143870 0.0236008 3 BEND 3 1 2 110.9854990 0.0003844 4 STRETCH 4 1 1.1144150 0.0234556 5 BEND 4 1 2 110.9869450 0.0002991 6 TORSION 4 1 2 3 119.9932530 -0.0006412 7 STRETCH 5 1 1.1143600 0.0232961 8 BEND 5 1 2 110.9948120 0.0002616 9 TORSION 5 1 2 3 -120.0061940 -0.0002147 10 STRETCH 6 2 1.1143870 0.0251120 11 BEND 6 2 1 110.9854990 -0.0101393 12 TORSION 6 2 1 3 179.9743770 0.0156308 13 STRETCH 7 2 1.1144150 0.0231343 14 BEND 7 2 1 110.9869450 0.0000202 15 TORSION 7 2 1 3 52.0408080 -0.0354585 16 STRETCH 8 2 1.1143600 0.0213641 17 BEND 8 2 1 110.9948120 0.0115888 18 TORSION 8 2 1 3 -59.9938060 0.0188027 MAXIMUM GRADIENT = 0.0251120 RMS GRADIENT = 0.0151343 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.210869 RADIUS OF STEP TAKEN= 0.21087 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00179051 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000233 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.78% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7685154844 0.0029855039 0.0004768843 C 6.0 0.7686649484 -0.0100604161 -0.0009580300 H 1.0 -1.1455814300 0.7228209100 0.7066506895 H 1.0 -1.1516074976 0.2568336757 -0.9733720350 H 1.0 -1.1611828062 -0.9632271110 0.2693000884 H 1.0 1.1917078620 -0.7570559593 -0.6465962770 H 1.0 1.1543694550 -0.1290608524 0.9979212207 H 1.0 1.1105147747 0.9539291837 -0.3481746969 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9049559 1.5372365 2 STRETCH 3 1 2.0344402 1.0765794 3 BEND 3 1 2 1.9353351 110.8865306 4 STRETCH 4 1 2.0349289 1.0768380 5 BEND 4 1 2 1.9357434 110.9099273 6 TORSION 4 1 2 3 2.0968421 120.1402039 7 STRETCH 5 1 2.0353152 1.0770424 8 BEND 5 1 2 1.9360493 110.9274563 9 TORSION 5 1 2 3 -2.0936442 -119.9569773 10 STRETCH 6 2 2.0298653 1.0741585 11 BEND 6 2 1 1.9826243 113.5960020 12 TORSION 6 2 1 3 3.0786224 176.3920705 13 STRETCH 7 2 2.0359015 1.0773527 14 BEND 7 2 1 1.9369966 110.9817317 15 TORSION 7 2 1 3 0.9082834 52.0408080 16 STRETCH 8 2 2.0411637 1.0801373 17 BEND 8 2 1 1.8851500 108.0111374 18 TORSION 8 2 1 3 -1.1223003 -64.3030727 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5372365 H 1 1.0765794 2 110.8865306 H 1 1.0768380 2 110.9099273 3 120.1402039 0 H 1 1.0770424 2 110.9274563 3 -119.9569773 0 H 2 1.0741585 1 113.5960020 3 176.3920705 0 H 2 1.0773527 1 110.9817317 3 52.0408080 0 H 2 1.0801373 1 108.0111374 3 -64.3030727 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5372365 * 1.0765794 * 1.0768380 * 2 C 1.5372365 * 0.0000000 2.1684474 * 2.1689324 * 3 H 1.0765794 * 2.1684474 * 0.0000000 1.7434611 * 4 H 1.0768380 * 2.1689324 * 1.7434611 * 0.0000000 5 H 1.0770424 * 2.1693037 * 1.7419176 * 1.7415149 * 6 H 2.1997369 * 1.0741585 * 3.0796484 2.5740788 * 7 H 2.1702115 * 1.0773527 * 2.4698816 * 3.0581762 8 H 2.1346209 * 1.0801373 * 2.5012073 * 2.4482669 * H H H H 1 C 1.0770424 * 2.1997369 * 2.1702115 * 2.1346209 * 2 C 2.1693037 * 1.0741585 * 1.0773527 * 1.0801373 * 3 H 1.7419176 * 3.0796484 2.4698816 * 2.5012073 * 4 H 1.7415149 * 2.5740788 * 3.0581762 2.4482669 * 5 H 0.0000000 2.5332720 * 2.5668082 * 3.0360127 6 H 2.5332720 * 0.0000000 1.7607413 * 1.7387116 * 7 H 2.5668082 * 1.7607413 * 0.0000000 1.7282259 * 8 H 3.0360127 1.7387116 * 1.7282259 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1620.17%, TOTAL = 94.17% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09108498E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.03% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304349455 -78.304349455 0.010985610 0.006371170 0.000000000 1.000000000 2 1 0 -78.304893730 -0.000544274 0.005023815 0.001534062 0.000000000 1.000000000 3 2 0 -78.304934108 -0.000040379 0.000252790 0.000490404 0.000000000 1.000000000 4 3 0 -78.304934475 -0.000000367 0.000101578 0.000032609 0.000000000 1.000000000 5 4 0 -78.304934489 -0.000000014 0.000011804 0.000008109 0.000000000 1.000000000 6 5 0 -78.304934489 0.000000000 0.000001917 0.000001496 0.000000000 1.000000000 7 6 0 -78.304934489 0.000000000 0.000000402 0.000000147 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3049344892 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.84% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 232.30%, TOTAL = 94.09% NSERCH= 1 ENERGY= -78.3049345 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0067793 0.0084325 0.0010686 2 C 6.0 0.0072107 -0.0199750 -0.0020627 3 H 1.0 0.0013386 -0.0063685 -0.0055377 4 H 1.0 0.0021787 -0.0019748 0.0078795 5 H 1.0 0.0033923 0.0075254 -0.0025069 6 H 1.0 -0.0000817 0.0103279 0.0047805 7 H 1.0 -0.0023436 0.0063790 -0.0067283 8 H 1.0 -0.0049158 -0.0043464 0.0031070 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5372365 -0.0000649 2 STRETCH 3 1 1.0765794 -0.0083594 3 BEND 3 1 2 110.8865306 0.0034459 4 STRETCH 4 1 1.0768380 -0.0083665 5 BEND 4 1 2 110.9099273 0.0017383 6 TORSION 4 1 2 3 120.1402039 -0.0001308 7 STRETCH 5 1 1.0770424 -0.0086135 8 BEND 5 1 2 110.9274563 -0.0005536 9 TORSION 5 1 2 3 -119.9569773 -0.0007549 10 STRETCH 6 2 1.0741585 -0.0100879 11 BEND 6 2 1 113.5960020 0.0085595 12 TORSION 6 2 1 3 176.3920705 0.0058764 13 STRETCH 7 2 1.0773527 -0.0077819 14 BEND 7 2 1 110.9817317 0.0008616 15 TORSION 7 2 1 3 52.0408080 -0.0105355 16 STRETCH 8 2 1.0801373 -0.0064336 17 BEND 8 2 1 108.0111374 -0.0062080 18 TORSION 8 2 1 3 -64.3030727 0.0027919 MAXIMUM GRADIENT = 0.0100879 RMS GRADIENT = 0.0057177 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0050930188 PREDICTED ENERGY CHANGE WAS -0.0067033128 RATIO= 0.760 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.060262 RADIUS OF STEP TAKEN= 0.06026 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00023325 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.06% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7688663078 0.0010056259 -0.0000184915 C 6.0 0.7686897860 -0.0059435107 -0.0006408597 H 1.0 -1.1398031178 0.7241034280 0.7193483657 H 1.0 -1.1492504050 0.2613923749 -0.9829046943 H 1.0 -1.1630548234 -0.9751914092 0.2671076060 H 1.0 1.1711416821 -0.7775758271 -0.6485543685 H 1.0 1.1541044177 -0.1305189750 1.0063679950 H 1.0 1.1289640608 0.9565850359 -0.3535140532 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9055898 1.5375719 2 STRETCH 3 1 2.0509869 1.0853355 3 BEND 3 1 2 1.9230857 110.1846918 4 STRETCH 4 1 2.0515139 1.0856144 5 BEND 4 1 2 1.9295419 110.5546082 6 TORSION 4 1 2 3 2.0973731 120.1706285 7 STRETCH 5 1 2.0525084 1.0861407 8 BEND 5 1 2 1.9379493 111.0363143 9 TORSION 5 1 2 3 -2.0912311 -119.8187137 10 STRETCH 6 2 2.0503101 1.0849774 11 BEND 6 2 1 1.9545280 111.9862043 12 TORSION 6 2 1 3 3.0572272 175.1662137 13 STRETCH 7 2 2.0511411 1.0854171 14 BEND 7 2 1 1.9339499 110.8071660 15 TORSION 7 2 1 3 0.9082834 52.0408080 16 STRETCH 8 2 2.0534448 1.0866362 17 BEND 8 2 1 1.9046377 109.1277003 18 TORSION 8 2 1 3 -1.1345930 -65.0073906 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5375719 H 1 1.0853355 2 110.1846918 H 1 1.0856144 2 110.5546082 3 120.1706285 0 H 1 1.0861407 2 111.0363143 3 -119.8187137 0 H 2 1.0849774 1 111.9862043 3 175.1662137 0 H 2 1.0854171 1 110.8071660 3 52.0408080 0 H 2 1.0866362 1 109.1277003 3 -65.0073906 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5375719 * 1.0853355 * 1.0856144 * 2 C 1.5375719 * 0.0000000 2.1664944 * 2.1713602 * 3 H 1.0853355 * 2.1664944 * 0.0000000 1.7640454 * 4 H 1.0856144 * 2.1713602 * 1.7640454 * 0.0000000 5 H 1.0861407 * 2.1777897 * 1.7585975 * 1.7583688 * 6 H 2.1887026 * 1.0849774 * 3.0767945 2.5642669 * 7 H 2.1743801 * 1.0854171 * 2.4647052 * 3.0685899 8 H 2.1540314 * 1.0866362 * 2.5203940 * 2.4636734 * H H H H 1 C 1.0861407 * 2.1887026 * 2.1743801 * 2.1540314 * 2 C 2.1777897 * 1.0849774 * 1.0854171 * 1.0866362 * 3 H 1.7585975 * 3.0767945 2.4647052 * 2.5203940 * 4 H 1.7583688 * 2.5642669 * 3.0685899 2.4636734 * 5 H 0.0000000 2.5151465 * 2.5747241 * 3.0610916 6 H 2.5151465 * 0.0000000 1.7770033 * 1.7595856 * 7 H 2.5747241 * 1.7770033 * 0.0000000 1.7411796 * 8 H 3.0610916 1.7595856 * 1.7411796 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.04% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08093605E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9086 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305678642 -78.305678642 0.004316315 0.001960920 0.000000000 1.000000000 2 1 0 -78.305742078 -0.000063436 0.002021868 0.000669596 0.000000000 1.000000000 3 2 0 -78.305748024 -0.000005945 0.000089423 0.000138226 0.000000000 1.000000000 4 3 0 -78.305748060 -0.000000036 0.000030368 0.000011742 0.000000000 1.000000000 5 4 0 -78.305748062 -0.000000002 0.000002982 0.000003330 0.000000000 1.000000000 6 5 0 -78.305748062 0.000000000 0.000000782 0.000000455 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3057480617 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 342.04%, TOTAL = 94.21% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.17% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.02% NSERCH= 2 ENERGY= -78.3057481 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0009729 0.0041506 -0.0001822 2 C 6.0 0.0006335 -0.0109844 -0.0008488 3 H 1.0 0.0010158 -0.0008315 0.0007195 4 H 1.0 0.0006843 -0.0003643 -0.0000892 5 H 1.0 0.0000547 -0.0000635 -0.0003877 6 H 1.0 0.0003880 0.0016670 -0.0013495 7 H 1.0 -0.0002924 0.0053668 0.0002573 8 H 1.0 -0.0015111 0.0010593 0.0018807 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5375719 -0.0007688 2 STRETCH 3 1 1.0853355 -0.0004243 3 BEND 3 1 2 110.1846918 -0.0019074 4 STRETCH 4 1 1.0856144 -0.0002464 5 BEND 4 1 2 110.5546082 -0.0013134 6 TORSION 4 1 2 3 120.1706285 0.0007145 7 STRETCH 5 1 1.0861407 -0.0000582 8 BEND 5 1 2 111.0363143 -0.0000754 9 TORSION 5 1 2 3 -119.8187137 -0.0007483 10 STRETCH 6 2 1.0849774 -0.0002358 11 BEND 6 2 1 111.9862043 0.0010376 12 TORSION 6 2 1 3 175.1662137 0.0040056 13 STRETCH 7 2 1.0854171 -0.0004811 14 BEND 7 2 1 110.8071660 -0.0003201 15 TORSION 7 2 1 3 52.0408080 -0.0102715 16 STRETCH 8 2 1.0866362 -0.0001735 17 BEND 8 2 1 109.1277003 -0.0031727 18 TORSION 8 2 1 3 -65.0073906 0.0041269 MAXIMUM GRADIENT = 0.0041269 RMS GRADIENT = 0.0016983 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0008135726 PREDICTED ENERGY CHANGE WAS -0.0007045697 RATIO= 1.155 NR STEP HAS LENGTH = 0.043248 RADIUS OF STEP TAKEN= 0.04325 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00015892 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.99% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7695131978 0.0001486765 -0.0003680182 C 6.0 0.7695772240 -0.0028771478 -0.0004052170 H 1.0 -1.1509179019 0.7154633866 0.7239419339 H 1.0 -1.1564479498 0.2706555329 -0.9795350262 H 1.0 -1.1625067527 -0.9789036971 0.2626864917 H 1.0 1.1644266491 -0.7886539840 -0.6388988296 H 1.0 1.1566135204 -0.1349755317 1.0068974138 H 1.0 1.1480700866 0.9489018119 -0.3658851348 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9084650 1.5390934 2 STRETCH 3 1 2.0543067 1.0870923 3 BEND 3 1 2 1.9306717 110.6193384 4 STRETCH 4 1 2.0542118 1.0870421 5 BEND 4 1 2 1.9352284 110.8804196 6 TORSION 4 1 2 3 2.0941473 119.9857992 7 STRETCH 5 1 2.0546678 1.0872834 8 BEND 5 1 2 1.9387215 111.0805602 9 TORSION 5 1 2 3 -2.0871497 -119.5848705 10 STRETCH 6 2 2.0536597 1.0867499 11 BEND 6 2 1 1.9441773 111.3931539 12 TORSION 6 2 1 3 3.0322595 173.7356731 13 STRETCH 7 2 2.0544249 1.0871549 14 BEND 7 2 1 1.9350203 110.8684936 15 TORSION 7 2 1 3 0.9082834 52.0408080 16 STRETCH 8 2 2.0551287 1.0875273 17 BEND 8 2 1 1.9244392 110.2622447 18 TORSION 8 2 1 3 -1.1585309 -66.3789319 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5390934 H 1 1.0870923 2 110.6193384 H 1 1.0870421 2 110.8804196 3 119.9857992 0 H 1 1.0872834 2 111.0805602 3 -119.5848705 0 H 2 1.0867499 1 111.3931539 3 173.7356731 0 H 2 1.0871549 1 110.8684936 3 52.0408080 0 H 2 1.0875273 1 110.2622447 3 -66.3789319 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5390934 * 1.0870923 * 1.0870421 * 2 C 1.5390934 * 0.0000000 2.1746249 * 2.1778632 * 3 H 1.0870923 * 2.1746249 * 0.0000000 1.7606017 * 4 H 1.0870421 * 2.1778632 * 1.7606017 * 0.0000000 5 H 1.0872834 * 2.1805489 * 1.7560668 * 1.7619731 * 6 H 2.1840455 * 1.0867499 * 3.0790460 2.5738354 * 7 H 2.1777985 * 1.0871549 * 2.4754821 * 3.0758257 8 H 2.1704518 * 1.0875273 * 2.5549095 * 2.4793926 * H H H H 1 C 1.0872834 * 2.1840455 * 2.1777985 * 2.1704518 * 2 C 2.1805489 * 1.0867499 * 1.0871549 * 1.0875273 * 3 H 1.7560668 * 3.0790460 2.4754821 * 2.5549095 * 4 H 1.7619731 * 2.5738354 * 3.0758257 2.4793926 * 5 H 0.0000000 2.5027325 * 2.5776702 * 3.0741343 6 H 2.5027325 * 0.0000000 1.7708760 * 1.7589497 * 7 H 2.5776702 * 1.7708760 * 0.0000000 1.7491126 * 8 H 3.0741343 1.7589497 * 1.7491126 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.97% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07785719E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8978 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 306.94%, TOTAL = 94.25% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305867486 -78.305867486 0.004373275 0.001872684 0.000000000 1.000000000 2 1 0 -78.305926263 -0.000058777 0.001952181 0.000634042 0.000000000 1.000000000 3 2 0 -78.305932872 -0.000006609 0.000076021 0.000036142 0.000000000 1.000000000 4 3 0 -78.305932888 -0.000000016 0.000027094 0.000007669 0.000000000 1.000000000 5 4 0 -78.305932889 -0.000000001 0.000001342 0.000000756 0.000000000 1.000000000 6 5 0 -78.305932889 0.000000000 0.000000419 0.000000178 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3059328886 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.11% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.07% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.92% NSERCH= 3 ENERGY= -78.3059329 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0009475 0.0009746 -0.0011426 2 C 6.0 -0.0007746 -0.0054863 -0.0004445 3 H 1.0 -0.0006611 -0.0002448 0.0011923 4 H 1.0 -0.0005387 0.0008225 -0.0006281 5 H 1.0 -0.0009906 -0.0005635 0.0005540 6 H 1.0 0.0007623 0.0002033 -0.0013920 7 H 1.0 0.0006782 0.0032673 0.0012458 8 H 1.0 0.0005770 0.0010268 0.0006152 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5390934 0.0012449 2 STRETCH 3 1 1.0870923 0.0008653 3 BEND 3 1 2 110.6193384 0.0007813 4 STRETCH 4 1 1.0870421 0.0009622 5 BEND 4 1 2 110.8804196 0.0004339 6 TORSION 4 1 2 3 119.9857992 -0.0011999 7 STRETCH 5 1 1.0872834 0.0009995 8 BEND 5 1 2 111.0805602 0.0013874 9 TORSION 5 1 2 3 -119.5848705 0.0007447 10 STRETCH 6 2 1.0867499 0.0009479 11 BEND 6 2 1 111.3931539 0.0009180 12 TORSION 6 2 1 3 173.7356731 0.0023120 13 STRETCH 7 2 1.0871549 0.0009987 14 BEND 7 2 1 110.8684936 0.0006948 15 TORSION 7 2 1 3 52.0408080 -0.0065312 16 STRETCH 8 2 1.0875273 0.0008927 17 BEND 8 2 1 110.2622447 0.0005822 18 TORSION 8 2 1 3 -66.3789319 0.0018173 MAXIMUM GRADIENT = 0.0023120 RMS GRADIENT = 0.0011042 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001848269 PREDICTED ENERGY CHANGE WAS -0.0001535667 RATIO= 1.204 GDIIS STEP HAS LENGTH = 0.036751 RADIUS OF STEP TAKEN= 0.03675 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00010708 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.89% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7687791453 0.0002296230 -0.0003758658 C 6.0 0.7687486975 -0.0004892370 -0.0002225649 H 1.0 -1.1482620526 0.7095851338 0.7301345233 H 1.0 -1.1547594491 0.2732181090 -0.9783994520 H 1.0 -1.1525804487 -0.9839124409 0.2533960039 H 1.0 1.1524705205 -0.7995661900 -0.6282746129 H 1.0 1.1516520951 -0.1402395592 1.0067873675 H 1.0 1.1518418710 0.9440062034 -0.3765183478 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9055069 1.5375280 2 STRETCH 3 1 2.0534967 1.0866637 3 BEND 3 1 2 1.9277873 110.4540756 4 STRETCH 4 1 2.0527973 1.0862935 5 BEND 4 1 2 1.9342729 110.8256746 6 TORSION 4 1 2 3 2.0990028 120.2640013 7 STRETCH 5 1 2.0529761 1.0863881 8 BEND 5 1 2 1.9313956 110.6608185 9 TORSION 5 1 2 3 -2.0889965 -119.6906819 10 STRETCH 6 2 2.0529557 1.0863774 11 BEND 6 2 1 1.9321048 110.7014484 12 TORSION 6 2 1 3 3.0076196 172.3239091 13 STRETCH 7 2 2.0529543 1.0863766 14 BEND 7 2 1 1.9311569 110.6471412 15 TORSION 7 2 1 3 0.9082834 52.0408080 16 STRETCH 8 2 2.0531425 1.0864762 17 BEND 8 2 1 1.9306748 110.6195190 18 TORSION 8 2 1 3 -1.1793444 -67.5714561 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5375280 H 1 1.0866637 2 110.4540756 H 1 1.0862935 2 110.8256746 3 120.2640013 0 H 1 1.0863881 2 110.6608185 3 -119.6906819 0 H 2 1.0863774 1 110.7014484 3 172.3239091 0 H 2 1.0863766 1 110.6471412 3 52.0408080 0 H 2 1.0864762 1 110.6195190 3 -67.5714561 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5375280 * 1.0866637 * 1.0862935 * 2 C 1.5375280 * 0.0000000 2.1708425 * 2.1752309 * 3 H 1.0866637 * 2.1708425 * 0.0000000 1.7633907 * 4 H 1.0862935 * 2.1752309 * 1.7633907 * 0.0000000 5 H 1.0863881 * 2.1732347 * 1.7593272 * 1.7600290 * 6 H 2.1737365 * 1.0863774 * 3.0685800 2.5684166 * 7 H 2.1730544 * 1.0863766 * 2.4674570 * 3.0710663 8 H 2.1727822 * 1.0864762 * 2.5632229 * 2.4764142 * H H H H 1 C 1.0863881 * 2.1737365 * 2.1730544 * 2.1727822 * 2 C 2.1732347 * 1.0863774 * 1.0863766 * 1.0864762 * 3 H 1.7593272 * 3.0685800 2.4674570 * 2.5632229 * 4 H 1.7600290 * 2.5684166 * 3.0710663 2.4764142 * 5 H 0.0000000 2.4747902 * 2.5668794 * 3.0698574 6 H 2.4747902 * 0.0000000 1.7629918 * 1.7616544 * 7 H 2.5668794 * 1.7629918 * 0.0000000 1.7575903 * 8 H 3.0698574 1.7616544 * 1.7575903 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.87% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07992717E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8977 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 284.00%, TOTAL = 94.14% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305942427 -78.305942427 0.003546634 0.001539045 0.000000000 1.000000000 2 1 0 -78.305980864 -0.000038438 0.001560942 0.000508992 0.000000000 1.000000000 3 2 0 -78.305985097 -0.000004233 0.000070550 0.000030200 0.000000000 1.000000000 4 3 0 -78.305985106 -0.000000009 0.000025528 0.000006837 0.000000000 1.000000000 5 4 0 -78.305985107 -0.000000001 0.000000835 0.000000583 0.000000000 1.000000000 6 5 0 -78.305985107 0.000000000 0.000000301 0.000000158 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3059851069 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.03% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.99% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 252.91%, TOTAL = 94.25% NSERCH= 4 ENERGY= -78.3059851 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001478 0.0003480 -0.0011609 2 C 6.0 -0.0001978 -0.0008553 0.0001121 3 H 1.0 0.0005137 -0.0001466 0.0013181 4 H 1.0 0.0000560 0.0001768 -0.0003644 5 H 1.0 0.0000759 -0.0004130 -0.0002315 6 H 1.0 -0.0003963 -0.0006579 -0.0001435 7 H 1.0 -0.0000973 0.0011249 0.0005717 8 H 1.0 -0.0001019 0.0004231 -0.0001016 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5375280 -0.0007933 2 STRETCH 3 1 1.0866637 0.0006110 3 BEND 3 1 2 110.4540756 -0.0015942 4 STRETCH 4 1 1.0862935 0.0003527 5 BEND 4 1 2 110.8256746 -0.0003981 6 TORSION 4 1 2 3 120.2640013 -0.0001390 7 STRETCH 5 1 1.0863881 0.0002932 8 BEND 5 1 2 110.6608185 -0.0003938 9 TORSION 5 1 2 3 -119.6906819 -0.0006287 10 STRETCH 6 2 1.0863774 0.0004269 11 BEND 6 2 1 110.7014484 -0.0012003 12 TORSION 6 2 1 3 172.3239091 -0.0005645 13 STRETCH 7 2 1.0863766 0.0003509 14 BEND 7 2 1 110.6471412 -0.0004860 15 TORSION 7 2 1 3 52.0408080 -0.0022913 16 STRETCH 8 2 1.0864762 0.0003671 17 BEND 8 2 1 110.6195190 -0.0005075 18 TORSION 8 2 1 3 -67.5714561 0.0001196 MAXIMUM GRADIENT = 0.0015942 RMS GRADIENT = 0.0006320 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000522183 PREDICTED ENERGY CHANGE WAS -0.0000681531 RATIO= 0.766 GDIIS STEP HAS LENGTH = 0.007034 RADIUS OF STEP TAKEN= 0.00703 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000539 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.22% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7690650488 0.0005200326 -0.0002386657 C 6.0 0.7690292816 -0.0008719460 -0.0002976502 H 1.0 -1.1519900079 0.7087656450 0.7286229017 H 1.0 -1.1553586799 0.2721233589 -0.9782114000 H 1.0 -1.1540238742 -0.9825862068 0.2550551728 H 1.0 1.1559622172 -0.7970977675 -0.6294415463 H 1.0 1.1530983377 -0.1404191715 1.0059234466 H 1.0 1.1527378812 0.9434043921 -0.3755626836 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9065782 1.5380950 2 STRETCH 3 1 2.0523179 1.0860399 3 BEND 3 1 2 1.9317901 110.6834173 4 STRETCH 4 1 2.0522650 1.0860119 5 BEND 4 1 2 1.9346636 110.8480568 6 TORSION 4 1 2 3 2.1002157 120.3334951 7 STRETCH 5 1 2.0526516 1.0862164 8 BEND 5 1 2 1.9322060 110.7072497 9 TORSION 5 1 2 3 -2.0876463 -119.6133242 10 STRETCH 6 2 2.0523458 1.0860546 11 BEND 6 2 1 1.9358072 110.9135836 12 TORSION 6 2 1 3 3.0105286 172.4905827 13 STRETCH 7 2 2.0523012 1.0860310 14 BEND 7 2 1 1.9323472 110.7153387 15 TORSION 7 2 1 3 0.9082834 52.0408080 16 STRETCH 8 2 2.0525192 1.0861464 17 BEND 8 2 1 1.9310392 110.6403966 18 TORSION 8 2 1 3 -1.1781097 -67.5007130 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5380950 H 1 1.0860399 2 110.6834173 H 1 1.0860119 2 110.8480568 3 120.3334951 0 H 1 1.0862164 2 110.7072497 3 -119.6133242 0 H 2 1.0860546 1 110.9135836 3 172.4905827 0 H 2 1.0860310 1 110.7153387 3 52.0408080 0 H 2 1.0861464 1 110.6403966 3 -67.5007130 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5380950 * 1.0860399 * 1.0860119 * 2 C 1.5380950 * 0.0000000 2.1737584 * 2.1758012 * 3 H 1.0860399 * 2.1737584 * 0.0000000 1.7618034 * 4 H 1.0860119 * 2.1758012 * 1.7618034 * 0.0000000 5 H 1.0862164 * 2.1741898 * 1.7564002 * 1.7593306 * 6 H 2.1766535 * 1.0860546 * 3.0722316 2.5704238 * 7 H 2.1741523 * 1.0860310 * 2.4721332 * 3.0718002 8 H 2.1732983 * 1.0861464 * 2.5663304 * 2.4781270 * H H H H 1 C 1.0862164 * 2.1766535 * 2.1741523 * 2.1732983 * 2 C 2.1741898 * 1.0860546 * 1.0860310 * 1.0861464 * 3 H 1.7564002 * 3.0722316 2.4721332 * 2.5663304 * 4 H 1.7593306 * 2.5704238 * 3.0718002 2.4781270 * 5 H 0.0000000 2.4804790 * 2.5682409 * 3.0705486 6 H 2.4804790 * 0.0000000 1.7622865 * 1.7589237 * 7 H 2.5682409 * 1.7622865 * 0.0000000 1.7558979 * 8 H 3.0705486 1.7589237 * 1.7558979 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.20% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07983455E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8968 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.07% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305992939 -78.305992939 0.000518961 0.000281610 0.000000000 1.000000000 2 1 0 -78.305993930 -0.000000991 0.000230840 0.000079367 0.000000000 1.000000000 3 2 0 -78.305994024 -0.000000094 0.000007715 0.000008268 0.000000000 1.000000000 4 3 0 -78.305994024 0.000000000 0.000003012 0.000001833 0.000000000 1.000000000 5 4 0 -78.305994024 0.000000000 0.000000177 0.000000242 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3059940240 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.98% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 236.09%, TOTAL = 94.18% NSERCH= 5 ENERGY= -78.3059940 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000144 0.0011434 -0.0008478 2 C 6.0 -0.0000948 -0.0015743 -0.0000152 3 H 1.0 0.0000388 -0.0008286 0.0008607 4 H 1.0 0.0000136 0.0001480 -0.0000547 5 H 1.0 -0.0001074 -0.0000560 -0.0000516 6 H 1.0 0.0000989 -0.0000882 -0.0000560 7 H 1.0 -0.0000109 0.0013045 0.0002047 8 H 1.0 0.0000475 -0.0000488 -0.0000401 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5380950 0.0000410 2 STRETCH 3 1 1.0860399 0.0000236 3 BEND 3 1 2 110.6834173 -0.0001049 4 STRETCH 4 1 1.0860119 0.0000814 5 BEND 4 1 2 110.8480568 -0.0000931 6 TORSION 4 1 2 3 120.3334951 -0.0002455 7 STRETCH 5 1 1.0862164 0.0000766 8 BEND 5 1 2 110.7072497 0.0001760 9 TORSION 5 1 2 3 -119.6133242 -0.0001230 10 STRETCH 6 2 1.0860546 0.0001323 11 BEND 6 2 1 110.9135836 0.0001136 12 TORSION 6 2 1 3 172.4905827 -0.0000205 13 STRETCH 7 2 1.0860310 0.0000182 14 BEND 7 2 1 110.7153387 -0.0000406 15 TORSION 7 2 1 3 52.0408080 -0.0025343 16 STRETCH 8 2 1.0861464 -0.0000118 17 BEND 8 2 1 110.6403966 0.0001133 18 TORSION 8 2 1 3 -67.5007130 -0.0001062 MAXIMUM GRADIENT = 0.0002455 RMS GRADIENT = 0.0001048 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000089171 PREDICTED ENERGY CHANGE WAS -0.0000084037 RATIO= 1.061 GDIIS STEP HAS LENGTH = 0.002037 RADIUS OF STEP TAKEN= 0.00204 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000036 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.14% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7690203461 0.0006647153 -0.0002944364 C 6.0 0.7690529964 -0.0009737398 -0.0002811481 H 1.0 -1.1526161591 0.7086611816 0.7283979971 H 1.0 -1.1556875976 0.2713170754 -0.9782483710 H 1.0 -1.1533467281 -0.9824315757 0.2555325195 H 1.0 1.1554632219 -0.7969091287 -0.6297490456 H 1.0 1.1533415760 -0.1406826316 1.0058183192 H 1.0 1.1524569252 0.9437246585 -0.3748979632 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9065390 1.5380742 2 STRETCH 3 1 2.0522438 1.0860006 3 BEND 3 1 2 1.9325418 110.7264871 4 STRETCH 4 1 2.0520356 1.0858905 5 BEND 4 1 2 1.9351615 110.8765850 6 TORSION 4 1 2 3 2.1012846 120.3947383 7 STRETCH 5 1 2.0524483 1.0861089 8 BEND 5 1 2 1.9314541 110.6641675 9 TORSION 5 1 2 3 -2.0870177 -119.5773080 10 STRETCH 6 2 2.0519466 1.0858434 11 BEND 6 2 1 1.9354625 110.8938354 12 TORSION 6 2 1 3 3.0108922 172.5114153 13 STRETCH 7 2 2.0522743 1.0860168 14 BEND 7 2 1 1.9326369 110.7319403 15 TORSION 7 2 1 3 0.9082834 52.0408080 16 STRETCH 8 2 2.0525866 1.0861820 17 BEND 8 2 1 1.9305604 110.6129644 18 TORSION 8 2 1 3 -1.1774744 -67.4643122 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5380742 H 1 1.0860006 2 110.7264871 H 1 1.0858905 2 110.8765850 3 120.3947383 0 H 1 1.0861089 2 110.6641675 3 -119.5773080 0 H 2 1.0858434 1 110.8938354 3 172.5114153 0 H 2 1.0860168 1 110.7319403 3 52.0408080 0 H 2 1.0861820 1 110.6129644 3 -67.4643122 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5380742 * 1.0860006 * 1.0858905 * 2 C 1.5380742 * 0.0000000 2.1742510 * 2.1760488 * 3 H 1.0860006 * 2.1742510 * 0.0000000 1.7617949 * 4 H 1.0858905 * 2.1760488 * 1.7617949 * 0.0000000 5 H 1.0861089 * 2.1735503 * 1.7559604 * 1.7590072 * 6 H 2.1762293 * 1.0858434 * 3.0722200 2.5698204 * 7 H 2.1743315 * 1.0860168 * 2.4730119 * 3.0721133 8 H 2.1729622 * 1.0861820 * 2.5662967 * 2.4786478 * H H H H 1 C 1.0861089 * 2.1762293 * 2.1743315 * 2.1729622 * 2 C 2.1735503 * 1.0858434 * 1.0860168 * 1.0861820 * 3 H 1.7559604 * 3.0722200 2.4730119 * 2.5662967 * 4 H 1.7590072 * 2.5698204 * 3.0721133 2.4786478 * 5 H 0.0000000 2.4796664 * 2.5675438 * 3.0698943 6 H 2.4796664 * 0.0000000 1.7623048 * 1.7591942 * 7 H 2.5675438 * 1.7623048 * 0.0000000 1.7556530 * 8 H 3.0698943 1.7591942 * 1.7556530 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.12% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07993548E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8912 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.99% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305994362 -78.305994362 0.000267468 0.000100831 0.000000000 1.000000000 2 1 0 -78.305994502 -0.000000139 0.000121588 0.000032650 0.000000000 1.000000000 3 2 0 -78.305994517 -0.000000015 0.000003631 0.000001590 0.000000000 1.000000000 4 3 0 -78.305994517 0.000000000 0.000001241 0.000000339 0.000000000 1.000000000 5 4 0 -78.305994517 0.000000000 0.000000087 0.000000039 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3059945171 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 406.95%, TOTAL = 94.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.26% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.11% NSERCH= 6 ENERGY= -78.3059945 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000321 0.0013483 -0.0010233 2 C 6.0 0.0000403 -0.0019547 -0.0000932 3 H 1.0 -0.0000322 -0.0009117 0.0008589 4 H 1.0 -0.0000091 0.0000765 0.0000470 5 H 1.0 -0.0000191 0.0000396 -0.0000501 6 H 1.0 -0.0000240 0.0000087 0.0000510 7 H 1.0 0.0000278 0.0013615 0.0001880 8 H 1.0 -0.0000158 0.0000318 0.0000217 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5380742 0.0000290 2 STRETCH 3 1 1.0860006 -0.0000067 3 BEND 3 1 2 110.7264871 0.0000738 4 STRETCH 4 1 1.0858905 -0.0000200 5 BEND 4 1 2 110.8765850 0.0000358 6 TORSION 4 1 2 3 120.3947383 -0.0001653 7 STRETCH 5 1 1.0861089 -0.0000409 8 BEND 5 1 2 110.6641675 0.0000737 9 TORSION 5 1 2 3 -119.5773080 -0.0000740 10 STRETCH 6 2 1.0858434 -0.0000445 11 BEND 6 2 1 110.8938354 -0.0000178 12 TORSION 6 2 1 3 172.5114153 -0.0000663 13 STRETCH 7 2 1.0860168 0.0000088 14 BEND 7 2 1 110.7319403 0.0000510 15 TORSION 7 2 1 3 52.0408080 -0.0026381 16 STRETCH 8 2 1.0861820 0.0000146 17 BEND 8 2 1 110.6129644 -0.0000460 18 TORSION 8 2 1 3 -67.4643122 0.0000612 MAXIMUM GRADIENT = 0.0001653 RMS GRADIENT = 0.0000593 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000004930 PREDICTED ENERGY CHANGE WAS -0.0000004461 RATIO= 1.105 GDIIS STEP HAS LENGTH = 0.001402 RADIUS OF STEP TAKEN= 0.00140 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000017 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.08% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7690220860 0.0007584068 -0.0003193623 C 6.0 0.7690199227 -0.0009905273 -0.0002565143 H 1.0 -1.1526383160 0.7085668340 0.7285173963 H 1.0 -1.1556952358 0.2706496970 -0.9784569134 H 1.0 -1.1528297857 -0.9824660858 0.2558634039 H 1.0 1.1553767078 -0.7966146802 -0.6301270163 H 1.0 1.1531438791 -0.1409901130 1.0058324168 H 1.0 1.1526685090 0.9436182441 -0.3747723536 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9064800 1.5380430 2 STRETCH 3 1 2.0522088 1.0859821 3 BEND 3 1 2 1.9325950 110.7295394 4 STRETCH 4 1 2.0519942 1.0858685 5 BEND 4 1 2 1.9352243 110.8801873 6 TORSION 4 1 2 3 2.1023388 120.4551416 7 STRETCH 5 1 2.0524795 1.0861254 8 BEND 5 1 2 1.9308602 110.6301418 9 TORSION 5 1 2 3 -2.0864458 -119.5445399 10 STRETCH 6 2 2.0519208 1.0858297 11 BEND 6 2 1 1.9354507 110.8931537 12 TORSION 6 2 1 3 3.0111606 172.5267938 13 STRETCH 7 2 2.0522165 1.0859862 14 BEND 7 2 1 1.9325276 110.7256762 15 TORSION 7 2 1 3 0.9082834 52.0408080 16 STRETCH 8 2 2.0525367 1.0861556 17 BEND 8 2 1 1.9307317 110.6227752 18 TORSION 8 2 1 3 -1.1776756 -67.4758397 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5380430 H 1 1.0859821 2 110.7295394 H 1 1.0858685 2 110.8801873 3 120.4551416 0 H 1 1.0861254 2 110.6301418 3 -119.5445399 0 H 2 1.0858297 1 110.8931537 3 172.5267938 0 H 2 1.0859862 1 110.7256762 3 52.0408080 0 H 2 1.0861556 1 110.6227752 3 -67.4758397 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5380430 * 1.0859821 * 1.0858685 * 2 C 1.5380430 * 0.0000000 2.1742478 * 2.1760498 * 3 H 1.0859821 * 2.1742478 * 0.0000000 1.7622548 * 4 H 1.0858685 * 2.1760498 * 1.7622548 * 0.0000000 5 H 1.0861254 * 2.1731079 * 1.7558457 * 1.7589355 * 6 H 2.1761830 * 1.0858297 * 3.0722011 2.5693269 * 7 H 2.1742024 * 1.0859862 * 2.4729097 * 3.0720660 8 H 2.1730381 * 1.0861556 * 2.5665029 * 2.4790855 * H H H H 1 C 1.0861254 * 2.1761830 * 2.1742024 * 2.1730381 * 2 C 2.1731079 * 1.0858297 * 1.0859862 * 1.0861556 * 3 H 1.7558457 * 3.0722011 2.4729097 * 2.5665029 * 4 H 1.7589355 * 2.5693269 * 3.0720660 2.4790855 * 5 H 0.0000000 2.4793824 * 2.5667197 * 3.0696620 6 H 2.4793824 * 0.0000000 1.7624448 * 1.7588701 * 7 H 2.5667197 * 1.7624448 * 0.0000000 1.7556893 * 8 H 3.0696620 1.7588701 * 1.7556893 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.06% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07997794E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8978 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 286.50%, TOTAL = 94.33% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305994611 -78.305994611 0.000175165 0.000063225 0.000000000 1.000000000 2 1 0 -78.305994670 -0.000000060 0.000078689 0.000020683 0.000000000 1.000000000 3 2 0 -78.305994677 -0.000000007 0.000002383 0.000001141 0.000000000 1.000000000 4 3 0 -78.305994677 0.000000000 0.000000856 0.000000278 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3059946769 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.25% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.20% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.06% NSERCH= 7 ENERGY= -78.3059947 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000243 0.0015356 -0.0010727 2 C 6.0 0.0000203 -0.0020076 -0.0000141 3 H 1.0 -0.0000079 -0.0009669 0.0009145 4 H 1.0 0.0000196 0.0000030 0.0000255 5 H 1.0 0.0000208 0.0000230 -0.0000386 6 H 1.0 -0.0000179 0.0000600 0.0000129 7 H 1.0 -0.0000050 0.0013722 0.0001808 8 H 1.0 -0.0000055 -0.0000194 -0.0000084 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5380430 -0.0000074 2 STRETCH 3 1 1.0859821 -0.0000136 3 BEND 3 1 2 110.7295394 0.0000255 4 STRETCH 4 1 1.0858685 -0.0000292 5 BEND 4 1 2 110.8801873 -0.0000202 6 TORSION 4 1 2 3 120.4551416 -0.0000186 7 STRETCH 5 1 1.0861254 -0.0000372 8 BEND 5 1 2 110.6301418 -0.0000167 9 TORSION 5 1 2 3 -119.5445399 -0.0000605 10 STRETCH 6 2 1.0858297 -0.0000578 11 BEND 6 2 1 110.8931537 0.0000058 12 TORSION 6 2 1 3 172.5267938 0.0000519 13 STRETCH 7 2 1.0859862 -0.0000111 14 BEND 7 2 1 110.7256762 -0.0000057 15 TORSION 7 2 1 3 52.0408080 -0.0026565 16 STRETCH 8 2 1.0861556 -0.0000159 17 BEND 8 2 1 110.6227752 0.0000002 18 TORSION 8 2 1 3 -67.4758397 -0.0000288 MAXIMUM GRADIENT = 0.0000605 RMS GRADIENT = 0.0000290 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7690220860 0.0007584068 -0.0003193623 C 6.0 0.7690199227 -0.0009905273 -0.0002565143 H 1.0 -1.1526383160 0.7085668340 0.7285173963 H 1.0 -1.1556952358 0.2706496970 -0.9784569134 H 1.0 -1.1528297857 -0.9824660858 0.2558634039 H 1.0 1.1553767078 -0.7966146802 -0.6301270163 H 1.0 1.1531438791 -0.1409901130 1.0058324168 H 1.0 1.1526685090 0.9436182441 -0.3747723536 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9064800 1.5380430 2 STRETCH 3 1 2.0522088 1.0859821 3 BEND 3 1 2 1.9325950 110.7295394 4 STRETCH 4 1 2.0519942 1.0858685 5 BEND 4 1 2 1.9352243 110.8801873 6 TORSION 4 1 2 3 2.1023388 120.4551416 7 STRETCH 5 1 2.0524795 1.0861254 8 BEND 5 1 2 1.9308602 110.6301418 9 TORSION 5 1 2 3 -2.0864458 -119.5445399 10 STRETCH 6 2 2.0519208 1.0858297 11 BEND 6 2 1 1.9354507 110.8931537 12 TORSION 6 2 1 3 3.0111606 172.5267938 13 STRETCH 7 2 2.0522165 1.0859862 14 BEND 7 2 1 1.9325276 110.7256762 15 TORSION 7 2 1 3 0.9082834 52.0408080 16 STRETCH 8 2 2.0525367 1.0861556 17 BEND 8 2 1 1.9307317 110.6227752 18 TORSION 8 2 1 3 -1.1776756 -67.4758397 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5380430 H 1 1.0859821 2 110.7295394 H 1 1.0858685 2 110.8801873 3 120.4551416 0 H 1 1.0861254 2 110.6301418 3 -119.5445399 0 H 2 1.0858297 1 110.8931537 3 172.5267938 0 H 2 1.0859862 1 110.7256762 3 52.0408080 0 H 2 1.0861556 1 110.6227752 3 -67.4758397 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5380430 * 1.0859821 * 1.0858685 * 2 C 1.5380430 * 0.0000000 2.1742478 * 2.1760498 * 3 H 1.0859821 * 2.1742478 * 0.0000000 1.7622548 * 4 H 1.0858685 * 2.1760498 * 1.7622548 * 0.0000000 5 H 1.0861254 * 2.1731079 * 1.7558457 * 1.7589355 * 6 H 2.1761830 * 1.0858297 * 3.0722011 2.5693269 * 7 H 2.1742024 * 1.0859862 * 2.4729097 * 3.0720660 8 H 2.1730381 * 1.0861556 * 2.5665029 * 2.4790855 * H H H H 1 C 1.0861254 * 2.1761830 * 2.1742024 * 2.1730381 * 2 C 2.1731079 * 1.0858297 * 1.0859862 * 1.0861556 * 3 H 1.7558457 * 3.0722011 2.4729097 * 2.5665029 * 4 H 1.7589355 * 2.5693269 * 3.0720660 2.4790855 * 5 H 0.0000000 2.4793824 * 2.5667197 * 3.0696620 6 H 2.4793824 * 0.0000000 1.7624448 * 1.7588701 * 7 H 2.5667197 * 1.7624448 * 0.0000000 1.7556893 * 8 H 3.0696620 1.7588701 * 1.7556893 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2700890580 ELECTRONIC ENERGY = -120.5760837349 TOTAL ENERGY = -78.3059946769 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0354 -11.0351 -0.9809 -0.8122 -0.5725 A A A A A 1 C 1 S -0.702755 0.700068 0.165537 0.145590 -0.000173 2 C 1 S -0.030767 0.022706 -0.454679 -0.437622 0.000645 3 C 1 X -0.002666 -0.003306 -0.058482 0.148217 -0.000570 4 C 1 Y 0.000020 -0.000014 0.000320 0.000451 -0.127110 5 C 1 Z -0.000018 0.000018 -0.000361 -0.000487 -0.380015 6 C 2 S 0.699357 0.703463 0.165537 -0.145589 -0.000180 7 C 2 S 0.030657 0.022854 -0.454680 0.437620 0.000668 8 C 2 X -0.002682 0.003293 0.058480 0.148222 0.000351 9 C 2 Y 0.000029 0.000022 -0.000510 0.000652 -0.128713 10 C 2 Z 0.000005 0.000004 -0.000136 0.000039 -0.379676 11 H 3 S 0.005023 -0.004907 -0.111783 -0.169012 -0.281440 12 H 4 S 0.005020 -0.004906 -0.111664 -0.169078 0.259146 13 H 5 S 0.005022 -0.004912 -0.111744 -0.169122 0.022381 14 H 6 S -0.004996 -0.004930 -0.111665 0.169097 0.262285 15 H 7 S -0.004999 -0.004932 -0.111781 0.169006 -0.279189 16 H 8 S -0.004998 -0.004936 -0.111745 0.169110 0.016952 6 7 8 9 10 -0.5714 -0.4716 -0.4609 -0.4596 0.6539 A A A A A 1 C 1 S 0.000292 -0.021622 -0.000015 -0.000590 0.003627 2 C 1 S -0.000987 0.091214 0.000002 0.002451 -0.021311 3 C 1 X 0.000287 0.540629 -0.001384 0.008885 -0.020623 4 C 1 Y -0.379685 -0.006558 -0.133902 0.384918 -0.672988 5 C 1 Z 0.130036 0.000778 -0.383784 -0.130695 0.252281 6 C 2 S -0.000308 -0.021624 0.000095 -0.000597 -0.003648 7 C 2 S 0.001042 0.091222 -0.000336 0.002468 0.021465 8 C 2 X 0.000323 -0.540630 0.000518 -0.008849 -0.020496 9 C 2 Y -0.380815 0.006122 0.127252 -0.385192 -0.687754 10 C 2 Z 0.126056 -0.001905 0.385791 0.130667 0.211094 11 H 3 S -0.134528 -0.147451 -0.351742 0.167376 0.299533 12 H 4 S -0.177780 -0.147427 0.321104 0.216580 0.419874 13 H 5 S 0.312314 -0.137615 0.030995 -0.391397 -0.712538 14 H 6 S 0.173169 -0.148314 -0.325295 0.209487 -0.406055 15 H 7 S 0.139337 -0.146510 0.348259 0.175158 -0.315559 16 H 8 S -0.312523 -0.137664 -0.021958 -0.392130 0.714566 11 12 13 14 15 0.6553 0.6868 0.7369 0.7816 0.7888 A A A A A 1 C 1 S 0.000129 0.093350 0.149645 0.180218 0.001744 2 C 1 S -0.000968 -0.536031 -0.969068 -1.148664 -0.011381 3 C 1 X 0.003107 -0.986452 0.440852 0.181107 0.006031 4 C 1 Y 0.262004 0.017621 -0.011953 0.026997 0.796811 5 C 1 Z 0.671871 -0.001416 0.001805 0.043866 -0.302931 6 C 2 S 0.000427 -0.093369 0.149612 -0.180218 0.002905 7 C 2 S -0.002702 0.536151 -0.968867 1.148669 -0.018769 8 C 2 X -0.000381 -0.986403 -0.440978 0.181092 -0.006788 9 C 2 Y 0.202237 0.015216 0.010473 -0.010458 -0.814820 10 C 2 Z 0.691507 -0.007263 -0.005512 -0.049478 0.247995 11 H 3 S -0.657345 -0.084210 0.527587 0.500429 -0.263477 12 H 4 S 0.580897 -0.081499 0.527966 0.570879 -0.407454 13 H 5 S 0.078967 -0.057214 0.510981 0.553595 0.691220 14 H 6 S 0.590482 0.082423 0.527763 -0.574040 -0.388917 15 H 7 S -0.649626 0.082767 0.527621 -0.502685 -0.276488 16 H 8 S 0.061639 0.057541 0.511003 -0.548175 0.695875 16 0.7918 A 1 C 1 S -0.011186 2 C 1 S 0.071342 3 C 1 X -0.006150 4 C 1 Y 0.292365 5 C 1 Z 0.800427 6 C 2 S 0.011212 7 C 2 S -0.071492 8 C 2 X -0.006663 9 C 2 Y -0.258696 10 C 2 Z -0.812756 11 H 3 S -0.661765 12 H 4 S 0.524019 13 H 5 S 0.040151 14 H 6 S -0.534916 15 H 7 S 0.655029 16 H 8 S -0.022210 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.3525767522 TWO ELECTRON ENERGY = 67.7764930173 NUCLEAR REPULSION ENERGY = 42.2700890580 ------------------ TOTAL ENERGY = -78.3059946769 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7764930173 NUCLEUS-ELECTRON POTENTIAL ENERGY = -266.0255175841 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2700890580 ------------------ TOTAL POTENTIAL ENERGY = -155.9789355088 TOTAL KINETIC ENERGY = 77.6729408319 VIRIAL RATIO (V/T) = 2.0081502495 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.006229 0.996745 0.721484 0.577761 0.560709 2 0.996522 1.006451 0.721485 0.577762 0.561209 3 -0.000461 -0.000530 0.092923 0.140621 0.236790 4 -0.000461 -0.000530 0.092662 0.140716 0.200494 5 -0.000461 -0.000531 0.092929 0.140900 0.001513 6 -0.000456 -0.000535 0.092658 0.140745 0.205381 7 -0.000456 -0.000535 0.092921 0.140611 0.233032 8 -0.000456 -0.000535 0.092937 0.140885 0.000871 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.561723 0.835506 0.457560 0.457143 2 0.561200 0.835502 0.456998 0.457732 3 0.053754 0.057216 0.294759 0.066596 4 0.094299 0.057178 0.245944 0.111243 5 0.290742 0.050104 0.002264 0.364467 6 0.089469 0.057841 0.252364 0.104060 7 0.057672 0.056514 0.288983 0.072930 8 0.291142 0.050140 0.001129 0.365830 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18134 1.01071 3 C 1 X 0.96448 1.00088 4 C 1 Y 1.01888 1.04386 5 C 1 Z 1.01815 1.04298 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18134 1.01071 8 C 2 X 0.96448 1.00088 9 C 2 Y 1.01863 1.04355 10 C 2 Z 1.01840 1.04329 11 H 3 S 0.94167 0.97204 12 H 4 S 0.94155 0.97195 13 H 5 S 0.94193 0.97226 14 H 6 S 0.94153 0.97194 15 H 7 S 0.94167 0.97204 16 H 8 S 0.94194 0.97227 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7191946 2 0.3622800 4.7191982 3 0.3849594 -0.0204524 0.6237891 4 0.3851066 -0.0203990 -0.0218722 0.6232348 5 0.3846954 -0.0205266 -0.0222447 -0.0220760 0.6245382 6 -0.0203920 0.3851237 0.0018211 -0.0014033 -0.0028649 7 -0.0204572 0.3849560 -0.0028980 0.0018218 -0.0014337 8 -0.0205279 0.3846811 -0.0014348 -0.0028678 0.0018393 6 7 8 6 0.6231841 7 -0.0218608 0.6237968 8 -0.0220802 -0.0222534 0.6245848 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.174859 -0.174859 6.083750 -0.083750 2 C 6.174861 -0.174861 6.083752 -0.083752 3 H 0.941668 0.058332 0.972040 0.027960 4 H 0.941545 0.058455 0.971950 0.028050 5 H 0.941927 0.058073 0.972259 0.027741 6 H 0.941528 0.058472 0.971938 0.028062 7 H 0.941672 0.058328 0.972043 0.027957 8 H 0.941941 0.058059 0.972269 0.027731 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.538 1.009 1 3 1.086 0.984 1 4 1.086 0.984 1 5 1.086 0.984 2 6 1.086 0.984 2 7 1.086 0.984 2 8 1.086 0.984 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.968 3.968 0.000 2 C 3.968 3.968 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000001 0.000694 0.001798 0.001928 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.00% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 4045.21%, TOTAL = 94.39% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3059946769 -2.434003779E-05 1.535630084E-03-1.072723914E-03 2.030327928E-05-2.007575503E-03 -1.410130585E-05-7.932725682E-06-9.668840078E-04 9.145310905E-04 1.963773547E-05 3.030593746E-06 2.552685210E-05 2.075036988E-05 2.299010014E-05-3.855514832E-05 -1.789681622E-05 5.998456603E-05 1.293734052E-05-4.978082835E-06 1.372209005E-03 1.808259606E-04-5.543723409E-06-1.938483814E-05-8.440875853E-06 1.321777708E-06 6.943898779E-04 1.798282998E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.37% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -7.96594 COORD 2= 0.00000 HAS ENERGY VALUE -78.3059946769 C -0.7690220860 0.0007584068 -0.0003193623 C 0.7690199227 -0.0009905273 -0.0002565143 H -1.1526383160 0.7085668340 0.7285173963 H -1.1556952358 0.2706496970 -0.9784569134 H -1.1528297857 -0.9824660858 0.2558634039 H 1.1553767078 -0.7966146802 -0.6301270163 H 1.1531438791 -0.1409901130 1.0058324168 H 1.1526685090 0.9436182441 -0.3747723536 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00108882 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000055 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.9617119 55.1020320 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7658252783 0.0001359986 0.0000357829 C 6.0 0.7658010226 -0.0059925946 -0.0011221517 H 1.0 -1.1613261762 0.7663723505 0.7059531141 H 1.0 -1.1648070386 0.2306147343 -1.0146631377 H 1.0 -1.1688196027 -0.9916119113 0.3095997786 H 1.0 1.1613009168 -0.7725444240 -0.7066974577 H 1.0 1.1651453623 -0.1488524998 1.0294291270 H 1.0 1.1687953470 0.9857553153 -0.3106861474 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 0.9617119 55.1020320 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 55.1020320 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.32% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04874153E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.20% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.300114834 -78.300114834 0.017898963 0.010891605 0.000000000 1.000000000 2 1 0 -78.301230626 -0.001115792 0.009461081 0.003881525 0.000000000 1.000000000 3 2 0 -78.301368891 -0.000138265 0.000540375 0.000474507 0.000000000 1.000000000 4 3 0 -78.301369366 -0.000000476 0.000087919 0.000047092 0.000000000 1.000000000 5 4 0 -78.301369385 -0.000000019 0.000009547 0.000010821 0.000000000 1.000000000 6 5 0 -78.301369386 0.000000000 0.000000945 0.000001101 0.000000000 1.000000000 7 6 0 -78.301369386 0.000000000 0.000000323 0.000000121 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3013693855 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.07% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.03% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 250.33%, TOTAL = 94.28% NSERCH= 0 ENERGY= -78.3013694 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0295679 -0.0001714 0.0000021 2 C 6.0 -0.0296162 -0.0142858 -0.0027941 3 H 1.0 -0.0085309 0.0161067 0.0149084 4 H 1.0 -0.0085563 0.0050387 -0.0212670 5 H 1.0 -0.0085898 -0.0207478 0.0064039 6 H 1.0 0.0059678 -0.0142121 -0.0199335 7 H 1.0 0.0085284 0.0079742 0.0230451 8 H 1.0 0.0112291 0.0202975 -0.0003650 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0038899 2 STRETCH 3 1 1.1143870 0.0235463 3 BEND 3 1 2 110.9854990 0.0003923 4 STRETCH 4 1 1.1144150 0.0234694 5 BEND 4 1 2 110.9869450 0.0003487 6 TORSION 4 1 2 3 119.9932530 -0.0003976 7 STRETCH 5 1 1.1143600 0.0233503 8 BEND 5 1 2 110.9948120 0.0003283 9 TORSION 5 1 2 3 -120.0061940 -0.0001363 10 STRETCH 6 2 1.1143870 0.0245150 11 BEND 6 2 1 110.9854990 -0.0061799 12 TORSION 6 2 1 3 179.9743770 0.0098991 13 STRETCH 7 2 1.1144150 0.0233448 14 BEND 7 2 1 110.9869450 0.0002661 15 TORSION 7 2 1 3 55.1020320 -0.0217538 16 STRETCH 8 2 1.1143600 0.0222264 17 BEND 8 2 1 110.9948120 0.0071834 18 TORSION 8 2 1 3 -59.9938060 0.0112192 MAXIMUM GRADIENT = 0.0245150 RMS GRADIENT = 0.0141811 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.188878 RADIUS OF STEP TAKEN= 0.18888 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00081604 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000073 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.25% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7685924425 0.0018312805 0.0003267327 C 6.0 0.7686494937 -0.0061545764 -0.0008599254 H 1.0 -1.1480795146 0.7331430959 0.6934240466 H 1.0 -1.1522187170 0.2377176100 -0.9777943329 H 1.0 -1.1577492806 -0.9607771466 0.2862907194 H 1.0 1.1770167002 -0.7548364324 -0.6555229346 H 1.0 1.1531637533 -0.1591229272 0.9934800114 H 1.0 1.1271877603 0.9553526237 -0.3335288069 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9050063 1.5372631 2 STRETCH 3 1 2.0346053 1.0766668 3 BEND 3 1 2 1.9352997 110.8845052 4 STRETCH 4 1 2.0348870 1.0768158 5 BEND 4 1 2 1.9355207 110.8971647 6 TORSION 4 1 2 3 2.0958678 120.0843794 7 STRETCH 5 1 2.0351512 1.0769556 8 BEND 5 1 2 1.9357497 110.9102857 9 TORSION 5 1 2 3 -2.0939580 -119.9749556 10 STRETCH 6 2 2.0316726 1.0751149 11 BEND 6 2 1 1.9648323 112.5766007 12 TORSION 6 2 1 3 3.1015489 177.7056642 13 STRETCH 7 2 2.0352644 1.0770155 14 BEND 7 2 1 1.9358919 110.9184333 15 TORSION 7 2 1 3 0.9617119 55.1020320 16 STRETCH 8 2 2.0385533 1.0787559 17 BEND 8 2 1 1.9049460 109.1453641 18 TORSION 8 2 1 3 -1.0919661 -62.5650488 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5372631 H 1 1.0766668 2 110.8845052 H 1 1.0768158 2 110.8971647 3 120.0843794 0 H 1 1.0769556 2 110.9102857 3 -119.9749556 0 H 2 1.0751149 1 112.5766007 3 177.7056642 0 H 2 1.0770155 1 110.9184333 3 55.1020320 0 H 2 1.0787559 1 109.1453641 3 -62.5650488 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5372631 * 1.0766668 * 1.0768158 * 2 C 1.5372631 * 0.0000000 2.1685113 * 2.1687806 * 3 H 1.0766668 * 2.1685113 * 0.0000000 1.7431106 * 4 H 1.0768158 * 2.1687806 * 1.7431106 * 0.0000000 5 H 1.0769556 * 2.1690486 * 1.7421874 * 1.7419332 * 6 H 2.1881681 * 1.0751149 * 3.0724279 2.5523244 * 7 H 2.1691949 * 1.0770155 * 2.4863413 * 3.0591164 8 H 2.1481725 * 1.0787559 * 2.5061625 * 2.4750297 * H H H H 1 C 1.0769556 * 2.1881681 * 2.1691949 * 2.1481725 * 2 C 2.1690486 * 1.0751149 * 1.0770155 * 1.0787559 * 3 H 1.7421874 * 3.0724279 2.4863413 * 2.5061625 * 4 H 1.7419332 * 2.5523244 * 3.0591164 2.4750297 * 5 H 0.0000000 2.5259764 * 2.5461903 * 3.0457621 6 H 2.5259764 * 0.0000000 1.7534692 * 1.7409508 * 7 H 2.5461903 * 1.7534692 * 0.0000000 1.7331136 * 8 H 3.0457621 1.7409508 * 1.7331136 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.23% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09112116E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 3.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.11% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305049910 -78.305049910 0.010997080 0.006874496 0.000000000 1.000000000 2 1 0 -78.305407037 -0.000357128 0.004654939 0.001587534 0.000000000 1.000000000 3 2 0 -78.305428494 -0.000021456 0.000359677 0.000408934 0.000000000 1.000000000 4 3 0 -78.305428852 -0.000000359 0.000069589 0.000032701 0.000000000 1.000000000 5 4 0 -78.305428862 -0.000000010 0.000018799 0.000007337 0.000000000 1.000000000 6 5 0 -78.305428862 0.000000000 0.000001534 0.000001284 0.000000000 1.000000000 7 6 0 -78.305428862 0.000000000 0.000000202 0.000000099 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3054288622 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 318.18%, TOTAL = 94.39% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.35% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.20% NSERCH= 1 ENERGY= -78.3054289 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0070951 0.0051511 0.0008088 2 C 6.0 0.0072590 -0.0122123 -0.0017559 3 H 1.0 0.0016958 -0.0062615 -0.0055002 4 H 1.0 0.0022726 -0.0018632 0.0079345 5 H 1.0 0.0029605 0.0076146 -0.0025137 6 H 1.0 -0.0009000 0.0086099 0.0051789 7 H 1.0 -0.0023439 0.0046160 -0.0072637 8 H 1.0 -0.0038490 -0.0056548 0.0031113 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5372631 0.0001909 2 STRETCH 3 1 1.0766668 -0.0083914 3 BEND 3 1 2 110.8845052 0.0027415 4 STRETCH 4 1 1.0768158 -0.0084250 5 BEND 4 1 2 110.8971647 0.0015878 6 TORSION 4 1 2 3 120.0843794 -0.0000847 7 STRETCH 5 1 1.0769556 -0.0085434 8 BEND 5 1 2 110.9102857 0.0002753 9 TORSION 5 1 2 3 -119.9749556 -0.0004591 10 STRETCH 6 2 1.0751149 -0.0094911 11 BEND 6 2 1 112.5766007 0.0059301 12 TORSION 6 2 1 3 177.7056642 0.0033353 13 STRETCH 7 2 1.0770155 -0.0081986 14 BEND 7 2 1 110.9184333 0.0012310 15 TORSION 7 2 1 3 55.1020320 -0.0065805 16 STRETCH 8 2 1.0787559 -0.0072789 17 BEND 8 2 1 109.1453641 -0.0030960 18 TORSION 8 2 1 3 -62.5650488 0.0020942 MAXIMUM GRADIENT = 0.0094911 RMS GRADIENT = 0.0052536 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0040594766 PREDICTED ENERGY CHANGE WAS -0.0056520706 RATIO= 0.718 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.051667 RADIUS OF STEP TAKEN= 0.05167 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00010775 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.17% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7686207412 0.0006306994 0.0000006072 C 6.0 0.7685561740 -0.0037314298 -0.0005519758 H 1.0 -1.1438829625 0.7375994957 0.7038707039 H 1.0 -1.1501963596 0.2411395172 -0.9881052222 H 1.0 -1.1580617425 -0.9723258395 0.2865528615 H 1.0 1.1632881163 -0.7698672873 -0.6608953329 H 1.0 1.1519716999 -0.1606640959 1.0034442883 H 1.0 1.1376500381 0.9610381543 -0.3383021777 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9048553 1.5371832 2 STRETCH 3 1 2.0522268 1.0859916 3 BEND 3 1 2 1.9259189 110.3470244 4 STRETCH 4 1 2.0525919 1.0861849 5 BEND 4 1 2 1.9300748 110.5851395 6 TORSION 4 1 2 3 2.0961612 120.1011915 7 STRETCH 5 1 2.0531341 1.0864718 8 BEND 5 1 2 1.9347778 110.8546015 9 TORSION 5 1 2 3 -2.0925531 -119.8944613 10 STRETCH 6 2 2.0517508 1.0857398 11 BEND 6 2 1 1.9452670 111.4555883 12 TORSION 6 2 1 3 3.0905233 177.0739442 13 STRETCH 7 2 2.0524582 1.0861141 14 BEND 7 2 1 1.9316704 110.6765628 15 TORSION 7 2 1 3 0.9617119 55.1020320 16 STRETCH 8 2 2.0537123 1.0867777 17 BEND 8 2 1 1.9147517 109.7071893 18 TORSION 8 2 1 3 -1.0993493 -62.9880758 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5371832 H 1 1.0859916 2 110.3470244 H 1 1.0861849 2 110.5851395 3 120.1011915 0 H 1 1.0864718 2 110.8546015 3 -119.8944613 0 H 2 1.0857398 1 111.4555883 3 177.0739442 0 H 2 1.0861141 1 110.6765628 3 55.1020320 0 H 2 1.0867777 1 109.7071893 3 -62.9880758 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5371832 * 1.0859916 * 1.0861849 * 2 C 1.5371832 * 0.0000000 2.1686877 * 2.1718275 * 3 H 1.0859916 * 2.1686877 * 0.0000000 1.7633193 * 4 H 1.0861849 * 2.1718275 * 1.7633193 * 0.0000000 5 H 1.0864718 * 2.1754220 * 1.7601704 * 1.7599185 * 6 H 2.1823662 * 1.0857398 * 3.0753993 2.5458616 * 7 H 2.1729221 * 1.0861141 * 2.4834594 * 3.0704549 8 H 2.1611801 * 1.0867777 * 2.5182220 * 2.4849022 * H H H H 1 C 1.0864718 * 2.1823662 * 2.1729221 * 2.1611801 * 2 C 2.1754220 * 1.0857398 * 1.0861141 * 1.0867777 * 3 H 1.7601704 * 3.0753993 2.4834594 * 2.5182220 * 4 H 1.7599185 * 2.5458616 * 3.0704549 2.4849022 * 5 H 0.0000000 2.5154150 * 2.5512708 * 3.0657190 6 H 2.5154150 * 0.0000000 1.7723665 * 1.7608967 * 7 H 2.5512708 * 1.7723665 * 0.0000000 1.7489153 * 8 H 3.0657190 1.7608967 * 1.7489153 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.15% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08040438E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9074 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 297.76%, TOTAL = 94.42% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305968162 -78.305968162 0.002878451 0.002023675 0.000000000 1.000000000 2 1 0 -78.306002629 -0.000034467 0.001244032 0.000383261 0.000000000 1.000000000 3 2 0 -78.306005178 -0.000002548 0.000123537 0.000140397 0.000000000 1.000000000 4 3 0 -78.306005213 -0.000000036 0.000019541 0.000012993 0.000000000 1.000000000 5 4 0 -78.306005215 -0.000000001 0.000005829 0.000002687 0.000000000 1.000000000 6 5 0 -78.306005215 0.000000000 0.000000736 0.000000585 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3060052148 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.29% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.25% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.10% NSERCH= 2 ENERGY= -78.3060052 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002824 0.0025097 0.0000310 2 C 6.0 0.0001579 -0.0069523 -0.0009072 3 H 1.0 0.0006639 -0.0001894 0.0007098 4 H 1.0 0.0004623 -0.0001145 -0.0004443 5 H 1.0 0.0001107 -0.0004304 -0.0001400 6 H 1.0 0.0001310 0.0007628 -0.0011614 7 H 1.0 -0.0002986 0.0033938 0.0007768 8 H 1.0 -0.0009447 0.0010203 0.0011353 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5371832 -0.0009494 2 STRETCH 3 1 1.0859916 0.0001021 3 BEND 3 1 2 110.3470244 -0.0015314 4 STRETCH 4 1 1.0861849 0.0002164 5 BEND 4 1 2 110.5851395 -0.0011816 6 TORSION 4 1 2 3 120.1011915 0.0004122 7 STRETCH 5 1 1.0864718 0.0003088 8 BEND 5 1 2 110.8546015 -0.0004875 9 TORSION 5 1 2 3 -119.8944613 -0.0004904 10 STRETCH 6 2 1.0857398 0.0002158 11 BEND 6 2 1 111.4555883 0.0001109 12 TORSION 6 2 1 3 177.0739442 0.0026311 13 STRETCH 7 2 1.0861141 0.0001223 14 BEND 7 2 1 110.6765628 -0.0007715 15 TORSION 7 2 1 3 55.1020320 -0.0066669 16 STRETCH 8 2 1.0867777 0.0002321 17 BEND 8 2 1 109.7071893 -0.0022388 18 TORSION 8 2 1 3 -62.9880758 0.0027207 MAXIMUM GRADIENT = 0.0027207 RMS GRADIENT = 0.0011903 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005763526 PREDICTED ENERGY CHANGE WAS -0.0005658423 RATIO= 1.019 NR STEP HAS LENGTH = 0.023111 RADIUS OF STEP TAKEN= 0.02311 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004760 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000027 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1296.14%, TOTAL = 94.47% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7693021800 0.0002440208 -0.0002051282 C 6.0 0.7693177133 -0.0022693148 -0.0003482676 H 1.0 -1.1518966535 0.7326363821 0.7055510191 H 1.0 -1.1559241707 0.2457654320 -0.9856679261 H 1.0 -1.1599305632 -0.9733035327 0.2841265251 H 1.0 1.1626656334 -0.7745742050 -0.6553718143 H 1.0 1.1559534505 -0.1628921957 1.0025084460 H 1.0 1.1489473509 0.9564830269 -0.3445569913 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9075741 1.5386220 2 STRETCH 3 1 2.0535236 1.0866779 3 BEND 3 1 2 1.9318264 110.6854971 4 STRETCH 4 1 2.0535457 1.0866896 5 BEND 4 1 2 1.9348486 110.8586580 6 TORSION 4 1 2 3 2.0945176 120.0070171 7 STRETCH 5 1 2.0538375 1.0868440 8 BEND 5 1 2 1.9368956 110.9759449 9 TORSION 5 1 2 3 -2.0903677 -119.7692469 10 STRETCH 6 2 2.0529709 1.0863854 11 BEND 6 2 1 1.9425900 111.3022105 12 TORSION 6 2 1 3 3.0781091 176.3626620 13 STRETCH 7 2 2.0536450 1.0867421 14 BEND 7 2 1 1.9347055 110.8504622 15 TORSION 7 2 1 3 0.9617119 55.1020320 16 STRETCH 8 2 2.0543369 1.0871083 17 BEND 8 2 1 1.9260187 110.3527436 18 TORSION 8 2 1 3 -1.1117288 -63.6973680 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5386220 H 1 1.0866779 2 110.6854971 H 1 1.0866896 2 110.8586580 3 120.0070171 0 H 1 1.0868440 2 110.9759449 3 -119.7692469 0 H 2 1.0863854 1 111.3022105 3 176.3626620 0 H 2 1.0867421 1 110.8504622 3 55.1020320 0 H 2 1.0871083 1 110.3527436 3 -63.6973680 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5386220 * 1.0866779 * 1.0866896 * 2 C 1.5386220 * 0.0000000 2.1747287 * 2.1769089 * 3 H 1.0866779 * 2.1747287 * 0.0000000 1.7599094 * 4 H 1.0866896 * 2.1769089 * 1.7599094 * 0.0000000 5 H 1.0868440 * 2.1784931 * 1.7572405 * 1.7602622 * 6 H 2.1822205 * 1.0863854 * 3.0791222 2.5546129 * 7 H 2.1768457 * 1.0867421 * 2.4932564 * 3.0764630 8 H 2.1708645 * 1.0871083 * 2.5390387 * 2.4957114 * H H H H 1 C 1.0868440 * 2.1822205 * 2.1768457 * 2.1708645 * 2 C 2.1784931 * 1.0863854 * 1.0867421 * 1.0871083 * 3 H 1.7572405 * 3.0791222 2.4932564 * 2.5390387 * 4 H 1.7602622 * 2.5546129 * 3.0764630 2.4957114 * 5 H 0.0000000 2.5132854 * 2.5565911 * 3.0741237 6 H 2.5132854 * 0.0000000 1.7671352 * 1.7587931 * 7 H 2.5565911 * 1.7671352 * 0.0000000 1.7514666 * 8 H 3.0741237 1.7587931 * 1.7514666 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.45% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07851236E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9042 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.32% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306054532 -78.306054532 0.002160712 0.000902793 0.000000000 1.000000000 2 1 0 -78.306069604 -0.000015072 0.000957316 0.000299499 0.000000000 1.000000000 3 2 0 -78.306071236 -0.000001632 0.000040296 0.000018325 0.000000000 1.000000000 4 3 0 -78.306071241 -0.000000005 0.000015139 0.000004660 0.000000000 1.000000000 5 4 0 -78.306071241 0.000000000 0.000000583 0.000000525 0.000000000 1.000000000 6 5 0 -78.306071241 0.000000000 0.000000201 0.000000091 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3060712411 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.18% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.13% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 248.11%, TOTAL = 94.37% NSERCH= 3 ENERGY= -78.3060712 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0006666 0.0010159 -0.0005249 2 C 6.0 -0.0006226 -0.0043620 -0.0005405 3 H 1.0 -0.0005320 -0.0001534 0.0006869 4 H 1.0 -0.0004757 0.0004155 -0.0003683 5 H 1.0 -0.0006852 -0.0003323 0.0002656 6 H 1.0 0.0007076 0.0003519 -0.0008828 7 H 1.0 0.0005569 0.0023240 0.0008134 8 H 1.0 0.0003844 0.0007403 0.0005506 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5386220 0.0010279 2 STRETCH 3 1 1.0866779 0.0005301 3 BEND 3 1 2 110.6854971 0.0007564 4 STRETCH 4 1 1.0866896 0.0005972 5 BEND 4 1 2 110.8586580 0.0005795 6 TORSION 4 1 2 3 120.0070171 -0.0006019 7 STRETCH 5 1 1.0868440 0.0006134 8 BEND 5 1 2 110.9759449 0.0010231 9 TORSION 5 1 2 3 -119.7692469 0.0003096 10 STRETCH 6 2 1.0863854 0.0005383 11 BEND 6 2 1 111.3022105 0.0011273 12 TORSION 6 2 1 3 176.3626620 0.0017242 13 STRETCH 7 2 1.0867421 0.0006053 14 BEND 7 2 1 110.8504622 0.0007420 15 TORSION 7 2 1 3 55.1020320 -0.0046521 16 STRETCH 8 2 1.0871083 0.0006128 17 BEND 8 2 1 110.3527436 0.0003724 18 TORSION 8 2 1 3 -63.6973680 0.0014802 MAXIMUM GRADIENT = 0.0017242 RMS GRADIENT = 0.0008379 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000660263 PREDICTED ENERGY CHANGE WAS -0.0000565743 RATIO= 1.167 GDIIS STEP HAS LENGTH = 0.025946 RADIUS OF STEP TAKEN= 0.02595 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005172 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000021 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.35% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7688774240 0.0001416048 -0.0003014941 C 6.0 0.7688946386 -0.0005269675 -0.0001091405 H 1.0 -1.1513830890 0.7280313463 0.7095767662 H 1.0 -1.1548582476 0.2488840872 -0.9845345725 H 1.0 -1.1538030529 -0.9764536341 0.2785781969 H 1.0 1.1544116824 -0.7820095621 -0.6482863146 H 1.0 1.1528872577 -0.1665009446 1.0022816254 H 1.0 1.1525404772 0.9526372321 -0.3527262766 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9059683 1.5377722 2 STRETCH 3 1 2.0528212 1.0863062 3 BEND 3 1 2 1.9308510 110.6296142 4 STRETCH 4 1 2.0523929 1.0860795 5 BEND 4 1 2 1.9343544 110.8303433 6 TORSION 4 1 2 3 2.0964206 120.1160507 7 STRETCH 5 1 2.0524895 1.0861307 8 BEND 5 1 2 1.9326172 110.7308069 9 TORSION 5 1 2 3 -2.0904129 -119.7718390 10 STRETCH 6 2 2.0523088 1.0860350 11 BEND 6 2 1 1.9339401 110.8066080 12 TORSION 6 2 1 3 3.0611395 175.3903748 13 STRETCH 7 2 2.0525809 1.0861791 14 BEND 7 2 1 1.9323286 110.7142760 15 TORSION 7 2 1 3 0.9617119 55.1020320 16 STRETCH 8 2 2.0528071 1.0862987 17 BEND 8 2 1 1.9313002 110.6553509 18 TORSION 8 2 1 3 -1.1273372 -64.5916616 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5377722 H 1 1.0863062 2 110.6296142 H 1 1.0860795 2 110.8303433 3 120.1160507 0 H 1 1.0861307 2 110.7308069 3 -119.7718390 0 H 2 1.0860350 1 110.8066080 3 175.3903748 0 H 2 1.0861791 1 110.7142760 3 55.1020320 0 H 2 1.0862987 1 110.6553509 3 -64.5916616 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5377722 * 1.0863062 * 1.0860795 * 2 C 1.5377722 * 0.0000000 2.1729974 * 2.1753447 * 3 H 1.0863062 * 2.1729974 * 0.0000000 1.7605702 * 4 H 1.0860795 * 2.1753447 * 1.7605702 * 0.0000000 5 H 1.0861307 * 2.1741357 * 1.7581339 * 1.7598033 * 6 H 2.1750140 * 1.0860350 * 3.0725731 2.5511825 * 7 H 2.1739646 * 1.0861791 * 2.4890814 * 3.0733813 8 H 2.1733150 * 1.0862987 * 2.5469588 * 2.4936999 * H H H H 1 C 1.0861307 * 2.1750140 * 2.1739646 * 2.1733150 * 2 C 2.1741357 * 1.0860350 * 1.0861791 * 1.0862987 * 3 H 1.7581339 * 3.0725731 2.4890814 * 2.5469588 * 4 H 1.7598033 * 2.5511825 * 3.0733813 2.4936999 * 5 H 0.0000000 2.4949432 * 2.5496255 * 3.0723212 6 H 2.4949432 * 0.0000000 1.7615981 * 1.7596473 * 7 H 2.5496255 * 1.7615981 * 0.0000000 1.7574176 * 8 H 3.0723212 1.7596473 * 1.7574176 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.33% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07985936E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8988 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.21% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306085973 -78.306085973 0.002598884 0.001114256 0.000000000 1.000000000 2 1 0 -78.306105745 -0.000019771 0.001149206 0.000368634 0.000000000 1.000000000 3 2 0 -78.306107937 -0.000002193 0.000049288 0.000020628 0.000000000 1.000000000 4 3 0 -78.306107942 -0.000000004 0.000017775 0.000004578 0.000000000 1.000000000 5 4 0 -78.306107942 0.000000000 0.000000595 0.000000401 0.000000000 1.000000000 6 5 0 -78.306107942 0.000000000 0.000000217 0.000000109 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061079419 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 122.72%, TOTAL = 94.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.26% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 222.13%, TOTAL = 94.48% NSERCH= 4 ENERGY= -78.3061079 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001143 0.0001916 -0.0007847 2 C 6.0 -0.0000703 -0.0010389 0.0000027 3 H 1.0 0.0000608 -0.0002393 0.0006308 4 H 1.0 -0.0000687 0.0002274 -0.0000211 5 H 1.0 -0.0000351 -0.0000459 -0.0000272 6 H 1.0 -0.0000783 -0.0000906 -0.0000449 7 H 1.0 0.0000299 0.0008364 0.0002805 8 H 1.0 0.0000474 0.0001592 -0.0000361 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5377722 -0.0000712 2 STRETCH 3 1 1.0863062 0.0002305 3 BEND 3 1 2 110.6296142 -0.0003118 4 STRETCH 4 1 1.0860795 0.0000956 5 BEND 4 1 2 110.8303433 0.0000765 6 TORSION 4 1 2 3 120.1160507 -0.0004130 7 STRETCH 5 1 1.0861307 0.0000467 8 BEND 5 1 2 110.7308069 0.0000406 9 TORSION 5 1 2 3 -119.7718390 -0.0000744 10 STRETCH 6 2 1.0860350 0.0000642 11 BEND 6 2 1 110.8066080 -0.0002218 12 TORSION 6 2 1 3 175.3903748 -0.0000447 13 STRETCH 7 2 1.0861791 0.0001416 14 BEND 7 2 1 110.7142760 -0.0000451 15 TORSION 7 2 1 3 55.1020320 -0.0016722 16 STRETCH 8 2 1.0862987 0.0001681 17 BEND 8 2 1 110.6553509 -0.0000263 18 TORSION 8 2 1 3 -64.5916616 0.0000411 MAXIMUM GRADIENT = 0.0004130 RMS GRADIENT = 0.0001596 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000367008 PREDICTED ENERGY CHANGE WAS -0.0000369731 RATIO= 0.993 GDIIS STEP HAS LENGTH = 0.002425 RADIUS OF STEP TAKEN= 0.00242 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000052 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.45% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7689164616 0.0003418180 -0.0001987185 C 6.0 0.7689012266 -0.0005763879 -0.0001497982 H 1.0 -1.1523108179 0.7275185093 0.7094736403 H 1.0 -1.1544094901 0.2478419098 -0.9848414424 H 1.0 -1.1536364381 -0.9763384690 0.2786422577 H 1.0 1.1549316573 -0.7816392615 -0.6484883620 H 1.0 1.1529504105 -0.1669487306 1.0019769550 H 1.0 1.1526560791 0.9523591030 -0.3526132499 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9060548 1.5378180 2 STRETCH 3 1 2.0522565 1.0860074 3 BEND 3 1 2 1.9320102 110.6960300 4 STRETCH 4 1 2.0522308 1.0859938 5 BEND 4 1 2 1.9338525 110.8015866 6 TORSION 4 1 2 3 2.0981372 120.2144043 7 STRETCH 5 1 2.0524776 1.0861244 8 BEND 5 1 2 1.9322864 110.7118564 9 TORSION 5 1 2 3 -2.0901604 -119.7573675 10 STRETCH 6 2 2.0522648 1.0860118 11 BEND 6 2 1 1.9346383 110.8466094 12 TORSION 6 2 1 3 3.0611753 175.3924248 13 STRETCH 7 2 2.0522735 1.0860164 14 BEND 7 2 1 1.9323757 110.7169693 15 TORSION 7 2 1 3 0.9617119 55.1020320 16 STRETCH 8 2 2.0524064 1.0860867 17 BEND 8 2 1 1.9313613 110.6588521 18 TORSION 8 2 1 3 -1.1275822 -64.6056989 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5378180 H 1 1.0860074 2 110.6960300 H 1 1.0859938 2 110.8015866 3 120.2144043 0 H 1 1.0861244 2 110.7118564 3 -119.7573675 0 H 2 1.0860118 1 110.8466094 3 175.3924248 0 H 2 1.0860164 1 110.7169693 3 55.1020320 0 H 2 1.0860867 1 110.6588521 3 -64.6056989 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5378180 * 1.0860074 * 1.0859938 * 2 C 1.5378180 * 0.0000000 2.1736475 * 2.1749606 * 3 H 1.0860074 * 2.1736475 * 0.0000000 1.7609082 * 4 H 1.0859938 * 2.1749606 * 1.7609082 * 0.0000000 5 H 1.0861244 * 2.1739337 * 1.7574829 * 1.7592638 * 6 H 2.1755380 * 1.0860118 * 3.0732696 2.5506904 * 7 H 2.1739169 * 1.0860164 * 2.4899516 * 3.0730129 8 H 2.1732404 * 1.0860867 * 2.5478332 * 2.4937138 * H H H H 1 C 1.0861244 * 2.1755380 * 2.1739169 * 2.1732404 * 2 C 2.1739337 * 1.0860118 * 1.0860164 * 1.0860867 * 3 H 1.7574829 * 3.0732696 2.4899516 * 2.5478332 * 4 H 1.7592638 * 2.5506904 * 3.0730129 2.4937138 * 5 H 0.0000000 2.4953889 * 2.5492485 * 3.0720259 6 H 2.4953889 * 0.0000000 1.7612167 * 1.7590616 * 7 H 2.5492485 * 1.7612167 * 0.0000000 1.7572037 * 8 H 3.0720259 1.7590616 * 1.7572037 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.43% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07997041E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8950 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.30% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306108721 -78.306108721 0.000229605 0.000066907 0.000000000 1.000000000 2 1 0 -78.306108837 -0.000000117 0.000098097 0.000023362 0.000000000 1.000000000 3 2 0 -78.306108849 -0.000000011 0.000003829 0.000001698 0.000000000 1.000000000 4 3 0 -78.306108849 0.000000000 0.000001432 0.000000417 0.000000000 1.000000000 5 4 0 -78.306108849 0.000000000 0.000000121 0.000000059 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061088490 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.20% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 865.43%, TOTAL = 94.54% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.40% NSERCH= 5 ENERGY= -78.3061088 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000112 0.0007425 -0.0005372 2 C 6.0 -0.0000241 -0.0010262 -0.0000328 3 H 1.0 0.0000391 -0.0005297 0.0005348 4 H 1.0 0.0000187 0.0000711 -0.0000109 5 H 1.0 -0.0000540 -0.0000100 -0.0000456 6 H 1.0 0.0000518 -0.0000216 -0.0000189 7 H 1.0 -0.0000187 0.0008190 0.0001329 8 H 1.0 -0.0000015 -0.0000452 -0.0000223 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5378180 0.0000077 2 STRETCH 3 1 1.0860074 -0.0000190 3 BEND 3 1 2 110.6960300 -0.0000717 4 STRETCH 4 1 1.0859938 0.0000195 5 BEND 4 1 2 110.8015866 -0.0000561 6 TORSION 4 1 2 3 120.2144043 -0.0001271 7 STRETCH 5 1 1.0861244 0.0000164 8 BEND 5 1 2 110.7118564 0.0001059 9 TORSION 5 1 2 3 -119.7573675 -0.0000894 10 STRETCH 6 2 1.0860118 0.0000452 11 BEND 6 2 1 110.8466094 0.0000784 12 TORSION 6 2 1 3 175.3924248 0.0000014 13 STRETCH 7 2 1.0860164 -0.0000094 14 BEND 7 2 1 110.7169693 -0.0000347 15 TORSION 7 2 1 3 55.1020320 -0.0015927 16 STRETCH 8 2 1.0860867 -0.0000329 17 BEND 8 2 1 110.6588521 0.0000223 18 TORSION 8 2 1 3 -64.6056989 -0.0000702 MAXIMUM GRADIENT = 0.0001271 RMS GRADIENT = 0.0000581 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000009071 PREDICTED ENERGY CHANGE WAS -0.0000007874 RATIO= 1.152 GDIIS STEP HAS LENGTH = 0.001458 RADIUS OF STEP TAKEN= 0.00146 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000019 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.36% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7689033371 0.0004538637 -0.0002263758 C 6.0 0.7689133299 -0.0006170338 -0.0001481122 H 1.0 -1.1528645108 0.7273488375 0.7093977810 H 1.0 -1.1545567084 0.2472431591 -0.9849268145 H 1.0 -1.1530889821 -0.9763079748 0.2789405033 H 1.0 1.1545631696 -0.7816248089 -0.6486296515 H 1.0 1.1531299657 -0.1672048063 1.0018655787 H 1.0 1.1526980836 0.9524885090 -0.3521883622 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9060530 1.5378170 2 STRETCH 3 1 2.0522190 1.0859875 3 BEND 3 1 2 1.9326326 110.7316935 4 STRETCH 4 1 2.0521316 1.0859413 5 BEND 4 1 2 1.9340710 110.8141075 6 TORSION 4 1 2 3 2.0990566 120.2670820 7 STRETCH 5 1 2.0524170 1.0860923 8 BEND 5 1 2 1.9316709 110.6765896 9 TORSION 5 1 2 3 -2.0896858 -119.7301775 10 STRETCH 6 2 2.0520957 1.0859223 11 BEND 6 2 1 1.9343588 110.8305966 12 TORSION 6 2 1 3 3.0611565 175.3913452 13 STRETCH 7 2 2.0522507 1.0860043 14 BEND 7 2 1 1.9325799 110.7286729 15 TORSION 7 2 1 3 0.9617119 55.1020320 16 STRETCH 8 2 2.0524490 1.0861092 17 BEND 8 2 1 1.9312831 110.6543694 18 TORSION 8 2 1 3 -1.1273188 -64.5906086 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5378170 H 1 1.0859875 2 110.7316935 H 1 1.0859413 2 110.8141075 3 120.2670820 0 H 1 1.0860923 2 110.6765896 3 -119.7301775 0 H 2 1.0859223 1 110.8305966 3 175.3913452 0 H 2 1.0860043 1 110.7286729 3 55.1020320 0 H 2 1.0861092 1 110.6543694 3 -64.5906086 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5378170 * 1.0859875 * 1.0859413 * 2 C 1.5378170 * 0.0000000 2.1740791 * 2.1750772 * 3 H 1.0859875 * 2.1740791 * 0.0000000 1.7610338 * 4 H 1.0859413 * 2.1750772 * 1.7610338 * 0.0000000 5 H 1.0860923 * 2.1734664 * 1.7571966 * 1.7591021 * 6 H 2.1752695 * 1.0859223 * 3.0733471 2.5502352 * 7 H 2.1740538 * 1.0860043 * 2.4906574 * 3.0731952 8 H 2.1732002 * 1.0861092 * 2.5481899 * 2.4942241 * H H H H 1 C 1.0860923 * 2.1752695 * 2.1740538 * 2.1732002 * 2 C 2.1734664 * 1.0859223 * 1.0860043 * 1.0861092 * 3 H 1.7571966 * 3.0733471 2.4906574 * 2.5481899 * 4 H 1.7591021 * 2.5502352 * 3.0731952 2.4942241 * 5 H 0.0000000 2.4947037 * 2.5487084 * 3.0716825 6 H 2.4947037 * 0.0000000 1.7611498 * 1.7592697 * 7 H 2.5487084 * 1.7611498 * 0.0000000 1.7570360 * 8 H 3.0716825 1.7592697 * 1.7570360 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.24% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08000550E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8968 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 296.25%, TOTAL = 94.51% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306108946 -78.306108946 0.000189474 0.000066622 0.000000000 1.000000000 2 1 0 -78.306109021 -0.000000075 0.000085933 0.000022544 0.000000000 1.000000000 3 2 0 -78.306109029 -0.000000009 0.000002976 0.000001296 0.000000000 1.000000000 4 3 0 -78.306109029 0.000000000 0.000001104 0.000000281 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061090292 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.38% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.24% NSERCH= 6 ENERGY= -78.3061090 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000064 0.0009161 -0.0006330 2 C 6.0 0.0000281 -0.0012095 -0.0000836 3 H 1.0 -0.0000158 -0.0005937 0.0005511 4 H 1.0 0.0000133 0.0000194 0.0000237 5 H 1.0 -0.0000025 0.0000220 -0.0000334 6 H 1.0 -0.0000077 0.0000022 0.0000408 7 H 1.0 0.0000126 0.0008435 0.0001122 8 H 1.0 -0.0000216 -0.0000001 0.0000222 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5378170 0.0000117 2 STRETCH 3 1 1.0859875 -0.0000317 3 BEND 3 1 2 110.7316935 0.0000583 4 STRETCH 4 1 1.0859413 -0.0000218 5 BEND 4 1 2 110.8141075 -0.0000121 6 TORSION 4 1 2 3 120.2670820 -0.0000472 7 STRETCH 5 1 1.0860923 -0.0000275 8 BEND 5 1 2 110.6765896 0.0000267 9 TORSION 5 1 2 3 -119.7301775 -0.0000501 10 STRETCH 6 2 1.0859223 -0.0000287 11 BEND 6 2 1 110.8305966 0.0000054 12 TORSION 6 2 1 3 175.3913452 -0.0000575 13 STRETCH 7 2 1.0860043 -0.0000214 14 BEND 7 2 1 110.7286729 0.0000431 15 TORSION 7 2 1 3 55.1020320 -0.0016325 16 STRETCH 8 2 1.0861092 -0.0000149 17 BEND 8 2 1 110.6543694 -0.0000358 18 TORSION 8 2 1 3 -64.5906086 0.0000399 MAXIMUM GRADIENT = 0.0000583 RMS GRADIENT = 0.0000341 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000001802 PREDICTED ENERGY CHANGE WAS -0.0000001710 RATIO= 1.054 GDIIS STEP HAS LENGTH = 0.000692 RADIUS OF STEP TAKEN= 0.00069 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1328.76%, TOTAL = 94.59% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7689052425 0.0004825355 -0.0002516959 C 6.0 0.7689034862 -0.0006179078 -0.0001295314 H 1.0 -1.1528270665 0.7273383550 0.7094777125 H 1.0 -1.1546629509 0.2469683789 -0.9849950431 H 1.0 -1.1528669150 -0.9763258481 0.2791430837 H 1.0 1.1545063139 -0.7814527660 -0.6488614544 H 1.0 1.1529714115 -0.1673371089 1.0019367700 H 1.0 1.1529001191 0.9524209223 -0.3521617915 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9060381 1.5378091 2 STRETCH 3 1 2.0522732 1.0860162 3 BEND 3 1 2 1.9325777 110.7285443 4 STRETCH 4 1 2.0521449 1.0859483 5 BEND 4 1 2 1.9342035 110.8216976 6 TORSION 4 1 2 3 2.0994752 120.2910691 7 STRETCH 5 1 2.0524571 1.0861135 8 BEND 5 1 2 1.9314167 110.6620275 9 TORSION 5 1 2 3 -2.0893605 -119.7115397 10 STRETCH 6 2 2.0521118 1.0859308 11 BEND 6 2 1 1.9343059 110.8275657 12 TORSION 6 2 1 3 3.0613542 175.4026764 13 STRETCH 7 2 2.0522811 1.0860204 14 BEND 7 2 1 1.9324593 110.7217622 15 TORSION 7 2 1 3 0.9617119 55.1020320 16 STRETCH 8 2 2.0524750 1.0861230 17 BEND 8 2 1 1.9314589 110.6644443 18 TORSION 8 2 1 3 -1.1274556 -64.5984451 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5378091 H 1 1.0860162 2 110.7285443 H 1 1.0859483 2 110.8216976 3 120.2910691 0 H 1 1.0861135 2 110.6620275 3 -119.7115397 0 H 2 1.0859308 1 110.8275657 3 175.4026764 0 H 2 1.0860204 1 110.7217622 3 55.1020320 0 H 2 1.0861230 1 110.6644443 3 -64.5984451 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5378091 * 1.0860162 * 1.0859483 * 2 C 1.5378091 * 0.0000000 2.1740541 * 2.1751705 * 3 H 1.0860162 * 2.1740541 * 0.0000000 1.7612486 * 4 H 1.0859483 * 2.1751705 * 1.7612486 * 0.0000000 5 H 1.0861135 * 2.1732926 * 1.7571738 * 1.7591183 * 6 H 2.1752309 * 1.0859308 * 3.0733245 2.5500781 * 7 H 2.1739722 * 1.0860204 * 2.4905186 * 3.0732269 8 H 2.1733300 * 1.0861230 * 2.5483560 * 2.4945919 * H H H H 1 C 1.0861135 * 2.1752309 * 2.1739722 * 2.1733300 * 2 C 2.1732926 * 1.0859308 * 1.0860204 * 1.0861230 * 3 H 1.7571738 * 3.0733245 2.4905186 * 2.5483560 * 4 H 1.7591183 * 2.5500781 * 3.0732269 2.4945919 * 5 H 0.0000000 2.4946220 * 2.5482904 * 3.0716724 6 H 2.4946220 * 0.0000000 1.7613277 * 1.7590768 * 7 H 2.5482904 * 1.7613277 * 0.0000000 1.7571115 * 8 H 3.0716724 1.7590768 * 1.7571115 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.57% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07999370E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8988 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.46% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306109051 -78.306109051 0.000076650 0.000034447 0.000000000 1.000000000 2 1 0 -78.306109067 -0.000000016 0.000035224 0.000011483 0.000000000 1.000000000 3 2 0 -78.306109069 -0.000000002 0.000001076 0.000000574 0.000000000 1.000000000 4 3 0 -78.306109069 0.000000000 0.000000403 0.000000133 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061090688 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.39% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.35% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 246.05%, TOTAL = 94.58% NSERCH= 7 ENERGY= -78.3061091 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000096 0.0009577 -0.0006837 2 C 6.0 0.0000062 -0.0012327 -0.0000312 3 H 1.0 -0.0000104 -0.0005934 0.0005963 4 H 1.0 0.0000116 -0.0000037 0.0000060 5 H 1.0 0.0000086 0.0000052 -0.0000200 6 H 1.0 -0.0000075 0.0000285 -0.0000001 7 H 1.0 -0.0000036 0.0008510 0.0001414 8 H 1.0 0.0000048 -0.0000125 -0.0000088 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5378091 0.0000001 2 STRETCH 3 1 1.0860162 -0.0000038 3 BEND 3 1 2 110.7285443 0.0000247 4 STRETCH 4 1 1.0859483 -0.0000104 5 BEND 4 1 2 110.8216976 -0.0000173 6 TORSION 4 1 2 3 120.2910691 0.0000041 7 STRETCH 5 1 1.0861135 -0.0000128 8 BEND 5 1 2 110.6620275 -0.0000089 9 TORSION 5 1 2 3 -119.7115397 -0.0000343 10 STRETCH 6 2 1.0859308 -0.0000231 11 BEND 6 2 1 110.8275657 0.0000015 12 TORSION 6 2 1 3 175.4026764 0.0000351 13 STRETCH 7 2 1.0860204 -0.0000014 14 BEND 7 2 1 110.7217622 -0.0000081 15 TORSION 7 2 1 3 55.1020320 -0.0016559 16 STRETCH 8 2 1.0861230 -0.0000065 17 BEND 8 2 1 110.6644443 0.0000155 18 TORSION 8 2 1 3 -64.5984451 -0.0000241 MAXIMUM GRADIENT = 0.0000351 RMS GRADIENT = 0.0000169 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7689052425 0.0004825355 -0.0002516959 C 6.0 0.7689034862 -0.0006179078 -0.0001295314 H 1.0 -1.1528270665 0.7273383550 0.7094777125 H 1.0 -1.1546629509 0.2469683789 -0.9849950431 H 1.0 -1.1528669150 -0.9763258481 0.2791430837 H 1.0 1.1545063139 -0.7814527660 -0.6488614544 H 1.0 1.1529714115 -0.1673371089 1.0019367700 H 1.0 1.1529001191 0.9524209223 -0.3521617915 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9060381 1.5378091 2 STRETCH 3 1 2.0522732 1.0860162 3 BEND 3 1 2 1.9325777 110.7285443 4 STRETCH 4 1 2.0521449 1.0859483 5 BEND 4 1 2 1.9342035 110.8216976 6 TORSION 4 1 2 3 2.0994752 120.2910691 7 STRETCH 5 1 2.0524571 1.0861135 8 BEND 5 1 2 1.9314167 110.6620275 9 TORSION 5 1 2 3 -2.0893605 -119.7115397 10 STRETCH 6 2 2.0521118 1.0859308 11 BEND 6 2 1 1.9343059 110.8275657 12 TORSION 6 2 1 3 3.0613542 175.4026764 13 STRETCH 7 2 2.0522811 1.0860204 14 BEND 7 2 1 1.9324593 110.7217622 15 TORSION 7 2 1 3 0.9617119 55.1020320 16 STRETCH 8 2 2.0524750 1.0861230 17 BEND 8 2 1 1.9314589 110.6644443 18 TORSION 8 2 1 3 -1.1274556 -64.5984451 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5378091 H 1 1.0860162 2 110.7285443 H 1 1.0859483 2 110.8216976 3 120.2910691 0 H 1 1.0861135 2 110.6620275 3 -119.7115397 0 H 2 1.0859308 1 110.8275657 3 175.4026764 0 H 2 1.0860204 1 110.7217622 3 55.1020320 0 H 2 1.0861230 1 110.6644443 3 -64.5984451 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5378091 * 1.0860162 * 1.0859483 * 2 C 1.5378091 * 0.0000000 2.1740541 * 2.1751705 * 3 H 1.0860162 * 2.1740541 * 0.0000000 1.7612486 * 4 H 1.0859483 * 2.1751705 * 1.7612486 * 0.0000000 5 H 1.0861135 * 2.1732926 * 1.7571738 * 1.7591183 * 6 H 2.1752309 * 1.0859308 * 3.0733245 2.5500781 * 7 H 2.1739722 * 1.0860204 * 2.4905186 * 3.0732269 8 H 2.1733300 * 1.0861230 * 2.5483560 * 2.4945919 * H H H H 1 C 1.0861135 * 2.1752309 * 2.1739722 * 2.1733300 * 2 C 2.1732926 * 1.0859308 * 1.0860204 * 1.0861230 * 3 H 1.7571738 * 3.0733245 2.4905186 * 2.5483560 * 4 H 1.7591183 * 2.5500781 * 3.0732269 2.4945919 * 5 H 0.0000000 2.4946220 * 2.5482904 * 3.0716724 6 H 2.4946220 * 0.0000000 1.7613277 * 1.7590768 * 7 H 2.5482904 * 1.7613277 * 0.0000000 1.7571115 * 8 H 3.0716724 1.7590768 * 1.7571115 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2725675991 ELECTRONIC ENERGY = -120.5786766679 TOTAL ENERGY = -78.3061090688 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0355 -11.0352 -0.9810 -0.8121 -0.5724 A A A A A 1 C 1 S -0.702220 0.700605 0.165543 0.145589 0.000114 2 C 1 S -0.030751 0.022729 -0.454673 -0.437648 -0.000425 3 C 1 X -0.002673 -0.003302 -0.058569 0.148223 0.000343 4 C 1 Y 0.000013 -0.000009 0.000202 0.000280 0.125698 5 C 1 Z -0.000012 0.000011 -0.000237 -0.000306 0.380676 6 C 2 S 0.699894 0.702928 0.165544 -0.145589 0.000116 7 C 2 S 0.030676 0.022831 -0.454673 0.437647 -0.000430 8 C 2 X -0.002684 0.003293 0.058567 0.148227 -0.000247 9 C 2 Y 0.000018 0.000014 -0.000313 0.000402 0.126562 10 C 2 Z 0.000003 0.000003 -0.000092 0.000043 0.380463 11 H 3 S 0.005018 -0.004912 -0.111740 -0.169043 0.277430 12 H 4 S 0.005016 -0.004911 -0.111663 -0.169085 -0.264139 13 H 5 S 0.005017 -0.004915 -0.111717 -0.169107 -0.013348 14 H 6 S -0.004999 -0.004928 -0.111665 0.169094 -0.265466 15 H 7 S -0.005001 -0.004929 -0.111741 0.169034 0.276378 16 H 8 S -0.005001 -0.004931 -0.111714 0.169108 -0.010939 6 7 8 9 10 -0.5716 -0.4717 -0.4607 -0.4599 0.6547 A A A A A 1 C 1 S -0.000185 -0.021600 -0.000008 -0.000359 0.002231 2 C 1 S 0.000627 0.091098 -0.000006 0.001488 -0.013112 3 C 1 X -0.000197 0.540699 -0.000968 0.005377 -0.012701 4 C 1 Y 0.380488 -0.003982 -0.130911 0.385421 -0.678626 5 C 1 Z -0.127385 0.000360 -0.384696 -0.129079 0.238713 6 C 2 S 0.000189 -0.021602 0.000067 -0.000364 -0.002250 7 C 2 S -0.000637 0.091105 -0.000239 0.001506 0.013237 8 C 2 X -0.000152 -0.540698 0.000402 -0.005380 -0.012665 9 C 2 Y 0.381182 0.003775 0.126932 -0.385587 -0.687626 10 C 2 Z -0.125049 -0.001111 0.385930 0.128902 0.212149 11 H 3 S 0.143575 -0.146352 -0.346493 0.178153 0.325914 12 H 4 S 0.169264 -0.146001 0.327792 0.208426 0.394725 13 H 5 S -0.312817 -0.140240 0.019005 -0.391099 -0.716430 14 H 6 S -0.167185 -0.146739 -0.330181 0.204047 -0.391814 15 H 7 S -0.145659 -0.145607 0.344356 0.182811 -0.329332 16 H 8 S 0.312863 -0.140243 -0.013451 -0.391376 0.716752 11 12 13 14 15 0.6556 0.6870 0.7369 0.7814 0.7887 A A A A A 1 C 1 S 0.000127 0.093007 0.149661 -0.180578 0.001321 2 C 1 S -0.000904 -0.534008 -0.969127 1.150820 -0.008588 3 C 1 X 0.002128 -0.987094 0.440793 -0.178759 0.003850 4 C 1 Y 0.244292 0.010806 -0.007634 -0.017364 0.802190 5 C 1 Z 0.678010 -0.000431 0.000869 -0.032905 -0.288903 6 C 2 S 0.000312 -0.093022 0.149631 0.180593 0.001612 7 C 2 S -0.001975 0.534105 -0.968946 -1.150916 -0.010441 8 C 2 X -0.000377 -0.987051 -0.440881 -0.178802 -0.004338 9 C 2 Y 0.207151 0.009481 0.006529 0.007380 -0.813309 10 C 2 Z 0.690038 -0.004717 -0.003886 0.036134 0.254910 11 H 3 S -0.643402 -0.081967 0.526065 -0.512898 -0.294038 12 H 4 S 0.600111 -0.079216 0.525493 -0.564846 -0.383301 13 H 5 S 0.045376 -0.065052 0.515161 -0.547799 0.691944 14 H 6 S 0.601925 0.080180 0.525274 0.565774 -0.372471 15 H 7 S -0.641642 0.080911 0.526106 0.513760 -0.303497 16 H 8 S 0.041663 0.064990 0.515185 0.546161 0.693369 16 0.7906 A 1 C 1 S -0.008142 2 C 1 S 0.051923 3 C 1 X -0.004757 4 C 1 Y 0.283048 5 C 1 Z 0.804421 6 C 2 S 0.008132 7 C 2 S -0.051841 8 C 2 X -0.004900 9 C 2 Y -0.261045 10 C 2 Z -0.812161 11 H 3 S -0.641638 12 H 4 S 0.548553 13 H 5 S 0.021946 14 H 6 S -0.555244 15 H 7 S 0.636627 16 H 8 S -0.010342 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.3573063687 TWO ELECTRON ENERGY = 67.7786297008 NUCLEAR REPULSION ENERGY = 42.2725675991 ------------------ TOTAL ENERGY = -78.3061090688 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7786297008 NUCLEUS-ELECTRON POTENTIAL ENERGY = -266.0300246834 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2725675991 ------------------ TOTAL POTENTIAL ENERGY = -155.9788273835 TOTAL KINETIC ENERGY = 77.6727183147 VIRIAL RATIO (V/T) = 2.0081546104 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.004697 0.998276 0.721566 0.577770 0.561084 2 0.998053 1.004920 0.721567 0.577771 0.561268 3 -0.000460 -0.000531 0.092863 0.140666 0.229936 4 -0.000460 -0.000531 0.092698 0.140728 0.208256 5 -0.000460 -0.000531 0.092872 0.140834 0.000538 6 -0.000457 -0.000534 0.092698 0.140741 0.210353 7 -0.000457 -0.000534 0.092867 0.140651 0.228202 8 -0.000457 -0.000535 0.092869 0.140839 0.000362 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.561605 0.835529 0.457201 0.457057 2 0.561404 0.835527 0.456981 0.457294 3 0.061337 0.056395 0.286002 0.075500 4 0.085482 0.056123 0.256157 0.103179 5 0.291779 0.051954 0.000851 0.364036 6 0.083393 0.056671 0.259876 0.098883 7 0.063132 0.055843 0.282511 0.079499 8 0.291868 0.051957 0.000423 0.364551 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18132 1.01069 3 C 1 X 0.96455 1.00096 4 C 1 Y 1.01868 1.04363 5 C 1 Z 1.01822 1.04307 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18132 1.01069 8 C 2 X 0.96455 1.00096 9 C 2 Y 1.01854 1.04345 10 C 2 Z 1.01837 1.04325 11 H 3 S 0.94171 0.97208 12 H 4 S 0.94163 0.97203 13 H 5 S 0.94187 0.97222 14 H 6 S 0.94162 0.97202 15 H 7 S 0.94171 0.97209 16 H 8 S 0.94188 0.97223 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7190964 2 0.3623721 4.7190988 3 0.3849324 -0.0204628 0.6238121 4 0.3850221 -0.0204302 -0.0219340 0.6234645 5 0.3847645 -0.0205117 -0.0221722 -0.0220649 0.6242943 6 -0.0204265 0.3850306 0.0018271 -0.0016741 -0.0025789 7 -0.0204686 0.3849291 -0.0025974 0.0018276 -0.0016960 8 -0.0205088 0.3847592 -0.0016958 -0.0025792 0.0018388 6 7 8 6 0.6234419 7 -0.0219285 0.6238228 8 -0.0220683 -0.0221755 0.6243090 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.174784 -0.174784 6.083670 -0.083670 2 C 6.174785 -0.174785 6.083671 -0.083671 3 H 0.941709 0.058291 0.972083 0.027917 4 H 0.941632 0.058368 0.972025 0.027975 5 H 0.941874 0.058126 0.972221 0.027779 6 H 0.941623 0.058377 0.972019 0.027981 7 H 0.941713 0.058287 0.972086 0.027914 8 H 0.941879 0.058121 0.972225 0.027775 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.538 1.009 1 3 1.086 0.984 1 4 1.086 0.984 1 5 1.086 0.984 2 6 1.086 0.984 2 7 1.086 0.984 2 8 1.086 0.984 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.968 3.968 0.000 2 C 3.968 3.968 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000399 0.001159 0.001226 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.52% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.48% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3061090688 -9.608883378E-06 9.577450644E-04-6.836736439E-04 6.190985557E-06-1.232748632E-03 -3.121859255E-05-1.038065116E-05-5.934397347E-04 5.963445531E-04 1.155093222E-05 -3.737699432E-06 6.000145488E-06 8.576576116E-06 5.160422107E-06-2.003559942E-05 -7.491597885E-06 2.853669473E-05-1.135981464E-07-3.603030140E-06 8.510084805E-04 1.414495302E-04 4.765669212E-06-1.252459596E-05-8.752794785E-06 -2.972152687E-07 3.991416571E-04 1.158742886E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.47% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -4.90471 COORD 2= 0.00000 HAS ENERGY VALUE -78.3061090688 C -0.7689052425 0.0004825355 -0.0002516959 C 0.7689034862 -0.0006179078 -0.0001295314 H -1.1528270665 0.7273383550 0.7094777125 H -1.1546629509 0.2469683789 -0.9849950431 H -1.1528669150 -0.9763258481 0.2791430837 H 1.1545063139 -0.7814527660 -0.6488614544 H 1.1529714115 -0.1673371089 1.0019367700 H 1.1529001191 0.9524209223 -0.3521617915 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00015393 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.0151403 58.1632560 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7658203098 0.0000454351 0.0000253793 C 6.0 0.7658169188 -0.0022268257 -0.0004875724 H 1.0 -1.1635394092 0.7715467688 0.6989270861 H 1.0 -1.1649678847 0.2204566767 -1.0168427981 H 1.0 -1.1664395541 -0.9899160766 0.3182684250 H 1.0 1.1635356702 -0.7740405753 -0.6990444539 H 1.0 1.1650153908 -0.1898079567 1.0229256830 H 1.0 1.1664361631 0.9877346859 -0.3187306181 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.0151403 58.1632560 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 58.1632560 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.42% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04873830E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9068 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.29% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301516361 -78.301516361 0.012084622 0.007422328 0.000000000 1.000000000 2 1 0 -78.302100601 -0.000584240 0.006292691 0.002633614 0.000000000 1.000000000 3 2 0 -78.302167153 -0.000066551 0.000285699 0.000502407 0.000000000 1.000000000 4 3 0 -78.302167428 -0.000000275 0.000101448 0.000035998 0.000000000 1.000000000 5 4 0 -78.302167442 -0.000000014 0.000010435 0.000011049 0.000000000 1.000000000 6 5 0 -78.302167442 0.000000000 0.000001337 0.000001502 0.000000000 1.000000000 7 6 0 -78.302167442 0.000000000 0.000000105 0.000000057 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3021674419 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 237.21%, TOTAL = 94.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.43% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.21% NSERCH= 0 ENERGY= -78.3021674 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0296090 -0.0001019 0.0000305 2 C 6.0 -0.0296159 -0.0052949 -0.0011894 3 H 1.0 -0.0085522 0.0162049 0.0147006 4 H 1.0 -0.0085744 0.0047055 -0.0213431 5 H 1.0 -0.0085829 -0.0207402 0.0066358 6 H 1.0 0.0075777 -0.0155139 -0.0166261 7 H 1.0 0.0085824 0.0001309 0.0222164 8 H 1.0 0.0095564 0.0206095 -0.0044247 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0038993 2 STRETCH 3 1 1.1143870 0.0234907 3 BEND 3 1 2 110.9854990 0.0003798 4 STRETCH 4 1 1.1144150 0.0234766 5 BEND 4 1 2 110.9869450 0.0003744 6 TORSION 4 1 2 3 119.9932530 -0.0001518 7 STRETCH 5 1 1.1143600 0.0234056 8 BEND 5 1 2 110.9948120 0.0003801 9 TORSION 5 1 2 3 -120.0061940 -0.0000594 10 STRETCH 6 2 1.1143870 0.0238713 11 BEND 6 2 1 110.9854990 -0.0021266 12 TORSION 6 2 1 3 179.9743770 0.0037664 13 STRETCH 7 2 1.1144150 0.0234545 14 BEND 7 2 1 110.9869450 0.0003933 15 TORSION 7 2 1 3 58.1632560 -0.0081292 16 STRETCH 8 2 1.1143600 0.0230080 17 BEND 8 2 1 110.9948120 0.0028960 18 TORSION 8 2 1 3 -59.9938060 0.0041212 MAXIMUM GRADIENT = 0.0238713 RMS GRADIENT = 0.0136626 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.176433 RADIUS OF STEP TAKEN= 0.17643 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00023646 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.19% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7686328704 0.0006868741 0.0001431496 C 6.0 0.7686409420 -0.0022923296 -0.0004262373 H 1.0 -1.1508469776 0.7431342520 0.6799130263 H 1.0 -1.1525460441 0.2186786073 -0.9819962105 H 1.0 -1.1544850050 -0.9579957233 0.3029441294 H 1.0 1.1619292123 -0.7515100921 -0.6653227112 H 1.0 1.1525440971 -0.1891844864 0.9881451561 H 1.0 1.1433086098 0.9559934033 -0.3203126444 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9050321 1.5372768 2 STRETCH 3 1 2.0347734 1.0767557 3 BEND 3 1 2 1.9353557 110.8877152 4 STRETCH 4 1 2.0348652 1.0768043 5 BEND 4 1 2 1.9354052 110.8905521 6 TORSION 4 1 2 3 2.0948844 120.0280374 7 STRETCH 5 1 2.0349838 1.0768670 8 BEND 5 1 2 1.9355167 110.8969382 9 TORSION 5 1 2 3 -2.0942655 -119.9925769 10 STRETCH 6 2 2.0336212 1.0761460 11 BEND 6 2 1 1.9466184 111.5330162 12 TORSION 6 2 1 3 3.1260797 179.1111736 13 STRETCH 7 2 2.0349321 1.0768397 14 BEND 7 2 1 1.9353205 110.8856943 15 TORSION 7 2 1 3 1.0151403 58.1632560 16 STRETCH 8 2 2.0361873 1.0775039 17 BEND 8 2 1 1.9242115 110.2491950 18 TORSION 8 2 1 3 -1.0635744 -60.9383219 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5372768 H 1 1.0767557 2 110.8877152 H 1 1.0768043 2 110.8905521 3 120.0280374 0 H 1 1.0768670 2 110.8969382 3 -119.9925769 0 H 2 1.0761460 1 111.5330162 3 179.1111736 0 H 2 1.0768397 1 110.8856943 3 58.1632560 0 H 2 1.0775039 1 110.2491950 3 -60.9383219 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5372768 * 1.0767557 * 1.0768043 * 2 C 1.5372768 * 0.0000000 2.1686300 * 2.1687017 * 3 H 1.0767557 * 2.1686300 * 0.0000000 1.7426987 * 4 H 1.0768043 * 2.1687017 * 1.7426987 * 0.0000000 5 H 1.0768670 * 2.1688282 * 1.7424012 * 1.7423082 * 6 H 2.1761698 * 1.0761460 * 3.0647275 2.5294948 * 7 H 2.1686678 * 1.0768397 * 2.5039640 * 3.0596160 8 H 2.1612086 * 1.0775039 * 2.5117544 * 2.5004813 * H H H H 1 C 1.0768670 * 2.1761698 * 2.1686678 * 2.1612086 * 2 C 2.1688282 * 1.0761460 * 1.0768397 * 1.0775039 * 3 H 1.7424012 * 3.0647275 2.5039640 * 2.5117544 * 4 H 1.7423082 * 2.5294948 * 3.0596160 2.5004813 * 5 H 0.0000000 2.5191173 * 2.5264510 * 3.0547764 6 H 2.5191173 * 0.0000000 1.7464977 * 1.7421099 * 7 H 2.5264510 * 1.7464977 * 0.0000000 1.7388443 * 8 H 3.0547764 1.7421099 * 1.7388443 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.17% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09113954E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9074 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.04% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305412861 -78.305412861 0.010987411 0.007091644 0.000000000 1.000000000 2 1 0 -78.305673651 -0.000260789 0.004312283 0.001641089 0.000000000 1.000000000 3 2 0 -78.305685556 -0.000011906 0.000484232 0.000258158 0.000000000 1.000000000 4 3 0 -78.305685750 -0.000000193 0.000035278 0.000024592 0.000000000 1.000000000 5 4 0 -78.305685753 -0.000000004 0.000010610 0.000004577 0.000000000 1.000000000 6 5 0 -78.305685754 0.000000000 0.000001608 0.000000953 0.000000000 1.000000000 7 6 0 -78.305685754 0.000000000 0.000000130 0.000000069 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3056857536 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 325.19%, TOTAL = 94.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.26% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.12% NSERCH= 1 ENERGY= -78.3056858 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0072597 0.0019091 0.0003714 2 C 6.0 0.0072828 -0.0045372 -0.0008339 3 H 1.0 0.0020725 -0.0061478 -0.0054735 4 H 1.0 0.0023177 -0.0017454 0.0079793 5 H 1.0 0.0025491 0.0077046 -0.0025262 6 H 1.0 -0.0017596 0.0070116 0.0054012 7 H 1.0 -0.0023420 0.0027850 -0.0077318 8 H 1.0 -0.0028608 -0.0069799 0.0028136 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5372768 0.0003238 2 STRETCH 3 1 1.0767557 -0.0084302 3 BEND 3 1 2 110.8877152 0.0020021 4 STRETCH 4 1 1.0768043 -0.0084575 5 BEND 4 1 2 110.8905521 0.0015197 6 TORSION 4 1 2 3 120.0280374 -0.0000445 7 STRETCH 5 1 1.0768670 -0.0084828 8 BEND 5 1 2 110.8969382 0.0010686 9 TORSION 5 1 2 3 -119.9925769 -0.0001690 10 STRETCH 6 2 1.0761460 -0.0088617 11 BEND 6 2 1 111.5330162 0.0032298 12 TORSION 6 2 1 3 179.1111736 0.0011653 13 STRETCH 7 2 1.0768397 -0.0084164 14 BEND 7 2 1 110.8856943 0.0014286 15 TORSION 7 2 1 3 58.1632560 -0.0024749 16 STRETCH 8 2 1.0775039 -0.0080376 17 BEND 8 2 1 110.2491950 -0.0001442 18 TORSION 8 2 1 3 -60.9383219 0.0008762 MAXIMUM GRADIENT = 0.0088617 RMS GRADIENT = 0.0050041 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0035183117 PREDICTED ENERGY CHANGE WAS -0.0051086555 RATIO= 0.689 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.047717 RADIUS OF STEP TAKEN= 0.04772 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004280 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000046 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.10% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7684891315 0.0002431965 0.0000068581 C 6.0 0.7684802767 -0.0014143388 -0.0002693170 H 1.0 -1.1481511761 0.7501539700 0.6884328849 H 1.0 -1.1507343640 0.2212988242 -0.9927872418 H 1.0 -1.1534554719 -0.9690001876 0.3052711244 H 1.0 1.1554757659 -0.7621591554 -0.6723695551 H 1.0 1.1509769167 -0.1911411404 0.9988746954 H 1.0 1.1459937613 0.9647923584 -0.3242967849 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9044530 1.5369703 2 STRETCH 3 1 2.0531505 1.0864805 3 BEND 3 1 2 1.9286878 110.5056737 4 STRETCH 4 1 2.0533047 1.0865621 5 BEND 4 1 2 1.9303412 110.6004066 6 TORSION 4 1 2 3 2.0950205 120.0358338 7 STRETCH 5 1 2.0534795 1.0866545 8 BEND 5 1 2 1.9319522 110.6927090 9 TORSION 5 1 2 3 -2.0937636 -119.9638192 10 STRETCH 6 2 2.0529567 1.0863779 11 BEND 6 2 1 1.9359487 110.9216899 12 TORSION 6 2 1 3 3.1225246 178.9074820 13 STRETCH 7 2 2.0532800 1.0865490 14 BEND 7 2 1 1.9305586 110.6128616 15 TORSION 7 2 1 3 1.0151403 58.1632560 16 STRETCH 8 2 2.0536947 1.0867684 17 BEND 8 2 1 1.9245986 110.2713776 18 TORSION 8 2 1 3 -1.0662840 -61.0935746 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5369703 H 1 1.0864805 2 110.5056737 H 1 1.0865621 2 110.6004066 3 120.0358338 0 H 1 1.0866545 2 110.6927090 3 -119.9638192 0 H 2 1.0863779 1 110.9216899 3 178.9074820 0 H 2 1.0865490 1 110.6128616 3 58.1632560 0 H 2 1.0867684 1 110.2713776 3 -61.0935746 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5369703 * 1.0864805 * 1.0865621 * 2 C 1.5369703 * 0.0000000 2.1708620 * 2.1721137 * 3 H 1.0864805 * 2.1708620 * 0.0000000 1.7624402 * 4 H 1.0865621 * 2.1721137 * 1.7624402 * 0.0000000 5 H 1.0866545 * 2.1733417 * 1.7613438 * 1.7611856 * 6 H 2.1760028 * 1.0863779 * 3.0733648 2.5275408 * 7 H 2.1722603 * 1.0865490 * 2.5036774 * 3.0715955 8 H 2.1681265 * 1.0867684 * 2.5169013 * 2.5049196 * H H H H 1 C 1.0866545 * 2.1760028 * 2.1722603 * 2.1681265 * 2 C 2.1733417 * 1.0863779 * 1.0865490 * 1.0867684 * 3 H 1.7613438 * 3.0733648 2.5036774 * 2.5169013 * 4 H 1.7611856 * 2.5275408 * 3.0715955 2.5049196 * 5 H 0.0000000 2.5158951 * 2.5291420 * 3.0697518 6 H 2.5158951 * 0.0000000 1.7661085 * 1.7617055 * 7 H 2.5291420 * 1.7661085 * 0.0000000 1.7569832 * 8 H 3.0697518 1.7617055 * 1.7569832 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.08% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08003014E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9048 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 93.97% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306124144 -78.306124144 0.002966081 0.002121115 0.000000000 1.000000000 2 1 0 -78.306145384 -0.000021240 0.001141754 0.000395746 0.000000000 1.000000000 3 2 0 -78.306146338 -0.000000953 0.000177166 0.000084316 0.000000000 1.000000000 4 3 0 -78.306146364 -0.000000026 0.000014485 0.000008759 0.000000000 1.000000000 5 4 0 -78.306146364 0.000000000 0.000004447 0.000001988 0.000000000 1.000000000 6 5 0 -78.306146364 0.000000000 0.000000623 0.000000369 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061463641 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 352.23%, TOTAL = 94.24% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.20% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.06% NSERCH= 2 ENERGY= -78.3061464 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001674 0.0009187 0.0000635 2 C 6.0 -0.0001846 -0.0026326 -0.0004820 3 H 1.0 0.0003865 0.0003243 0.0006087 4 H 1.0 0.0003057 0.0000701 -0.0006718 5 H 1.0 0.0001864 -0.0006556 0.0000967 6 H 1.0 -0.0001078 -0.0000986 -0.0007879 7 H 1.0 -0.0002684 0.0012019 0.0008726 8 H 1.0 -0.0004852 0.0008719 0.0003001 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5369703 -0.0010453 2 STRETCH 3 1 1.0864805 0.0004745 3 BEND 3 1 2 110.5056737 -0.0012106 4 STRETCH 4 1 1.0865621 0.0005205 5 BEND 4 1 2 110.6004066 -0.0010725 6 TORSION 4 1 2 3 120.0358338 0.0001479 7 STRETCH 5 1 1.0866545 0.0005460 8 BEND 5 1 2 110.6927090 -0.0008340 9 TORSION 5 1 2 3 -119.9638192 -0.0002008 10 STRETCH 6 2 1.0863779 0.0005181 11 BEND 6 2 1 110.9216899 -0.0006430 12 TORSION 6 2 1 3 178.9074820 0.0010068 13 STRETCH 7 2 1.0865490 0.0004981 14 BEND 7 2 1 110.6128616 -0.0009767 15 TORSION 7 2 1 3 58.1632560 -0.0025810 16 STRETCH 8 2 1.0867684 0.0005171 17 BEND 8 2 1 110.2713776 -0.0014567 18 TORSION 8 2 1 3 -61.0935746 0.0010815 MAXIMUM GRADIENT = 0.0014567 RMS GRADIENT = 0.0008068 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0004606105 PREDICTED ENERGY CHANGE WAS -0.0005036131 RATIO= 0.915 NR STEP HAS LENGTH = 0.012135 RADIUS OF STEP TAKEN= 0.01214 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001395 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000003 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.04% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7691726394 0.0001361246 -0.0000660114 C 6.0 0.7691743770 -0.0009747937 -0.0001786001 H 1.0 -1.1538981380 0.7475697146 0.6880695306 H 1.0 -1.1555898540 0.2225782581 -0.9907399008 H 1.0 -1.1570851866 -0.9680295353 0.3041293807 H 1.0 1.1585655494 -0.7625732921 -0.6696878746 H 1.0 1.1554535569 -0.1916466944 0.9971700509 H 1.0 1.1525333832 0.9620875168 -0.3260285698 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9070553 1.5383474 2 STRETCH 3 1 2.0529430 1.0863707 3 BEND 3 1 2 1.9333697 110.7739225 4 STRETCH 4 1 2.0529711 1.0863855 5 BEND 4 1 2 1.9345360 110.8407484 6 TORSION 4 1 2 3 2.0944780 120.0047512 7 STRETCH 5 1 2.0530774 1.0864418 8 BEND 5 1 2 1.9352356 110.8808350 9 TORSION 5 1 2 3 -2.0929909 -119.9195442 10 STRETCH 6 2 2.0526814 1.0862322 11 BEND 6 2 1 1.9380248 111.0406430 12 TORSION 6 2 1 3 3.1186130 178.6833637 13 STRETCH 7 2 2.0530043 1.0864031 14 BEND 7 2 1 1.9343708 110.8312842 15 TORSION 7 2 1 3 1.0151403 58.1632560 16 STRETCH 8 2 2.0533171 1.0865686 17 BEND 8 2 1 1.9307149 110.6218129 18 TORSION 8 2 1 3 -1.0704238 -61.3307642 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5383474 H 1 1.0863707 2 110.7739225 H 1 1.0863855 2 110.8407484 3 120.0047512 0 H 1 1.0864418 2 110.8808350 3 -119.9195442 0 H 2 1.0862322 1 111.0406430 3 178.6833637 0 H 2 1.0864031 1 110.8312842 3 58.1632560 0 H 2 1.0865686 1 110.6218129 3 -61.3307642 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5383474 * 1.0863707 * 1.0863855 * 2 C 1.5383474 * 0.0000000 2.1753649 * 2.1762135 * 3 H 1.0863707 * 2.1753649 * 0.0000000 1.7589827 * 4 H 1.0863855 * 2.1762135 * 1.7589827 * 0.0000000 5 H 1.0864418 * 2.1767577 * 1.7580390 * 1.7590439 * 6 H 2.1785990 * 1.0862322 * 3.0775843 2.5355302 * 7 H 2.1761081 * 1.0864031 * 2.5121258 * 3.0764086 8 H 2.1736044 * 1.0865686 * 2.5286437 * 2.5131948 * H H H H 1 C 1.0864418 * 2.1785990 * 2.1761081 * 2.1736044 * 2 C 2.1767577 * 1.0862322 * 1.0864031 * 1.0865686 * 3 H 1.7580390 * 3.0775843 2.5121258 * 2.5286437 * 4 H 1.7590439 * 2.5355302 * 3.0764086 2.5131948 * 5 H 0.0000000 2.5204703 * 2.5359241 * 3.0751892 6 H 2.5204703 * 0.0000000 1.7619257 * 1.7585770 * 7 H 2.5359241 * 1.7619257 * 0.0000000 1.7555528 * 8 H 3.0751892 1.7585770 * 1.7555528 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.02% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07902324E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8984 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 308.38%, TOTAL = 94.28% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306156229 -78.306156229 0.000819217 0.000608818 0.000000000 1.000000000 2 1 0 -78.306158786 -0.000002557 0.000339229 0.000121426 0.000000000 1.000000000 3 2 0 -78.306159002 -0.000000216 0.000016333 0.000013910 0.000000000 1.000000000 4 3 0 -78.306159003 -0.000000001 0.000006074 0.000004045 0.000000000 1.000000000 5 4 0 -78.306159003 0.000000000 0.000000314 0.000000282 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061590031 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.20% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.17% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.03% NSERCH= 3 ENERGY= -78.3061590 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0004455 0.0004761 -0.0001352 2 C 6.0 -0.0004405 -0.0018686 -0.0003154 3 H 1.0 -0.0004417 -0.0000659 0.0002334 4 H 1.0 -0.0004167 0.0001363 -0.0001193 5 H 1.0 -0.0004760 -0.0001075 0.0000806 6 H 1.0 0.0005323 0.0002026 -0.0003175 7 H 1.0 0.0004405 0.0009389 0.0003207 8 H 1.0 0.0003566 0.0002881 0.0002526 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5383474 0.0008892 2 STRETCH 3 1 1.0863707 0.0002589 3 BEND 3 1 2 110.7739225 0.0007682 4 STRETCH 4 1 1.0863855 0.0002849 5 BEND 4 1 2 110.8407484 0.0006928 6 TORSION 4 1 2 3 120.0047512 -0.0002045 7 STRETCH 5 1 1.0864418 0.0002883 8 BEND 5 1 2 110.8808350 0.0008199 9 TORSION 5 1 2 3 -119.9195442 0.0000855 10 STRETCH 6 2 1.0862322 0.0002445 11 BEND 6 2 1 111.0406430 0.0009774 12 TORSION 6 2 1 3 178.6833637 0.0007135 13 STRETCH 7 2 1.0864031 0.0002863 14 BEND 7 2 1 110.8312842 0.0007423 15 TORSION 7 2 1 3 58.1632560 -0.0018856 16 STRETCH 8 2 1.0865686 0.0003054 17 BEND 8 2 1 110.6218129 0.0005458 18 TORSION 8 2 1 3 -61.3307642 0.0006375 MAXIMUM GRADIENT = 0.0009774 RMS GRADIENT = 0.0005661 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000126390 PREDICTED ENERGY CHANGE WAS -0.0000196053 RATIO= 0.645 GDIIS STEP HAS LENGTH = 0.006411 RADIUS OF STEP TAKEN= 0.00641 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000308 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.00% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7688855396 0.0001270236 -0.0000863708 C 6.0 0.7688867740 -0.0006566931 -0.0001136625 H 1.0 -1.1523117974 0.7468013454 0.6889183955 H 1.0 -1.1539048533 0.2231168751 -0.9906565303 H 1.0 -1.1545441872 -0.9687175994 0.3030545956 H 1.0 1.1556175582 -0.7640346093 -0.6684485533 H 1.0 1.1534943130 -0.1923621632 0.9971685922 H 1.0 1.1516342684 0.9615029129 -0.3276546681 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9059689 1.5377725 2 STRETCH 3 1 2.0521293 1.0859401 3 BEND 3 1 2 1.9320465 110.6981095 4 STRETCH 4 1 2.0520665 1.0859068 5 BEND 4 1 2 1.9333345 110.7719095 6 TORSION 4 1 2 3 2.0949412 120.0312912 7 STRETCH 5 1 2.0521477 1.0859498 8 BEND 5 1 2 1.9333736 110.7741463 9 TORSION 5 1 2 3 -2.0930410 -119.9224152 10 STRETCH 6 2 2.0518789 1.0858076 11 BEND 6 2 1 1.9353561 110.8877337 12 TORSION 6 2 1 3 3.1154504 178.5021581 13 STRETCH 7 2 2.0521119 1.0859309 14 BEND 7 2 1 1.9329048 110.7472872 15 TORSION 7 2 1 3 1.0151403 58.1632560 16 STRETCH 8 2 2.0523590 1.0860616 17 BEND 8 2 1 1.9304730 110.6079573 18 TORSION 8 2 1 3 -1.0734258 -61.5027665 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5377725 H 1 1.0859401 2 110.6981095 H 1 1.0859068 2 110.7719095 3 120.0312912 0 H 1 1.0859498 2 110.7741463 3 -119.9224152 0 H 2 1.0858076 1 110.8877337 3 178.5021581 0 H 2 1.0859309 1 110.7472872 3 58.1632560 0 H 2 1.0860616 1 110.6079573 3 -61.5027665 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5377725 * 1.0859401 * 1.0859068 * 2 C 1.5377725 * 0.0000000 2.1735829 * 2.1744833 * 3 H 1.0859401 * 2.1735829 * 0.0000000 1.7593237 * 4 H 1.0859068 * 2.1744833 * 1.7593237 * 0.0000000 5 H 1.0859498 * 2.1745435 * 1.7583803 * 1.7590220 * 6 H 2.1758592 * 1.0858076 * 3.0743468 2.5322282 * 7 H 2.1741927 * 1.0859309 * 2.5087423 * 3.0737863 8 H 2.1725425 * 1.0860616 * 2.5273870 * 2.5100391 * H H H H 1 C 1.0859498 * 2.1758592 * 2.1741927 * 2.1725425 * 2 C 2.1745435 * 1.0858076 * 1.0859309 * 1.0860616 * 3 H 1.7583803 * 3.0743468 2.5087423 * 2.5273870 * 4 H 1.7590220 * 2.5322282 * 3.0737863 2.5100391 * 5 H 0.0000000 2.5144703 * 2.5321066 * 3.0727845 6 H 2.5144703 * 0.0000000 1.7609924 * 1.7588735 * 7 H 2.5321066 * 1.7609924 * 0.0000000 1.7568622 * 8 H 3.0727845 1.7588735 * 1.7568622 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1778.11%, TOTAL = 94.36% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08005958E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8914 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.25% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306166689 -78.306166689 0.000482333 0.000229701 0.000000000 1.000000000 2 1 0 -78.306167567 -0.000000879 0.000211585 0.000069398 0.000000000 1.000000000 3 2 0 -78.306167652 -0.000000084 0.000014371 0.000008653 0.000000000 1.000000000 4 3 0 -78.306167652 -0.000000001 0.000003810 0.000001535 0.000000000 1.000000000 5 4 0 -78.306167652 0.000000000 0.000000354 0.000000261 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061676523 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.17% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 3.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.13% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 251.46%, TOTAL = 94.36% NSERCH= 4 ENERGY= -78.3061677 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000701 0.0003554 -0.0001896 2 C 6.0 0.0000734 -0.0012534 -0.0001726 3 H 1.0 -0.0000010 -0.0002259 0.0000993 4 H 1.0 -0.0000209 0.0000393 0.0001363 5 H 1.0 -0.0000387 0.0001287 -0.0000481 6 H 1.0 0.0000727 0.0002635 -0.0000295 7 H 1.0 0.0000251 0.0006901 0.0000125 8 H 1.0 -0.0000405 0.0000024 0.0001917 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5377725 0.0001308 2 STRETCH 3 1 1.0859401 -0.0000920 3 BEND 3 1 2 110.6981095 0.0000732 4 STRETCH 4 1 1.0859068 -0.0001088 5 BEND 4 1 2 110.7719095 0.0001305 6 TORSION 4 1 2 3 120.0312912 -0.0001310 7 STRETCH 5 1 1.0859498 -0.0001145 8 BEND 5 1 2 110.7741463 0.0001741 9 TORSION 5 1 2 3 -119.9224152 -0.0000143 10 STRETCH 6 2 1.0858076 -0.0001411 11 BEND 6 2 1 110.8877337 0.0002700 12 TORSION 6 2 1 3 178.5021581 0.0003754 13 STRETCH 7 2 1.0859309 -0.0001015 14 BEND 7 2 1 110.7472872 0.0001331 15 TORSION 7 2 1 3 58.1632560 -0.0013051 16 STRETCH 8 2 1.0860616 -0.0000700 17 BEND 8 2 1 110.6079573 -0.0000348 18 TORSION 8 2 1 3 -61.5027665 0.0003501 MAXIMUM GRADIENT = 0.0003754 RMS GRADIENT = 0.0001685 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000086492 PREDICTED ENERGY CHANGE WAS -0.0000069603 RATIO= 1.243 GDIIS STEP HAS LENGTH = 0.005192 RADIUS OF STEP TAKEN= 0.00519 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000196 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.33% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7688257026 0.0001400024 -0.0000894374 C 6.0 0.7688243620 -0.0003094022 -0.0000616324 H 1.0 -1.1525879207 0.7458885068 0.6898241250 H 1.0 -1.1535456052 0.2235552901 -0.9907725136 H 1.0 -1.1534420086 -0.9694968362 0.3021667431 H 1.0 1.1540264271 -0.7655965273 -0.6673729752 H 1.0 1.1530090488 -0.1932029593 0.9972333137 H 1.0 1.1525560215 0.9608696183 -0.3292798618 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9057376 1.5376501 2 STRETCH 3 1 2.0522417 1.0859995 3 BEND 3 1 2 1.9321722 110.7053111 4 STRETCH 4 1 2.0522258 1.0859911 5 BEND 4 1 2 1.9329976 110.7526049 6 TORSION 4 1 2 3 2.0957033 120.0749527 7 STRETCH 5 1 2.0523192 1.0860406 8 BEND 5 1 2 1.9325120 110.7247838 9 TORSION 5 1 2 3 -2.0928377 -119.9107654 10 STRETCH 6 2 2.0522021 1.0859786 11 BEND 6 2 1 1.9336033 110.7873077 12 TORSION 6 2 1 3 3.1121786 178.3146993 13 STRETCH 7 2 2.0522487 1.0860032 14 BEND 7 2 1 1.9324578 110.7216735 15 TORSION 7 2 1 3 1.0151403 58.1632560 16 STRETCH 8 2 2.0523328 1.0860478 17 BEND 8 2 1 1.9316407 110.6748607 18 TORSION 8 2 1 3 -1.0765682 -61.6828152 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5376501 H 1 1.0859995 2 110.7053111 H 1 1.0859911 2 110.7526049 3 120.0749527 0 H 1 1.0860406 2 110.7247838 3 -119.9107654 0 H 2 1.0859786 1 110.7873077 3 178.3146993 0 H 2 1.0860032 1 110.7216735 3 58.1632560 0 H 2 1.0860478 1 110.6748607 3 -61.6828152 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5376501 * 1.0859995 * 1.0859911 * 2 C 1.5376501 * 0.0000000 2.1736096 * 2.1741963 * 3 H 1.0859995 * 2.1736096 * 0.0000000 1.7598971 * 4 H 1.0859911 * 2.1741963 * 1.7598971 * 0.0000000 5 H 1.0860406 * 2.1738846 * 1.7586432 * 1.7592798 * 6 H 2.1746218 * 1.0859786 * 3.0736039 2.5313825 * 7 H 2.1738176 * 1.0860032 * 2.5084199 * 3.0734425 8 H 2.1732638 * 1.0860478 * 2.5295214 * 2.5098426 * H H H H 1 C 1.0860406 * 2.1746218 * 2.1738176 * 2.1732638 * 2 C 2.1738846 * 1.0859786 * 1.0860032 * 1.0860478 * 3 H 1.7586432 * 3.0736039 2.5084199 * 2.5295214 * 4 H 1.7592798 * 2.5313825 * 3.0734425 2.5098426 * 5 H 0.0000000 2.5111737 * 2.5309023 * 3.0728922 6 H 2.5111737 * 0.0000000 1.7602697 * 1.7592596 * 7 H 2.5309023 * 1.7602697 * 0.0000000 1.7582721 * 8 H 3.0728922 1.7592596 * 1.7582721 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.31% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08007120E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8896 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.19% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306168726 -78.306168726 0.000502978 0.000201551 0.000000000 1.000000000 2 1 0 -78.306169483 -0.000000757 0.000222772 0.000066780 0.000000000 1.000000000 3 2 0 -78.306169568 -0.000000085 0.000009440 0.000004328 0.000000000 1.000000000 4 3 0 -78.306169568 0.000000000 0.000003454 0.000000953 0.000000000 1.000000000 5 4 0 -78.306169568 0.000000000 0.000000130 0.000000068 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061695680 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.10% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.06% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 250.89%, TOTAL = 94.30% NSERCH= 5 ENERGY= -78.3061696 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000367 0.0003042 -0.0002035 2 C 6.0 0.0000338 -0.0005484 -0.0000535 3 H 1.0 0.0000441 -0.0002022 0.0001904 4 H 1.0 0.0000302 0.0000219 0.0000192 5 H 1.0 0.0000044 0.0000184 -0.0000265 6 H 1.0 -0.0000023 0.0000359 -0.0000089 7 H 1.0 -0.0000286 0.0003783 0.0000504 8 H 1.0 -0.0000450 -0.0000080 0.0000325 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5376501 -0.0000421 2 STRETCH 3 1 1.0859995 -0.0000335 3 BEND 3 1 2 110.7053111 -0.0000710 4 STRETCH 4 1 1.0859911 -0.0000237 5 BEND 4 1 2 110.7526049 -0.0000478 6 TORSION 4 1 2 3 120.0749527 -0.0000491 7 STRETCH 5 1 1.0860406 -0.0000254 8 BEND 5 1 2 110.7247838 0.0000100 9 TORSION 5 1 2 3 -119.9107654 -0.0000381 10 STRETCH 6 2 1.0859786 -0.0000207 11 BEND 6 2 1 110.7873077 0.0000110 12 TORSION 6 2 1 3 178.3146993 0.0000581 13 STRETCH 7 2 1.0860032 -0.0000311 14 BEND 7 2 1 110.7216735 -0.0000389 15 TORSION 7 2 1 3 58.1632560 -0.0007312 16 STRETCH 8 2 1.0860478 -0.0000328 17 BEND 8 2 1 110.6748607 -0.0000732 18 TORSION 8 2 1 3 -61.6828152 0.0000540 MAXIMUM GRADIENT = 0.0000732 RMS GRADIENT = 0.0000416 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000019157 PREDICTED ENERGY CHANGE WAS -0.0000017303 RATIO= 1.107 GDIIS STEP HAS LENGTH = 0.001331 RADIUS OF STEP TAKEN= 0.00133 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000012 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.27% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7688395077 0.0001616501 -0.0001056386 C 6.0 0.7688407875 -0.0002347696 -0.0000441191 H 1.0 -1.1529820369 0.7456134766 0.6899900613 H 1.0 -1.1537249435 0.2235577567 -0.9907558946 H 1.0 -1.1531976527 -0.9696381332 0.3020550288 H 1.0 1.1537214276 -0.7659099576 -0.6671422622 H 1.0 1.1531168894 -0.1934417998 0.9971976912 H 1.0 1.1530510778 0.9606893556 -0.3295614161 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9057947 1.5376803 2 STRETCH 3 1 2.0523296 1.0860460 3 BEND 3 1 2 1.9324901 110.7235270 4 STRETCH 4 1 2.0522726 1.0860159 5 BEND 4 1 2 1.9331658 110.7622400 6 TORSION 4 1 2 3 2.0960273 120.0935209 7 STRETCH 5 1 2.0523712 1.0860681 8 BEND 5 1 2 1.9322747 110.7111826 9 TORSION 5 1 2 3 -2.0926361 -119.8992144 10 STRETCH 6 2 2.0522561 1.0860072 11 BEND 6 2 1 1.9332365 110.7662904 12 TORSION 6 2 1 3 3.1114395 178.2723527 13 STRETCH 7 2 2.0523229 1.0860425 14 BEND 7 2 1 1.9325491 110.7269092 15 TORSION 7 2 1 3 1.0151403 58.1632560 16 STRETCH 8 2 2.0523978 1.0860821 17 BEND 8 2 1 1.9321254 110.7026312 18 TORSION 8 2 1 3 -1.0772673 -61.7228701 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5376803 H 1 1.0860460 2 110.7235270 H 1 1.0860159 2 110.7622400 3 120.0935209 0 H 1 1.0860681 2 110.7111826 3 -119.8992144 0 H 2 1.0860072 1 110.7662904 3 178.2723527 0 H 2 1.0860425 1 110.7269092 3 58.1632560 0 H 2 1.0860821 1 110.7026312 3 -61.7228701 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5376803 * 1.0860460 * 1.0860159 * 2 C 1.5376803 * 0.0000000 2.1738997 * 2.1743624 * 3 H 1.0860460 * 2.1738997 * 0.0000000 1.7599573 * 4 H 1.0860159 * 2.1743624 * 1.7599573 * 0.0000000 5 H 1.0860681 * 2.1737614 * 1.7585738 * 1.7592830 * 6 H 2.1744066 * 1.0860072 * 3.0736610 2.5314188 * 7 H 2.1739394 * 1.0860425 * 2.5088431 * 3.0736570 8 H 2.1736646 * 1.0860821 * 2.5305200 * 2.5103300 * H H H H 1 C 1.0860681 * 2.1744066 * 2.1739394 * 2.1736646 * 2 C 2.1737614 * 1.0860072 * 1.0860425 * 1.0860821 * 3 H 1.7585738 * 3.0736610 2.5088431 * 2.5305200 * 4 H 1.7592830 * 2.5314188 * 3.0736570 2.5103300 * 5 H 0.0000000 2.5105227 * 2.5307688 * 3.0730907 6 H 2.5105227 * 0.0000000 1.7600419 * 1.7592915 * 7 H 2.5307688 * 1.7600419 * 0.0000000 1.7584961 * 8 H 3.0730907 1.7592915 * 1.7584961 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.25% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08000586E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8918 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.14% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306169612 -78.306169612 0.000125274 0.000071858 0.000000000 1.000000000 2 1 0 -78.306169665 -0.000000052 0.000060798 0.000024437 0.000000000 1.000000000 3 2 0 -78.306169670 -0.000000006 0.000002343 0.000001499 0.000000000 1.000000000 4 3 0 -78.306169671 0.000000000 0.000000857 0.000000319 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061696705 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.07% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 816.15%, TOTAL = 94.40% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.26% NSERCH= 6 ENERGY= -78.3061697 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000012 0.0002977 -0.0002533 2 C 6.0 0.0000016 -0.0004409 -0.0000313 3 H 1.0 -0.0000003 -0.0001973 0.0002217 4 H 1.0 0.0000027 0.0000186 0.0000040 5 H 1.0 -0.0000008 0.0000024 -0.0000112 6 H 1.0 -0.0000059 -0.0000013 0.0000076 7 H 1.0 0.0000028 0.0003147 0.0000627 8 H 1.0 -0.0000012 0.0000061 -0.0000002 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5376803 -0.0000027 2 STRETCH 3 1 1.0860460 0.0000056 3 BEND 3 1 2 110.7235270 -0.0000037 4 STRETCH 4 1 1.0860159 -0.0000008 5 BEND 4 1 2 110.7622400 -0.0000053 6 TORSION 4 1 2 3 120.0935209 -0.0000365 7 STRETCH 5 1 1.0860681 -0.0000050 8 BEND 5 1 2 110.7111826 0.0000056 9 TORSION 5 1 2 3 -119.8992144 -0.0000191 10 STRETCH 6 2 1.0860072 -0.0000059 11 BEND 6 2 1 110.7662904 -0.0000085 12 TORSION 6 2 1 3 178.2723527 -0.0000127 13 STRETCH 7 2 1.0860425 0.0000025 14 BEND 7 2 1 110.7269092 0.0000040 15 TORSION 7 2 1 3 58.1632560 -0.0006160 16 STRETCH 8 2 1.0860821 0.0000051 17 BEND 8 2 1 110.7026312 -0.0000066 18 TORSION 8 2 1 3 -61.7228701 0.0000034 MAXIMUM GRADIENT = 0.0000365 RMS GRADIENT = 0.0000111 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7688395077 0.0001616501 -0.0001056386 C 6.0 0.7688407875 -0.0002347696 -0.0000441191 H 1.0 -1.1529820369 0.7456134766 0.6899900613 H 1.0 -1.1537249435 0.2235577567 -0.9907558946 H 1.0 -1.1531976527 -0.9696381332 0.3020550288 H 1.0 1.1537214276 -0.7659099576 -0.6671422622 H 1.0 1.1531168894 -0.1934417998 0.9971976912 H 1.0 1.1530510778 0.9606893556 -0.3295614161 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9057947 1.5376803 2 STRETCH 3 1 2.0523296 1.0860460 3 BEND 3 1 2 1.9324901 110.7235270 4 STRETCH 4 1 2.0522726 1.0860159 5 BEND 4 1 2 1.9331658 110.7622400 6 TORSION 4 1 2 3 2.0960273 120.0935209 7 STRETCH 5 1 2.0523712 1.0860681 8 BEND 5 1 2 1.9322747 110.7111826 9 TORSION 5 1 2 3 -2.0926361 -119.8992144 10 STRETCH 6 2 2.0522561 1.0860072 11 BEND 6 2 1 1.9332365 110.7662904 12 TORSION 6 2 1 3 3.1114395 178.2723527 13 STRETCH 7 2 2.0523229 1.0860425 14 BEND 7 2 1 1.9325491 110.7269092 15 TORSION 7 2 1 3 1.0151403 58.1632560 16 STRETCH 8 2 2.0523978 1.0860821 17 BEND 8 2 1 1.9321254 110.7026312 18 TORSION 8 2 1 3 -1.0772673 -61.7228701 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5376803 H 1 1.0860460 2 110.7235270 H 1 1.0860159 2 110.7622400 3 120.0935209 0 H 1 1.0860681 2 110.7111826 3 -119.8992144 0 H 2 1.0860072 1 110.7662904 3 178.2723527 0 H 2 1.0860425 1 110.7269092 3 58.1632560 0 H 2 1.0860821 1 110.7026312 3 -61.7228701 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5376803 * 1.0860460 * 1.0860159 * 2 C 1.5376803 * 0.0000000 2.1738997 * 2.1743624 * 3 H 1.0860460 * 2.1738997 * 0.0000000 1.7599573 * 4 H 1.0860159 * 2.1743624 * 1.7599573 * 0.0000000 5 H 1.0860681 * 2.1737614 * 1.7585738 * 1.7592830 * 6 H 2.1744066 * 1.0860072 * 3.0736610 2.5314188 * 7 H 2.1739394 * 1.0860425 * 2.5088431 * 3.0736570 8 H 2.1736646 * 1.0860821 * 2.5305200 * 2.5103300 * H H H H 1 C 1.0860681 * 2.1744066 * 2.1739394 * 2.1736646 * 2 C 2.1737614 * 1.0860072 * 1.0860425 * 1.0860821 * 3 H 1.7585738 * 3.0736610 2.5088431 * 2.5305200 * 4 H 1.7592830 * 2.5314188 * 3.0736570 2.5103300 * 5 H 0.0000000 2.5105227 * 2.5307688 * 3.0730907 6 H 2.5105227 * 0.0000000 1.7600419 * 1.7592915 * 7 H 2.5307688 * 1.7600419 * 0.0000000 1.7584961 * 8 H 3.0730907 1.7592915 * 1.7584961 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2739730661 ELECTRONIC ENERGY = -120.5801427366 TOTAL ENERGY = -78.3061696705 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0355 -11.0352 -0.9810 -0.8121 -0.5721 A A A A A 1 C 1 S 0.700351 0.702474 0.165547 -0.145589 0.000043 2 C 1 S 0.030691 0.022811 -0.454669 0.437663 -0.000162 3 C 1 X 0.002684 -0.003294 -0.058617 -0.148228 0.000135 4 C 1 Y -0.000004 -0.000002 0.000058 -0.000084 0.131918 5 C 1 Z 0.000004 0.000004 -0.000088 0.000108 0.378678 6 C 2 S -0.701765 0.701060 0.165547 0.145589 0.000050 7 C 2 S -0.030737 0.022749 -0.454669 -0.437664 -0.000183 8 C 2 X 0.002678 0.003299 0.058617 -0.148226 -0.000109 9 C 2 Y -0.000007 0.000005 -0.000118 -0.000145 0.132224 10 C 2 Z -0.000001 0.000002 -0.000039 -0.000029 0.378663 11 H 3 S -0.005003 -0.004926 -0.111708 0.169064 0.276213 12 H 4 S -0.005003 -0.004926 -0.111678 0.169088 -0.265569 13 H 5 S -0.005003 -0.004927 -0.111695 0.169098 -0.010660 14 H 6 S 0.005012 -0.004916 -0.111676 -0.169091 -0.271854 15 H 7 S 0.005013 -0.004916 -0.111706 -0.169069 0.270369 16 H 8 S 0.005013 -0.004917 -0.111699 -0.169088 0.001465 6 7 8 9 10 -0.5719 -0.4717 -0.4605 -0.4602 0.6553 A A A A A 1 C 1 S 0.000058 0.021589 0.000014 0.000121 -0.000753 2 C 1 S -0.000197 -0.091037 -0.000043 -0.000504 0.004424 3 C 1 X 0.000016 -0.540736 0.000116 -0.001830 0.004325 4 C 1 Y -0.378658 0.001343 0.133963 -0.383877 0.676622 5 C 1 Z 0.132530 -0.000286 0.383669 0.133301 -0.245424 6 C 2 S -0.000068 0.021588 -0.000017 0.000122 0.000754 7 C 2 S 0.000232 -0.091033 0.000053 -0.000501 -0.004439 8 C 2 X 0.000085 0.540737 0.000115 0.001799 0.004245 9 C 2 Y -0.378869 -0.001166 -0.132491 0.384010 0.680539 10 C 2 Z 0.131677 0.000565 -0.384074 -0.133204 -0.235254 11 H 3 S -0.146765 0.144811 0.344027 -0.183465 -0.332192 12 H 4 S -0.166133 0.144952 -0.330880 -0.205252 -0.387280 13 H 5 S 0.312910 0.142881 -0.013051 0.390217 0.718019 14 H 6 S 0.155701 0.144891 0.337970 -0.193322 0.357644 15 H 7 S 0.157343 0.144863 -0.337192 -0.195638 0.362786 16 H 8 S -0.313028 0.142892 -0.000857 0.390495 -0.718990 11 12 13 14 15 0.6557 0.6870 0.7369 0.7813 0.7889 A A A A A 1 C 1 S -0.000076 -0.092821 -0.149646 -0.180855 -0.000166 2 C 1 S 0.000510 0.532914 0.969012 1.152508 0.001122 3 C 1 X -0.000674 0.987416 -0.440823 -0.177495 -0.001336 4 C 1 Y -0.247419 -0.003872 0.002733 -0.008366 -0.803672 5 C 1 Z -0.676592 0.000174 0.000018 -0.014560 0.286002 6 C 2 S -0.000125 0.092809 -0.149667 0.180841 -0.000827 7 C 2 S 0.000807 -0.532839 0.969140 -1.152415 0.005320 8 C 2 X 0.000417 0.987451 0.440757 -0.177447 0.001480 9 C 2 Y -0.233484 -0.002859 -0.002159 0.005157 0.807799 10 C 2 Z -0.681211 0.001945 0.001387 0.015587 -0.273238 11 H 3 S 0.638947 0.078314 -0.523795 -0.529085 0.317761 12 H 4 S -0.605985 0.077303 -0.523046 -0.552415 0.368822 13 H 5 S -0.033806 0.072393 -0.519849 -0.545055 -0.689220 14 H 6 S -0.623880 -0.077203 -0.523225 0.553828 0.345873 15 H 7 S 0.621938 -0.078220 -0.523683 0.530444 0.337336 16 H 8 S 0.000925 -0.072705 -0.519887 0.542132 -0.691404 16 0.7896 A 1 C 1 S -0.003613 2 C 1 S 0.023030 3 C 1 X -0.002102 4 C 1 Y 0.283988 5 C 1 Z 0.804363 6 C 2 S 0.003666 7 C 2 S -0.023375 8 C 2 X -0.002324 9 C 2 Y -0.275381 10 C 2 Z -0.807667 11 H 3 S -0.620259 12 H 4 S 0.571779 13 H 5 S 0.016953 14 H 6 S -0.584554 15 H 7 S 0.608923 16 H 8 S 0.007734 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.3599962320 TWO ELECTRON ENERGY = 67.7798534954 NUCLEAR REPULSION ENERGY = 42.2739730661 ------------------ TOTAL ENERGY = -78.3061696705 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7798534954 NUCLEUS-ELECTRON POTENTIAL ENERGY = -266.0326051793 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2739730661 ------------------ TOTAL POTENTIAL ENERGY = -155.9787786178 TOTAL KINETIC ENERGY = 77.6726089473 VIRIAL RATIO (V/T) = 2.0081568101 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.999354 1.003619 0.721611 0.577776 0.561236 2 1.003395 0.999577 0.721611 0.577774 0.561465 3 -0.000457 -0.000534 0.092821 0.140703 0.227741 4 -0.000457 -0.000534 0.092756 0.140741 0.210459 5 -0.000457 -0.000534 0.092812 0.140782 0.000341 6 -0.000459 -0.000532 0.092751 0.140744 0.220540 7 -0.000459 -0.000532 0.092816 0.140713 0.218212 8 -0.000459 -0.000532 0.092821 0.140766 0.000006 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.561574 0.835539 0.457120 0.456916 2 0.561359 0.835540 0.456884 0.457137 3 0.064207 0.055256 0.281881 0.080128 4 0.082353 0.055356 0.260813 0.100227 5 0.292074 0.053848 0.000403 0.362527 6 0.072337 0.055310 0.272107 0.088911 7 0.073798 0.055294 0.270790 0.091112 8 0.292298 0.053857 0.000002 0.363043 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18131 1.01067 3 C 1 X 0.96459 1.00101 4 C 1 Y 1.01850 1.04341 5 C 1 Z 1.01834 1.04322 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18131 1.01067 8 C 2 X 0.96459 1.00101 9 C 2 Y 1.01845 1.04335 10 C 2 Z 1.01839 1.04328 11 H 3 S 0.94175 0.97212 12 H 4 S 0.94171 0.97209 13 H 5 S 0.94180 0.97216 14 H 6 S 0.94171 0.97209 15 H 7 S 0.94174 0.97212 16 H 8 S 0.94180 0.97216 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7190469 2 0.3624200 4.7190455 3 0.3849051 -0.0204746 0.6238564 4 0.3849395 -0.0204597 -0.0220115 0.6237208 5 0.3848534 -0.0204858 -0.0220932 -0.0220545 0.6239998 6 -0.0204581 0.3849450 0.0018319 -0.0019544 -0.0022962 7 -0.0204728 0.3849058 -0.0023038 0.0018319 -0.0019630 8 -0.0204898 0.3848474 -0.0019644 -0.0022978 0.0018359 6 7 8 6 0.6237015 7 -0.0220073 0.6238516 8 -0.0220534 -0.0220977 0.6240216 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.174744 -0.174744 6.083628 -0.083628 2 C 6.174744 -0.174744 6.083627 -0.083627 3 H 0.941746 0.058254 0.972118 0.027882 4 H 0.941714 0.058286 0.972094 0.027906 5 H 0.941796 0.058204 0.972161 0.027839 6 H 0.941709 0.058291 0.972090 0.027910 7 H 0.941745 0.058255 0.972117 0.027883 8 H 0.941802 0.058198 0.972165 0.027835 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.538 1.009 1 3 1.086 0.984 1 4 1.086 0.984 1 5 1.086 0.984 2 6 1.086 0.984 2 7 1.086 0.984 2 8 1.086 0.984 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.968 3.968 0.000 2 C 3.968 3.968 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000001 0.000211 0.000441 0.000489 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.21% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.20% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3061696705 1.198898376E-06 2.976680785E-04-2.533044892E-04 1.617857273E-06-4.409116142E-04 -3.133183989E-05-3.324533529E-07-1.973025444E-04 2.217486934E-04 2.683547134E-06 1.857764735E-05 4.023619320E-06-7.826654229E-07 2.386549881E-06-1.118739735E-05 -5.946023334E-06-1.285875078E-06 7.622726627E-06 2.783176323E-06 3.147326759E-04 6.267563556E-05-1.222335786E-06 6.135082043E-06-2.469484470E-07 1.037490480E-06 2.108915646E-04 4.410177080E-04 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.19% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= -1.84349 COORD 2= 0.00000 HAS ENERGY VALUE -78.3061696705 C -0.7688395077 0.0001616501 -0.0001056386 C 0.7688407875 -0.0002347696 -0.0000441191 H -1.1529820369 0.7456134766 0.6899900613 H -1.1537249435 0.2235577567 -0.9907558946 H -1.1531976527 -0.9696381332 0.3020550288 H 1.1537214276 -0.7659099576 -0.6671422622 H 1.1531168894 -0.1934417998 0.9971976912 H 1.1530510778 0.9606893556 -0.3295614161 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00006717 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000037 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869455 15 TORSION 7 2 1 3 1.0685688 61.2244800 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7658198658 -0.0000438950 0.0000073768 C 6.0 0.7658183167 0.0015140748 0.0002852062 H 1.0 -1.1658328806 0.7766525790 0.6918097772 H 1.0 -1.1649827546 0.2103031055 -1.0189842423 H 1.0 -1.1641309974 -0.9881320258 0.3268533617 H 1.0 1.1658315831 -0.7754917317 -0.6911696001 H 1.0 1.1650040464 -0.2304392348 1.0145678158 H 1.0 1.1641294483 0.9896022056 -0.3265607787 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869455 15 TORSION 7 2 1 3 1.0685688 61.2244800 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869455 3 61.2244800 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.15% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04873797E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9048 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 307.09%, TOTAL = 94.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301937253 -78.301937253 0.007828155 0.005395821 0.000000000 1.000000000 2 1 0 -78.302214295 -0.000277042 0.003698653 0.001427686 0.000000000 1.000000000 3 2 0 -78.302238196 -0.000023901 0.000378194 0.000429376 0.000000000 1.000000000 4 3 0 -78.302238574 -0.000000378 0.000072231 0.000042531 0.000000000 1.000000000 5 4 0 -78.302238586 -0.000000012 0.000023840 0.000009051 0.000000000 1.000000000 6 5 0 -78.302238586 0.000000000 0.000002432 0.000001877 0.000000000 1.000000000 7 6 0 -78.302238586 0.000000000 0.000000143 0.000000098 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3022385862 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.26% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.13% NSERCH= 0 ENERGY= -78.3022386 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0296127 -0.0000314 0.0000467 2 C 6.0 -0.0296158 0.0036725 0.0006707 3 H 1.0 -0.0085665 0.0163039 0.0144921 4 H 1.0 -0.0085761 0.0043709 -0.0214140 5 H 1.0 -0.0085700 -0.0207336 0.0068665 6 H 1.0 0.0092173 -0.0168407 -0.0130873 7 H 1.0 0.0085871 -0.0075776 0.0206682 8 H 1.0 0.0079113 0.0208359 -0.0082429 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0039000 2 STRETCH 3 1 1.1143870 0.0234349 3 BEND 3 1 2 110.9854990 0.0003484 4 STRETCH 4 1 1.1144150 0.0234773 5 BEND 4 1 2 110.9869450 0.0003768 6 TORSION 4 1 2 3 119.9932530 0.0000949 7 STRETCH 5 1 1.1143600 0.0234614 8 BEND 5 1 2 110.9948120 0.0004151 9 TORSION 5 1 2 3 -120.0061940 0.0000153 10 STRETCH 6 2 1.1143870 0.0231712 11 BEND 6 2 1 110.9854990 0.0020287 12 TORSION 6 2 1 3 179.9743770 -0.0027906 13 STRETCH 7 2 1.1144150 0.0234643 14 BEND 7 2 1 110.9869455 0.0004044 15 TORSION 7 2 1 3 61.2244800 0.0054652 16 STRETCH 8 2 1.1143600 0.0237204 17 BEND 8 2 1 110.9948120 -0.0012803 18 TORSION 8 2 1 3 -59.9938060 -0.0025205 MAXIMUM GRADIENT = 0.0237204 RMS GRADIENT = 0.0136151 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.175269 RADIUS OF STEP TAKEN= 0.17527 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00015587 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1414.57%, TOTAL = 94.47% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7686364129 -0.0004492443 -0.0000739988 C 6.0 0.7686399727 0.0015101195 0.0003396890 H 1.0 -1.1538539572 0.7528472033 0.6660696630 H 1.0 -1.1525861307 0.1996454122 -0.9859999160 H 1.0 -1.1514220158 -0.9548625212 0.3193328542 H 1.0 1.1463950066 -0.7470382834 -0.6760344715 H 1.0 1.1524998906 -0.2191320762 0.9819295034 H 1.0 1.1589248206 0.9559086831 -0.3084610912 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9050338 1.5372777 2 STRETCH 3 1 2.0349424 1.0768451 3 BEND 3 1 2 1.9354968 110.8957994 4 STRETCH 4 1 2.0348632 1.0768032 5 BEND 4 1 2 1.9353942 110.8899218 6 TORSION 4 1 2 3 2.0938977 119.9715015 7 STRETCH 5 1 2.0348150 1.0767777 8 BEND 5 1 2 1.9353597 110.8879401 9 TORSION 5 1 2 3 -2.0945645 -120.0097039 10 STRETCH 6 2 2.0357408 1.0772676 11 BEND 6 2 1 1.9279463 110.4631836 12 TORSION 6 2 1 3 -3.1308773 -179.3860552 13 STRETCH 7 2 2.0349025 1.0768240 14 BEND 7 2 1 1.9352704 110.8828272 15 TORSION 7 2 1 3 1.0685688 61.2244800 16 STRETCH 8 2 2.0340308 1.0763628 17 BEND 8 2 1 1.9429780 111.3244417 18 TORSION 8 2 1 3 -1.0370075 -59.4161512 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5372777 H 1 1.0768451 2 110.8957994 H 1 1.0768032 2 110.8899218 3 119.9715015 0 H 1 1.0767777 2 110.8879401 3 -120.0097039 0 H 2 1.0772676 1 110.4631836 3 -179.3860552 0 H 2 1.0768240 1 110.8828272 3 61.2244800 0 H 2 1.0763628 1 111.3244417 3 -59.4161512 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5372777 * 1.0768451 * 1.0768032 * 2 C 1.5372777 * 0.0000000 2.1687985 * 2.1686939 * 3 H 1.0768451 * 2.1687985 * 0.0000000 1.7422307 * 4 H 1.0768032 * 2.1686939 * 1.7422307 * 0.0000000 5 H 1.0767777 * 2.1686501 * 1.7425570 * 1.7426370 * 6 H 2.1637151 * 1.0772676 * 3.0564760 2.5055145 * 7 H 2.1686212 * 1.0768240 * 2.5226532 * 3.0596638 8 H 2.1737561 * 1.0763628 * 2.5179138 * 2.5246932 * H H H H 1 C 1.0767777 * 2.1637151 * 2.1686212 * 2.1737561 * 2 C 2.1686501 * 1.0772676 * 1.0768240 * 1.0763628 * 3 H 1.7425570 * 3.0564760 2.5226532 * 2.5179138 * 4 H 1.7426370 * 2.5055145 * 3.0596638 2.5246932 * 5 H 0.0000000 2.5127495 * 2.5076662 * 3.0631478 6 H 2.5127495 * 0.0000000 1.7399905 * 1.7422100 * 7 H 2.5076662 * 1.7399905 * 0.0000000 1.7452421 * 8 H 3.0631478 1.7422100 * 1.7452421 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.45% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09114118E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9060 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.34% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305445087 -78.305445087 0.010988919 0.007095848 0.000000000 1.000000000 2 1 0 -78.305697369 -0.000252282 0.004273656 0.001646327 0.000000000 1.000000000 3 2 0 -78.305708453 -0.000011084 0.000508261 0.000237561 0.000000000 1.000000000 4 3 0 -78.305708612 -0.000000158 0.000025072 0.000022648 0.000000000 1.000000000 5 4 0 -78.305708614 -0.000000002 0.000005933 0.000002867 0.000000000 1.000000000 6 5 0 -78.305708614 0.000000000 0.000001297 0.000000815 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3057086141 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.25% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.21% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 250.53%, TOTAL = 94.44% NSERCH= 1 ENERGY= -78.3057086 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0072744 -0.0012942 -0.0002442 2 C 6.0 0.0072846 0.0030255 0.0006958 3 H 1.0 0.0024688 -0.0060298 -0.0054563 4 H 1.0 0.0023133 -0.0016236 0.0080140 5 H 1.0 0.0021581 0.0077941 -0.0025454 6 H 1.0 -0.0026706 0.0055315 0.0054204 7 H 1.0 -0.0023421 0.0009193 -0.0081319 8 H 1.0 -0.0019377 -0.0083229 0.0022476 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5372777 0.0003358 2 STRETCH 3 1 1.0768451 -0.0084765 3 BEND 3 1 2 110.8957994 0.0012278 4 STRETCH 4 1 1.0768032 -0.0084642 5 BEND 4 1 2 110.8899218 0.0015350 6 TORSION 4 1 2 3 119.9715015 -0.0000074 7 STRETCH 5 1 1.0767777 -0.0084306 8 BEND 5 1 2 110.8879401 0.0018262 9 TORSION 5 1 2 3 -120.0097039 0.0001147 10 STRETCH 6 2 1.0772676 -0.0081834 11 BEND 6 2 1 110.4631836 0.0004322 12 TORSION 6 2 1 3 -179.3860552 -0.0005978 13 STRETCH 7 2 1.0768240 -0.0084360 14 BEND 7 2 1 110.8828272 0.0014460 15 TORSION 7 2 1 3 61.2244800 0.0016872 16 STRETCH 8 2 1.0763628 -0.0087273 17 BEND 8 2 1 111.3244417 0.0026770 18 TORSION 8 2 1 3 -59.4161512 -0.0008046 MAXIMUM GRADIENT = 0.0087273 RMS GRADIENT = 0.0049813 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0034700278 PREDICTED ENERGY CHANGE WAS -0.0050597878 RATIO= 0.686 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.047387 RADIUS OF STEP TAKEN= 0.04739 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003618 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000032 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.42% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7684770974 -0.0001471469 0.0000032181 C 6.0 0.7684731504 0.0009319904 0.0002007605 H 1.0 -1.1525310535 0.7619319724 0.6727339941 H 1.0 -1.1507620557 0.2016057299 -0.9969221705 H 1.0 -1.1490708269 -0.9650590084 0.3235091391 H 1.0 1.1475093802 -0.7541061925 -0.6833543327 H 1.0 1.1509423685 -0.2215865600 0.9926129914 H 1.0 1.1539591839 0.9678691378 -0.3110082897 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9044158 1.5369506 2 STRETCH 3 1 2.0534887 1.0866594 3 BEND 3 1 2 1.9314161 110.6619888 4 STRETCH 4 1 2.0533822 1.0866031 5 BEND 4 1 2 1.9302940 110.5976972 6 TORSION 4 1 2 3 2.0939174 119.9726296 7 STRETCH 5 1 2.0532573 1.0865370 8 BEND 5 1 2 1.9292927 110.5403303 9 TORSION 5 1 2 3 -2.0949034 -120.0291260 10 STRETCH 6 2 2.0536365 1.0867376 11 BEND 6 2 1 1.9264624 110.3781639 12 TORSION 6 2 1 3 -3.1290506 -179.2813907 13 STRETCH 7 2 2.0533587 1.0865907 14 BEND 7 2 1 1.9304645 110.6074693 15 TORSION 7 2 1 3 1.0685688 61.2244800 16 STRETCH 8 2 2.0531316 1.0864704 17 BEND 8 2 1 1.9341317 110.8175811 18 TORSION 8 2 1 3 -1.0345763 -59.2768539 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5369506 H 1 1.0866594 2 110.6619888 H 1 1.0866031 2 110.5976972 3 119.9726296 0 H 1 1.0865370 2 110.5403303 3 -120.0291260 0 H 2 1.0867376 1 110.3781639 3 -179.2813907 0 H 2 1.0865907 1 110.6074693 3 61.2244800 0 H 2 1.0864704 1 110.8175811 3 -59.2768539 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5369506 * 1.0866594 * 1.0866031 * 2 C 1.5369506 * 0.0000000 2.1729425 * 2.1720930 * 3 H 1.0866594 * 2.1729425 * 0.0000000 1.7611702 * 4 H 1.0866031 * 2.1720930 * 1.7611702 * 0.0000000 5 H 1.0865370 * 2.1713226 * 1.7619500 * 1.7620012 * 6 H 2.1694322 * 1.0867376 * 3.0704288 2.5087371 * 7 H 2.1722064 * 1.0865907 * 2.5249992 * 3.0716746 8 H 2.1747517 * 1.0864704 * 2.5159603 * 2.5237626 * H H H H 1 C 1.0865370 * 2.1694322 * 2.1722064 * 2.1747517 * 2 C 2.1713226 * 1.0867376 * 1.0865907 * 1.0864704 * 3 H 1.7619500 * 3.0704288 2.5249992 * 2.5159603 * 4 H 1.7620012 * 2.5087371 * 3.0716746 2.5237626 * 5 H 0.0000000 2.5164570 * 2.5080893 * 3.0729092 6 H 2.5164570 * 0.0000000 1.7585379 * 1.7617838 * 7 H 2.5080893 * 1.7585379 * 0.0000000 1.7647216 * 8 H 3.0729092 1.7617838 * 1.7647216 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.38% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07999330E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9002 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.26% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306138264 -78.306138264 0.002974333 0.002129108 0.000000000 1.000000000 2 1 0 -78.306158410 -0.000020146 0.001127797 0.000406277 0.000000000 1.000000000 3 2 0 -78.306159233 -0.000000823 0.000189549 0.000074464 0.000000000 1.000000000 4 3 0 -78.306159254 -0.000000021 0.000010600 0.000007842 0.000000000 1.000000000 5 4 0 -78.306159254 0.000000000 0.000003136 0.000001445 0.000000000 1.000000000 6 5 0 -78.306159254 0.000000000 0.000000510 0.000000323 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061592541 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.17% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 922.41%, TOTAL = 94.50% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.36% NSERCH= 2 ENERGY= -78.3061593 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002109 -0.0006238 -0.0000717 2 C 6.0 -0.0002185 0.0017777 0.0003920 3 H 1.0 0.0002250 0.0006266 0.0003411 4 H 1.0 0.0002659 0.0001853 -0.0006532 5 H 1.0 0.0003526 -0.0006304 0.0002774 6 H 1.0 -0.0004122 -0.0008072 -0.0002076 7 H 1.0 -0.0002664 -0.0010335 0.0004541 8 H 1.0 -0.0001574 0.0005054 -0.0005321 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5369506 -0.0010541 2 STRETCH 3 1 1.0866594 0.0005711 3 BEND 3 1 2 110.6619888 -0.0009371 4 STRETCH 4 1 1.0866031 0.0005401 5 BEND 4 1 2 110.5976972 -0.0010001 6 TORSION 4 1 2 3 119.9726296 -0.0000993 7 STRETCH 5 1 1.0865370 0.0005189 8 BEND 5 1 2 110.5403303 -0.0011716 9 TORSION 5 1 2 3 -120.0291260 0.0001200 10 STRETCH 6 2 1.0867376 0.0005477 11 BEND 6 2 1 110.3781639 -0.0013221 12 TORSION 6 2 1 3 -179.2813907 -0.0007462 13 STRETCH 7 2 1.0865907 0.0005326 14 BEND 7 2 1 110.6074693 -0.0009971 15 TORSION 7 2 1 3 61.2244800 0.0017465 16 STRETCH 8 2 1.0864704 0.0005464 17 BEND 8 2 1 110.8175811 -0.0007715 18 TORSION 8 2 1 3 -59.2768539 -0.0006747 MAXIMUM GRADIENT = 0.0013221 RMS GRADIENT = 0.0007639 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0004506401 PREDICTED ENERGY CHANGE WAS -0.0004983823 RATIO= 0.904 NR STEP HAS LENGTH = 0.011133 RADIUS OF STEP TAKEN= 0.01113 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001153 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.34% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7691609248 -0.0000768719 0.0000664496 C 6.0 0.7691616955 0.0006397092 0.0001309802 H 1.0 -1.1566123102 0.7614502882 0.6710288725 H 1.0 -1.1553517794 0.2001515291 -0.9954098972 H 1.0 -1.1545068255 -0.9629231282 0.3234293088 H 1.0 1.1533734126 -0.7514840043 -0.6833381316 H 1.0 1.1555366562 -0.2206906411 0.9910540670 H 1.0 1.1575516688 0.9667944265 -0.3091149129 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9070088 1.5383228 2 STRETCH 3 1 2.0529705 1.0863852 3 BEND 3 1 2 1.9350909 110.8725424 4 STRETCH 4 1 2.0529489 1.0863738 5 BEND 4 1 2 1.9341797 110.8203350 6 TORSION 4 1 2 3 2.0942845 119.9936626 7 STRETCH 5 1 2.0528793 1.0863369 8 BEND 5 1 2 1.9338396 110.8008464 9 TORSION 5 1 2 3 -2.0953611 -120.0553451 10 STRETCH 6 2 2.0531496 1.0864800 11 BEND 6 2 1 1.9318722 110.6881228 12 TORSION 6 2 1 3 -3.1262427 -179.1205118 13 STRETCH 7 2 2.0529431 1.0863707 14 BEND 7 2 1 1.9343522 110.8302195 15 TORSION 7 2 1 3 1.0685688 61.2244800 16 STRETCH 8 2 2.0527112 1.0862480 17 BEND 8 2 1 1.9368723 110.9746081 18 TORSION 8 2 1 3 -1.0319992 -59.1291973 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5383228 H 1 1.0863852 2 110.8725424 H 1 1.0863738 2 110.8203350 3 119.9936626 0 H 1 1.0863369 2 110.8008464 3 -120.0553451 0 H 2 1.0864800 1 110.6881228 3 -179.1205118 0 H 2 1.0863707 1 110.8302195 3 61.2244800 0 H 2 1.0862480 1 110.9746081 3 -59.1291973 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5383228 * 1.0863852 * 1.0863738 * 2 C 1.5383228 * 0.0000000 2.1765896 * 2.1759271 * 3 H 1.0863852 * 2.1765896 * 0.0000000 1.7584300 * 4 H 1.0863738 * 2.1759271 * 1.7584300 * 0.0000000 5 H 1.0863369 * 2.1756552 * 1.7590604 * 1.7584312 * 6 H 2.1743488 * 1.0864800 * 3.0755998 2.5165872 * 7 H 2.1760486 * 1.0863707 * 2.5324000 * 3.0762563 8 H 2.1777637 * 1.0862480 * 2.5215477 * 2.5314550 * H H H H 1 C 1.0863369 * 2.1743488 * 2.1760486 * 2.1777637 * 2 C 2.1756552 * 1.0864800 * 1.0863707 * 1.0862480 * 3 H 1.7590604 * 3.0755998 2.5324000 * 2.5215477 * 4 H 1.7584312 * 2.5165872 * 3.0762563 2.5314550 * 5 H 0.0000000 2.5267763 * 2.5165319 * 3.0772612 6 H 2.5267763 * 0.0000000 1.7565123 * 1.7585623 * 7 H 2.5165319 * 1.7565123 * 0.0000000 1.7608419 * 8 H 3.0772612 1.7585623 * 1.7608419 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.32% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07907348E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8950 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.21% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306165730 -78.306165730 0.000730297 0.000612313 0.000000000 1.000000000 2 1 0 -78.306167531 -0.000001801 0.000251614 0.000122834 0.000000000 1.000000000 3 2 0 -78.306167661 -0.000000130 0.000013182 0.000012127 0.000000000 1.000000000 4 3 0 -78.306167662 -0.000000001 0.000005131 0.000003280 0.000000000 1.000000000 5 4 0 -78.306167662 0.000000000 0.000000367 0.000000292 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061676621 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 144.55%, TOTAL = 94.34% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 249.36%, TOTAL = 94.51% NSERCH= 3 ENERGY= -78.3061677 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0004232 -0.0003319 0.0000922 2 C 6.0 -0.0004210 0.0012668 0.0002646 3 H 1.0 -0.0004400 0.0001774 -0.0000363 4 H 1.0 -0.0004434 -0.0000465 -0.0001007 5 H 1.0 -0.0004167 -0.0001019 0.0000075 6 H 1.0 0.0003767 -0.0002578 0.0000706 7 H 1.0 0.0004228 -0.0006739 -0.0000393 8 H 1.0 0.0004984 -0.0000321 -0.0002586 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5383228 0.0008771 2 STRETCH 3 1 1.0863852 0.0002588 3 BEND 3 1 2 110.8725424 0.0007640 4 STRETCH 4 1 1.0863738 0.0002413 5 BEND 4 1 2 110.8203350 0.0007856 6 TORSION 4 1 2 3 119.9936626 0.0001252 7 STRETCH 5 1 1.0863369 0.0002404 8 BEND 5 1 2 110.8008464 0.0007277 9 TORSION 5 1 2 3 -120.0553451 -0.0000485 10 STRETCH 6 2 1.0864800 0.0002673 11 BEND 6 2 1 110.6881228 0.0006192 12 TORSION 6 2 1 3 -179.1205118 -0.0004336 13 STRETCH 7 2 1.0863707 0.0002518 14 BEND 7 2 1 110.8302195 0.0007314 15 TORSION 7 2 1 3 61.2244800 0.0012788 16 STRETCH 8 2 1.0862480 0.0002233 17 BEND 8 2 1 110.9746081 0.0009199 18 TORSION 8 2 1 3 -59.1291973 -0.0004910 MAXIMUM GRADIENT = 0.0009199 RMS GRADIENT = 0.0005312 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000084080 PREDICTED ENERGY CHANGE WAS -0.0000169509 RATIO= 0.496 GDIIS STEP HAS LENGTH = 0.005177 RADIUS OF STEP TAKEN= 0.00518 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000207 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.49% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7688562388 -0.0000727837 0.0000717868 C 6.0 0.7688564869 0.0004697808 0.0000869205 H 1.0 -1.1543468203 0.7620825195 0.6707561676 H 1.0 -1.1531850145 0.1999361603 -0.9957295906 H 1.0 -1.1527191195 -0.9628299997 0.3241294630 H 1.0 1.1518050087 -0.7509770407 -0.6841471511 H 1.0 1.1535267576 -0.2203608331 0.9913325475 H 1.0 1.1549162335 0.9674222937 -0.3082310681 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9058561 1.5377128 2 STRETCH 3 1 2.0521601 1.0859564 3 BEND 3 1 2 1.9334154 110.7765442 4 STRETCH 4 1 2.0521874 1.0859708 5 BEND 4 1 2 1.9324778 110.7228229 6 TORSION 4 1 2 3 2.0940099 119.9779307 7 STRETCH 5 1 2.0521291 1.0859399 8 BEND 5 1 2 1.9324210 110.7195682 9 TORSION 5 1 2 3 -2.0953048 -120.0521202 10 STRETCH 6 2 2.0523315 1.0860470 11 BEND 6 2 1 1.9308851 110.6315674 12 TORSION 6 2 1 3 -3.1246231 -179.0277166 13 STRETCH 7 2 2.0521636 1.0859582 14 BEND 7 2 1 1.9328112 110.7419218 15 TORSION 7 2 1 3 1.0685688 61.2244800 16 STRETCH 8 2 2.0519844 1.0858634 17 BEND 8 2 1 1.9346133 110.8451744 18 TORSION 8 2 1 3 -1.0302687 -59.0300511 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5377128 H 1 1.0859564 2 110.7765442 H 1 1.0859708 2 110.7228229 3 119.9779307 0 H 1 1.0859399 2 110.7195682 3 -120.0521202 0 H 2 1.0860470 1 110.6315674 3 -179.0277166 0 H 2 1.0859582 1 110.7419218 3 61.2244800 0 H 2 1.0858634 1 110.8451744 3 -59.0300511 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5377128 * 1.0859564 * 1.0859708 * 2 C 1.5377128 * 0.0000000 2.1745257 * 2.1738631 * 3 H 1.0859564 * 2.1745257 * 0.0000000 1.7587452 * 4 H 1.0859708 * 2.1738631 * 1.7587452 * 0.0000000 5 H 1.0859399 * 2.1737992 * 1.7593965 * 1.7589921 * 6 H 2.1727753 * 1.0860470 * 3.0730194 2.5128268 * 7 H 2.1740932 * 1.0859582 * 2.5286844 * 3.0734321 8 H 2.1753156 * 1.0858634 * 2.5166001 * 2.5276512 * H H H H 1 C 1.0859399 * 2.1727753 * 2.1740932 * 2.1753156 * 2 C 2.1737992 * 1.0860470 * 1.0859582 * 1.0858634 * 3 H 1.7593965 * 3.0730194 2.5286844 * 2.5166001 * 4 H 1.7589921 * 2.5128268 * 3.0734321 2.5276512 * 5 H 0.0000000 2.5243484 * 2.5130043 * 3.0742373 6 H 2.5243484 * 0.0000000 1.7574950 * 1.7590392 * 7 H 2.5130043 * 1.7574950 * 0.0000000 1.7605954 * 8 H 3.0742373 1.7590392 * 1.7605954 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.47% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08007561E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8874 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.35% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306173528 -78.306173528 0.000312530 0.000237342 0.000000000 1.000000000 2 1 0 -78.306173964 -0.000000436 0.000120824 0.000051184 0.000000000 1.000000000 3 2 0 -78.306173998 -0.000000034 0.000008714 0.000009610 0.000000000 1.000000000 4 3 0 -78.306173998 0.000000000 0.000002274 0.000001516 0.000000000 1.000000000 5 4 0 -78.306173998 0.000000000 0.000000268 0.000000305 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061739984 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.27% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.24% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 240.62%, TOTAL = 94.45% NSERCH= 4 ENERGY= -78.3061740 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000634 -0.0002723 0.0001083 2 C 6.0 0.0000642 0.0009326 0.0001703 3 H 1.0 -0.0000160 0.0000262 -0.0001801 4 H 1.0 0.0000011 -0.0000542 0.0000763 5 H 1.0 0.0000152 0.0000754 -0.0000178 6 H 1.0 -0.0000459 -0.0000677 0.0001410 7 H 1.0 -0.0000032 -0.0004696 -0.0001923 8 H 1.0 0.0000481 -0.0001704 -0.0001058 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5377128 0.0000632 2 STRETCH 3 1 1.0859564 -0.0000871 3 BEND 3 1 2 110.7765442 0.0001029 4 STRETCH 4 1 1.0859708 -0.0000804 5 BEND 4 1 2 110.7228229 0.0000600 6 TORSION 4 1 2 3 119.9779307 0.0000732 7 STRETCH 5 1 1.0859399 -0.0000776 8 BEND 5 1 2 110.7195682 0.0000268 9 TORSION 5 1 2 3 -120.0521202 0.0000138 10 STRETCH 6 2 1.0860470 -0.0000582 11 BEND 6 2 1 110.6315674 -0.0000558 12 TORSION 6 2 1 3 -179.0277166 -0.0002878 13 STRETCH 7 2 1.0859582 -0.0000812 14 BEND 7 2 1 110.7419218 0.0000556 15 TORSION 7 2 1 3 61.2244800 0.0009600 16 STRETCH 8 2 1.0858634 -0.0001046 17 BEND 8 2 1 110.8451744 0.0001872 18 TORSION 8 2 1 3 -59.0300511 -0.0002926 MAXIMUM GRADIENT = 0.0002926 RMS GRADIENT = 0.0001236 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000063363 PREDICTED ENERGY CHANGE WAS -0.0000056085 RATIO= 1.130 GDIIS STEP HAS LENGTH = 0.003152 RADIUS OF STEP TAKEN= 0.00315 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000075 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.43% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7688216640 -0.0000747471 0.0000770914 C 6.0 0.7688211731 0.0002598040 0.0000424279 H 1.0 -1.1537140037 0.7628194638 0.6703842647 H 1.0 -1.1529647419 0.1996794621 -0.9959176662 H 1.0 -1.1529009988 -0.9626033733 0.3247628388 H 1.0 1.1523297083 -0.7502301155 -0.6849477702 H 1.0 1.1533446947 -0.2199221955 0.9915620674 H 1.0 1.1539111871 0.9680533950 -0.3072667609 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9057239 1.5376429 2 STRETCH 3 1 2.0522995 1.0860301 3 BEND 3 1 2 1.9329233 110.7483482 4 STRETCH 4 1 2.0523097 1.0860355 5 BEND 4 1 2 1.9322674 110.7107672 6 TORSION 4 1 2 3 2.0936112 119.9550864 7 STRETCH 5 1 2.0522453 1.0860014 8 BEND 5 1 2 1.9324948 110.7237955 9 TORSION 5 1 2 3 -2.0954095 -120.0581230 10 STRETCH 6 2 2.0523552 1.0860596 11 BEND 6 2 1 1.9315538 110.6698833 12 TORSION 6 2 1 3 -3.1226791 -178.9163305 13 STRETCH 7 2 2.0522892 1.0860247 14 BEND 7 2 1 1.9326414 110.7321980 15 TORSION 7 2 1 3 1.0685688 61.2244800 16 STRETCH 8 2 2.0522092 1.0859824 17 BEND 8 2 1 1.9334974 110.7812414 18 TORSION 8 2 1 3 -1.0283084 -58.9177294 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5376429 H 1 1.0860301 2 110.7483482 H 1 1.0860355 2 110.7107672 3 119.9550864 0 H 1 1.0860014 2 110.7237955 3 -120.0581230 0 H 2 1.0860596 1 110.6698833 3 -178.9163305 0 H 2 1.0860247 1 110.7321980 3 61.2244800 0 H 2 1.0859824 1 110.7812414 3 -58.9177294 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5376429 * 1.0860301 * 1.0860355 * 2 C 1.5376429 * 0.0000000 2.1741658 * 2.1736986 * 3 H 1.0860301 * 2.1741658 * 0.0000000 1.7588887 * 4 H 1.0860355 * 2.1736986 * 1.7588887 * 0.0000000 5 H 1.0860014 * 2.1738365 * 1.7596985 * 1.7592892 * 6 H 2.1732038 * 1.0860596 * 3.0731224 2.5126506 * 7 H 2.1739593 * 1.0860247 * 2.5281329 * 3.0733051 8 H 2.1745422 * 1.0859824 * 2.5145689 * 2.5271160 * H H H H 1 C 1.0860014 * 2.1732038 * 2.1739593 * 2.1745422 * 2 C 2.1738365 * 1.0860596 * 1.0860247 * 1.0859824 * 3 H 1.7596985 * 3.0731224 2.5281329 * 2.5145689 * 4 H 1.7592892 * 2.5126506 * 3.0733051 2.5271160 * 5 H 0.0000000 2.5256101 * 2.5129596 * 3.0738054 6 H 2.5256101 * 0.0000000 1.7583836 * 1.7593020 * 7 H 2.5129596 * 1.7583836 * 0.0000000 1.7601826 * 8 H 3.0738054 1.7593020 * 1.7601826 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.41% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08005633E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8898 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 310.05%, TOTAL = 94.66% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306174713 -78.306174713 0.000311188 0.000126362 0.000000000 1.000000000 2 1 0 -78.306174995 -0.000000283 0.000138098 0.000041815 0.000000000 1.000000000 3 2 0 -78.306175027 -0.000000032 0.000005615 0.000002524 0.000000000 1.000000000 4 3 0 -78.306175027 0.000000000 0.000002046 0.000000552 0.000000000 1.000000000 5 4 0 -78.306175027 0.000000000 0.000000085 0.000000045 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061750269 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.55% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.41% NSERCH= 5 ENERGY= -78.3061750 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000263 -0.0002261 0.0001269 2 C 6.0 0.0000253 0.0005086 0.0000779 3 H 1.0 0.0000066 0.0001085 -0.0001434 4 H 1.0 0.0000189 -0.0000204 0.0000099 5 H 1.0 0.0000377 0.0000100 0.0000105 6 H 1.0 -0.0000454 -0.0000366 0.0000421 7 H 1.0 -0.0000187 -0.0003083 -0.0000805 8 H 1.0 0.0000019 -0.0000357 -0.0000434 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5376429 -0.0000369 2 STRETCH 3 1 1.0860301 -0.0000146 3 BEND 3 1 2 110.7483482 -0.0000031 4 STRETCH 4 1 1.0860355 -0.0000195 5 BEND 4 1 2 110.7107672 -0.0000264 6 TORSION 4 1 2 3 119.9550864 0.0000346 7 STRETCH 5 1 1.0860014 -0.0000191 8 BEND 5 1 2 110.7237955 -0.0000680 9 TORSION 5 1 2 3 -120.0581230 0.0000253 10 STRETCH 6 2 1.0860596 -0.0000173 11 BEND 6 2 1 110.6698833 -0.0000863 12 TORSION 6 2 1 3 -178.9163305 -0.0001071 13 STRETCH 7 2 1.0860247 -0.0000176 14 BEND 7 2 1 110.7321980 -0.0000275 15 TORSION 7 2 1 3 61.2244800 0.0006112 16 STRETCH 8 2 1.0859824 -0.0000189 17 BEND 8 2 1 110.7812414 0.0000189 18 TORSION 8 2 1 3 -58.9177294 -0.0001001 MAXIMUM GRADIENT = 0.0001071 RMS GRADIENT = 0.0000474 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000010285 PREDICTED ENERGY CHANGE WAS -0.0000008445 RATIO= 1.218 GDIIS STEP HAS LENGTH = 0.001943 RADIUS OF STEP TAKEN= 0.00194 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000027 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.39% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7688343065 -0.0000859653 0.0000924793 C 6.0 0.7688348842 0.0001369931 0.0000124577 H 1.0 -1.1534671946 0.7632125610 0.6701090125 H 1.0 -1.1530200118 0.1995319969 -0.9959425445 H 1.0 -1.1533781452 -0.9623728896 0.3250329647 H 1.0 1.1529577706 -0.7497058636 -0.6853564196 H 1.0 1.1534299278 -0.2196091639 0.9916248253 H 1.0 1.1534707747 0.9683358569 -0.3067172356 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9057737 1.5376692 2 STRETCH 3 1 2.0523237 1.0860429 3 BEND 3 1 2 1.9327373 110.7376904 4 STRETCH 4 1 2.0523607 1.0860625 5 BEND 4 1 2 1.9322854 110.7117957 6 TORSION 4 1 2 3 2.0933117 119.9379243 7 STRETCH 5 1 2.0522951 1.0860278 8 BEND 5 1 2 1.9328836 110.7460708 9 TORSION 5 1 2 3 -2.0955831 -120.0680660 10 STRETCH 6 2 2.0523724 1.0860687 11 BEND 6 2 1 1.9322290 110.7085647 12 TORSION 6 2 1 3 -3.1214963 -178.8485630 13 STRETCH 7 2 2.0523303 1.0860464 14 BEND 7 2 1 1.9326913 110.7350541 15 TORSION 7 2 1 3 1.0685688 61.2244800 16 STRETCH 8 2 2.0522782 1.0860188 17 BEND 8 2 1 1.9329772 110.7514383 18 TORSION 8 2 1 3 -1.0271568 -58.8517506 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5376692 H 1 1.0860429 2 110.7376904 H 1 1.0860625 2 110.7117957 3 119.9379243 0 H 1 1.0860278 2 110.7460708 3 -120.0680660 0 H 2 1.0860687 1 110.7085647 3 -178.8485630 0 H 2 1.0860464 1 110.7350541 3 61.2244800 0 H 2 1.0860188 1 110.7514383 3 -58.8517506 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5376692 * 1.0860429 * 1.0860625 * 2 C 1.5376692 * 0.0000000 2.1740651 * 2.1737550 * 3 H 1.0860429 * 2.1740651 * 0.0000000 1.7588245 * 4 H 1.0860625 * 2.1737550 * 1.7588245 * 0.0000000 5 H 1.0860278 * 2.1741588 * 1.7597507 * 1.7592610 * 6 H 2.1737192 * 1.0860687 * 3.0734028 2.5129763 * 7 H 2.1740346 * 1.0860464 * 2.5280596 * 3.0734044 8 H 2.1742194 * 1.0860188 * 2.5136085 * 2.5270518 * H H H H 1 C 1.0860278 * 2.1737192 * 2.1740346 * 2.1742194 * 2 C 2.1741588 * 1.0860687 * 1.0860464 * 1.0860188 * 3 H 1.7597507 * 3.0734028 2.5280596 * 2.5136085 * 4 H 1.7592610 * 2.5129763 * 3.0734044 2.5270518 * 5 H 0.0000000 2.5269150 * 2.5134451 * 3.0738081 6 H 2.5269150 * 0.0000000 1.7587691 * 1.7592712 * 7 H 2.5134451 * 1.7587691 * 0.0000000 1.7598027 * 8 H 3.0738081 1.7592712 * 1.7598027 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.37% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08000721E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8904 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 309.92%, TOTAL = 94.62% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306175084 -78.306175084 0.000185007 0.000087520 0.000000000 1.000000000 2 1 0 -78.306175196 -0.000000112 0.000082625 0.000029902 0.000000000 1.000000000 3 2 0 -78.306175209 -0.000000013 0.000003500 0.000001850 0.000000000 1.000000000 4 3 0 -78.306175209 0.000000000 0.000001285 0.000000400 0.000000000 1.000000000 5 4 0 -78.306175209 0.000000000 0.000000059 0.000000025 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061752086 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.51% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.38% NSERCH= 6 ENERGY= -78.3061752 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000008 -0.0001933 0.0001733 2 C 6.0 0.0000005 0.0002933 0.0000258 3 H 1.0 0.0000018 0.0001291 -0.0001507 4 H 1.0 -0.0000015 -0.0000142 -0.0000027 5 H 1.0 0.0000007 -0.0000023 0.0000054 6 H 1.0 0.0000020 -0.0000001 -0.0000057 7 H 1.0 -0.0000036 -0.0002096 -0.0000450 8 H 1.0 -0.0000007 -0.0000029 -0.0000004 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5376692 -0.0000018 2 STRETCH 3 1 1.0860429 -0.0000029 3 BEND 3 1 2 110.7376904 -0.0000018 4 STRETCH 4 1 1.0860625 0.0000004 5 BEND 4 1 2 110.7117957 0.0000030 6 TORSION 4 1 2 3 119.9379243 0.0000277 7 STRETCH 5 1 1.0860278 0.0000034 8 BEND 5 1 2 110.7460708 -0.0000043 9 TORSION 5 1 2 3 -120.0680660 0.0000085 10 STRETCH 6 2 1.0860687 0.0000044 11 BEND 6 2 1 110.7085647 0.0000010 12 TORSION 6 2 1 3 -178.8485630 0.0000080 13 STRETCH 7 2 1.0860464 0.0000001 14 BEND 7 2 1 110.7350541 -0.0000080 15 TORSION 7 2 1 3 61.2244800 0.0004115 16 STRETCH 8 2 1.0860188 -0.0000027 17 BEND 8 2 1 110.7514383 0.0000006 18 TORSION 8 2 1 3 -58.8517506 -0.0000025 MAXIMUM GRADIENT = 0.0000277 RMS GRADIENT = 0.0000077 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7688343065 -0.0000859653 0.0000924793 C 6.0 0.7688348842 0.0001369931 0.0000124577 H 1.0 -1.1534671946 0.7632125610 0.6701090125 H 1.0 -1.1530200118 0.1995319969 -0.9959425445 H 1.0 -1.1533781452 -0.9623728896 0.3250329647 H 1.0 1.1529577706 -0.7497058636 -0.6853564196 H 1.0 1.1534299278 -0.2196091639 0.9916248253 H 1.0 1.1534707747 0.9683358569 -0.3067172356 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9057737 1.5376692 2 STRETCH 3 1 2.0523237 1.0860429 3 BEND 3 1 2 1.9327373 110.7376904 4 STRETCH 4 1 2.0523607 1.0860625 5 BEND 4 1 2 1.9322854 110.7117957 6 TORSION 4 1 2 3 2.0933117 119.9379243 7 STRETCH 5 1 2.0522951 1.0860278 8 BEND 5 1 2 1.9328836 110.7460708 9 TORSION 5 1 2 3 -2.0955831 -120.0680660 10 STRETCH 6 2 2.0523724 1.0860687 11 BEND 6 2 1 1.9322290 110.7085647 12 TORSION 6 2 1 3 -3.1214963 -178.8485630 13 STRETCH 7 2 2.0523303 1.0860464 14 BEND 7 2 1 1.9326913 110.7350541 15 TORSION 7 2 1 3 1.0685688 61.2244800 16 STRETCH 8 2 2.0522782 1.0860188 17 BEND 8 2 1 1.9329772 110.7514383 18 TORSION 8 2 1 3 -1.0271568 -58.8517506 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5376692 H 1 1.0860429 2 110.7376904 H 1 1.0860625 2 110.7117957 3 119.9379243 0 H 1 1.0860278 2 110.7460708 3 -120.0680660 0 H 2 1.0860687 1 110.7085647 3 -178.8485630 0 H 2 1.0860464 1 110.7350541 3 61.2244800 0 H 2 1.0860188 1 110.7514383 3 -58.8517506 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5376692 * 1.0860429 * 1.0860625 * 2 C 1.5376692 * 0.0000000 2.1740651 * 2.1737550 * 3 H 1.0860429 * 2.1740651 * 0.0000000 1.7588245 * 4 H 1.0860625 * 2.1737550 * 1.7588245 * 0.0000000 5 H 1.0860278 * 2.1741588 * 1.7597507 * 1.7592610 * 6 H 2.1737192 * 1.0860687 * 3.0734028 2.5129763 * 7 H 2.1740346 * 1.0860464 * 2.5280596 * 3.0734044 8 H 2.1742194 * 1.0860188 * 2.5136085 * 2.5270518 * H H H H 1 C 1.0860278 * 2.1737192 * 2.1740346 * 2.1742194 * 2 C 2.1741588 * 1.0860687 * 1.0860464 * 1.0860188 * 3 H 1.7597507 * 3.0734028 2.5280596 * 2.5136085 * 4 H 1.7592610 * 2.5129763 * 3.0734044 2.5270518 * 5 H 0.0000000 2.5269150 * 2.5134451 * 3.0738081 6 H 2.5269150 * 0.0000000 1.7587691 * 1.7592712 * 7 H 2.5134451 * 1.7587691 * 0.0000000 1.7598027 * 8 H 3.0738081 1.7592712 * 1.7598027 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2741022317 ELECTRONIC ENERGY = -120.5802774403 TOTAL ENERGY = -78.3061752086 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0355 -11.0352 -0.9810 -0.8121 -0.5721 A A A A A 1 C 1 S 0.700758 -0.702067 0.165547 0.145589 0.000038 2 C 1 S 0.030705 -0.022794 -0.454668 -0.437664 -0.000127 3 C 1 X 0.002683 0.003295 -0.058621 0.148228 0.000016 4 C 1 Y 0.000002 -0.000002 -0.000035 -0.000057 0.379635 5 C 1 Z -0.000003 0.000003 0.000062 0.000071 -0.129243 6 C 2 S -0.701359 -0.701467 0.165547 -0.145589 -0.000045 7 C 2 S -0.030724 -0.022767 -0.454669 0.437664 0.000153 8 C 2 X 0.002680 -0.003298 0.058621 0.148227 0.000062 9 C 2 Y 0.000004 0.000003 0.000077 -0.000100 0.379508 10 C 2 Z 0.000001 0.000001 0.000027 -0.000026 -0.129787 11 H 3 S -0.005005 0.004924 -0.111683 -0.169096 0.156024 12 H 4 S -0.005006 0.004924 -0.111703 -0.169080 0.156980 13 H 5 S -0.005006 0.004923 -0.111692 -0.169074 -0.312996 14 H 6 S 0.005010 0.004920 -0.111704 0.169077 -0.150116 15 H 7 S 0.005010 0.004919 -0.111684 0.169092 -0.162840 16 H 8 S 0.005010 0.004919 -0.111689 0.169080 0.312966 6 7 8 9 10 -0.5719 -0.4717 -0.4604 -0.4602 0.6554 A A A A A 1 C 1 S -0.000031 0.021588 -0.000081 0.000010 -0.000066 2 C 1 S 0.000115 -0.091031 0.000337 -0.000030 0.000437 3 C 1 X -0.000078 -0.540739 0.001237 0.000088 -0.000466 4 C 1 Y 0.129626 -0.000906 -0.384807 -0.130209 0.227997 5 C 1 Z 0.379633 0.000188 0.130621 -0.384940 0.682822 6 C 2 S -0.000034 0.021587 -0.000082 -0.000013 -0.000093 7 C 2 S 0.000126 -0.091029 0.000336 0.000041 0.000597 8 C 2 X 0.000086 0.540739 -0.001215 0.000073 0.000346 9 C 2 Y 0.129448 0.000786 0.384708 0.131159 0.237196 10 C 2 Z 0.379638 -0.000379 -0.130712 0.384682 0.679872 11 H 3 S 0.271579 0.143777 -0.194760 -0.337804 -0.622402 12 H 4 S -0.270695 0.143750 -0.195799 0.337551 0.623449 13 H 5 S -0.000873 0.145122 0.389543 0.000303 -0.001751 14 H 6 S -0.274537 0.143757 -0.188197 -0.341874 0.632510 15 H 7 S 0.267523 0.143778 -0.202250 0.333399 -0.613149 16 H 8 S 0.007025 0.145115 0.389405 0.008406 -0.020137 11 12 13 14 15 0.6556 0.6871 0.7369 0.7813 0.7890 A A A A A 1 C 1 S -0.000495 -0.092802 -0.149653 -0.180875 0.002753 2 C 1 S 0.002905 0.532802 0.969053 1.152632 -0.017549 3 C 1 X 0.002860 0.987454 -0.440803 -0.177380 0.001730 4 C 1 Y -0.682851 0.002565 -0.001774 0.005972 0.270805 5 C 1 Z 0.229212 -0.000049 -0.000093 0.011268 0.808846 6 C 2 S 0.000497 0.092797 -0.149662 0.180869 -0.002777 7 C 2 S -0.002927 -0.532768 0.969108 -1.152593 0.017706 8 C 2 X 0.002797 0.987469 0.440773 -0.177360 0.001788 9 C 2 Y -0.680297 0.001846 0.001332 -0.004057 -0.276756 10 C 2 Z 0.236135 -0.001354 -0.001020 -0.011833 -0.806632 11 H 3 S 0.359859 0.074428 -0.521139 -0.551929 -0.587063 12 H 4 S 0.359021 0.075327 -0.521824 -0.534038 0.606065 13 H 5 S -0.719811 0.078437 -0.523767 -0.540646 0.005089 14 H 6 S -0.342915 -0.075390 -0.521767 0.533100 -0.613095 15 H 7 S -0.375551 -0.074583 -0.521226 0.550884 0.579342 16 H 8 S 0.719404 -0.078272 -0.523782 0.542565 0.009398 16 0.7895 A 1 C 1 S -0.000083 2 C 1 S 0.000567 3 C 1 X -0.000839 4 C 1 Y 0.809412 5 C 1 Z -0.269719 6 C 2 S -0.000558 7 C 2 S 0.003586 8 C 2 X 0.000954 9 C 2 Y -0.806770 10 C 2 Z 0.278116 11 H 3 S -0.348490 12 H 4 S -0.341390 13 H 5 S 0.688390 14 H 6 S -0.330043 15 H 7 S -0.362452 16 H 8 S 0.687000 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.3602393925 TWO ELECTRON ENERGY = 67.7799619522 NUCLEAR REPULSION ENERGY = 42.2741022317 ------------------ TOTAL ENERGY = -78.3061752086 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7799619522 NUCLEUS-ELECTRON POTENTIAL ENERGY = -266.0328401067 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2741022317 ------------------ TOTAL POTENTIAL ENERGY = -155.9787759228 TOTAL KINETIC ENERGY = 77.6726007142 VIRIAL RATIO (V/T) = 2.0081569883 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.000516 1.002456 0.721615 0.577776 0.561302 2 1.002233 1.000740 0.721615 0.577775 0.561449 3 -0.000458 -0.000533 0.092778 0.140767 0.072679 4 -0.000458 -0.000533 0.092823 0.140742 0.073525 5 -0.000458 -0.000533 0.092784 0.140716 0.292351 6 -0.000459 -0.000532 0.092826 0.140738 0.067235 7 -0.000459 -0.000532 0.092781 0.140760 0.079167 8 -0.000459 -0.000532 0.092778 0.140726 0.292292 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.561524 0.835540 0.457072 0.456939 2 0.561384 0.835540 0.456921 0.457083 3 0.219995 0.054497 0.090342 0.271690 4 0.218615 0.054480 0.091347 0.271239 5 0.000002 0.055482 0.361378 0.000000 6 0.224862 0.054486 0.084393 0.278233 7 0.213470 0.054498 0.097424 0.264649 8 0.000148 0.055477 0.361123 0.000167 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18131 1.01067 3 C 1 X 0.96459 1.00101 4 C 1 Y 1.01837 1.04325 5 C 1 Z 1.01847 1.04337 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18131 1.01067 8 C 2 X 0.96459 1.00101 9 C 2 Y 1.01839 1.04328 10 C 2 Z 1.01844 1.04334 11 H 3 S 0.94176 0.97213 12 H 4 S 0.94178 0.97215 13 H 5 S 0.94172 0.97210 14 H 6 S 0.94178 0.97215 15 H 7 S 0.94176 0.97213 16 H 8 S 0.94172 0.97210 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7190416 2 0.3624246 4.7190409 3 0.3848951 -0.0204731 0.6238592 4 0.3848721 -0.0204830 -0.0220804 0.6239523 5 0.3849291 -0.0204653 -0.0220254 -0.0220525 0.6237647 6 -0.0204844 0.3848686 0.0018343 -0.0022468 -0.0020182 7 -0.0204744 0.3848944 -0.0020136 0.0018343 -0.0022403 8 -0.0204628 0.3849334 -0.0022392 -0.0020172 0.0018316 6 7 8 6 0.6239636 7 -0.0220832 0.6238629 8 -0.0220522 -0.0220225 0.6237486 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.174741 -0.174741 6.083624 -0.083624 2 C 6.174741 -0.174741 6.083624 -0.083624 3 H 0.941757 0.058243 0.972129 0.027871 4 H 0.941779 0.058221 0.972146 0.027854 5 H 0.941724 0.058276 0.972101 0.027899 6 H 0.941782 0.058218 0.972148 0.027852 7 H 0.941758 0.058242 0.972130 0.027870 8 H 0.941720 0.058280 0.972098 0.027902 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.538 1.009 1 3 1.086 0.984 1 4 1.086 0.984 1 5 1.086 0.984 2 6 1.086 0.984 2 7 1.086 0.984 2 8 1.086 0.984 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.968 3.968 0.000 2 C 3.968 3.968 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.000145 -0.000302 0.000335 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 627.63%, TOTAL = 94.68% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.67% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3061752086 7.797741935E-07-1.933184981E-04 1.732684109E-04 5.117485045E-07 2.933326876E-04 2.579619868E-05 1.803137798E-06 1.290722467E-04-1.506697267E-04-1.524428600E-06 -1.418376515E-05-2.707984617E-06 7.466915648E-07-2.257779961E-06 5.447181408E-06 1.980528582E-06-9.126121170E-08-5.711799688E-06-3.584418294E-06-2.096206883E-04 -4.499906766E-05-7.130344431E-07-2.932941598E-06-4.232122322E-07 4.600168653E-07-1.449235625E-04-3.023574706E-04 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.66% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 1.21773 COORD 2= 0.00000 HAS ENERGY VALUE -78.3061752086 C -0.7688343065 -0.0000859653 0.0000924793 C 0.7688348842 0.0001369931 0.0000124577 H -1.1534671946 0.7632125610 0.6701090125 H -1.1530200118 0.1995319969 -0.9959425445 H -1.1533781452 -0.9623728896 0.3250329647 H 1.1529577706 -0.7497058636 -0.6853564196 H 1.1534299278 -0.2196091639 0.9916248253 H 1.1534707747 0.9683358569 -0.3067172356 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00082884 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000032 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.1219972 64.2857040 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7658239466 -0.0001314085 -0.0000181106 C 6.0 0.7658052126 0.0052233678 0.0011948389 H 1.0 -1.1681993468 0.7817077828 0.6845838921 H 1.0 -1.1648515936 0.2001341309 -1.0210917822 H 1.0 -1.1619012278 -0.9862503995 0.3353776745 H 1.0 1.1681814060 -0.7769220436 -0.6830568255 H 1.0 1.1651113313 -0.2706408405 1.0043769532 H 1.0 1.1618824938 0.9913423587 -0.3342009461 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.1219972 64.2857040 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 64.2857040 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.62% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04874072E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.51% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301387216 -78.301387216 0.008551385 0.005426975 0.000000000 1.000000000 2 1 0 -78.301573178 -0.000185962 0.003319308 0.001232145 0.000000000 1.000000000 3 2 0 -78.301582873 -0.000009695 0.000448504 0.000266024 0.000000000 1.000000000 4 3 0 -78.301583077 -0.000000204 0.000035910 0.000025628 0.000000000 1.000000000 5 4 0 -78.301583081 -0.000000004 0.000011252 0.000004085 0.000000000 1.000000000 6 5 0 -78.301583081 0.000000000 0.000001653 0.000001279 0.000000000 1.000000000 7 6 0 -78.301583081 0.000000000 0.000000208 0.000000113 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3015830811 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 802.18%, TOTAL = 94.72% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.59% NSERCH= 0 ENERGY= -78.3015831 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0295788 0.0000426 0.0000513 2 C 6.0 -0.0296160 0.0125679 0.0027764 3 H 1.0 -0.0085745 0.0164041 0.0142829 4 H 1.0 -0.0085614 0.0040355 -0.0214798 5 H 1.0 -0.0085502 -0.0207275 0.0070962 6 H 1.0 0.0108849 -0.0181875 -0.0092971 7 H 1.0 0.0085428 -0.0151249 0.0184063 8 H 1.0 0.0062956 0.0209898 -0.0118361 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0038918 2 STRETCH 3 1 1.1143870 0.0233794 3 BEND 3 1 2 110.9854990 0.0002997 4 STRETCH 4 1 1.1144150 0.0234714 5 BEND 4 1 2 110.9869450 0.0003561 6 TORSION 4 1 2 3 119.9932530 0.0003410 7 STRETCH 5 1 1.1143600 0.0235169 8 BEND 5 1 2 110.9948120 0.0004314 9 TORSION 5 1 2 3 -120.0061940 0.0000872 10 STRETCH 6 2 1.1143870 0.0224039 11 BEND 6 2 1 110.9854990 0.0062936 12 TORSION 6 2 1 3 179.9743770 -0.0097985 13 STRETCH 7 2 1.1144150 0.0233741 14 BEND 7 2 1 110.9869450 0.0002997 15 TORSION 7 2 1 3 64.2857040 0.0190800 16 STRETCH 8 2 1.1143600 0.0243743 17 BEND 8 2 1 110.9948120 -0.0053532 18 TORSION 8 2 1 3 -59.9938060 -0.0087329 MAXIMUM GRADIENT = 0.0243743 RMS GRADIENT = 0.0140421 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.185574 RADIUS OF STEP TAKEN= 0.18557 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00067448 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000054 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.57% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7686030610 -0.0015785076 -0.0003251621 C 6.0 0.7686466640 0.0052365529 0.0014344715 H 1.0 -1.1570697808 0.7623315709 0.6518420313 H 1.0 -1.1523385930 0.1805456184 -0.9898216690 H 1.0 -1.1485911331 -0.9513525871 0.3355273286 H 1.0 1.1303647311 -0.7413639439 -0.6876975082 H 1.0 1.1530301030 -0.2488543582 0.9748553642 H 1.0 1.1740854983 0.9551380570 -0.2979138344 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9050114 1.5372658 2 STRETCH 3 1 2.0351105 1.0769341 3 BEND 3 1 2 1.9357155 110.9083283 4 STRETCH 4 1 2.0348810 1.0768127 5 BEND 4 1 2 1.9354874 110.8952583 6 TORSION 4 1 2 3 2.0929132 119.9150947 7 STRETCH 5 1 2.0346468 1.0766887 8 BEND 5 1 2 1.9352863 110.8837347 9 TORSION 5 1 2 3 -2.0948520 -120.0261767 10 STRETCH 6 2 2.0380634 1.0784967 11 BEND 6 2 1 1.9087817 109.3651348 12 TORSION 6 2 1 3 -3.1028460 -177.7799800 13 STRETCH 7 2 2.0351754 1.0769685 14 BEND 7 2 1 1.9357407 110.9097738 15 TORSION 7 2 1 3 1.1219972 64.2857040 16 STRETCH 8 2 2.0320514 1.0753153 17 BEND 8 2 1 1.9612797 112.3730472 18 TORSION 8 2 1 3 -1.0121578 -57.9923699 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5372658 H 1 1.0769341 2 110.9083283 H 1 1.0768127 2 110.8952583 3 119.9150947 0 H 1 1.0766887 2 110.8837347 3 -120.0261767 0 H 2 1.0784967 1 109.3651348 3 -177.7799800 0 H 2 1.0769685 1 110.9097738 3 64.2857040 0 H 2 1.0753153 1 112.3730472 3 -57.9923699 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5372658 * 1.0769341 * 1.0768127 * 2 C 1.5372658 * 0.0000000 2.1690105 * 2.1687569 * 3 H 1.0769341 * 2.1690105 * 0.0000000 1.7417109 * 4 H 1.0768127 * 2.1687569 * 1.7417109 * 0.0000000 5 H 1.0766887 * 2.1685206 * 1.7426532 * 1.7429164 * 6 H 2.1507770 * 1.0784967 * 3.0475930 2.4803086 * 7 H 2.1690543 * 1.0769685 * 2.5423210 * 3.0592589 8 H 2.1858418 * 1.0753153 * 2.5245783 * 2.5477400 * H H H H 1 C 1.0766887 * 2.1507770 * 2.1690543 * 2.1858418 * 2 C 2.1685206 * 1.0784967 * 1.0769685 * 1.0753153 * 3 H 1.7426532 * 3.0475930 2.5423210 * 2.5245783 * 4 H 1.7429164 * 2.4803086 * 3.0592589 2.5477400 * 5 H 0.0000000 2.5069352 * 2.4899206 * 3.0709577 6 H 2.5069352 * 0.0000000 1.7341169 * 1.7412530 * 7 H 2.4899206 * 1.7341169 * 0.0000000 1.7521366 * 8 H 3.0709577 1.7412530 * 1.7521366 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.55% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09112617E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9093 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.44% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305147118 -78.305147118 0.011004196 0.006951875 0.000000000 1.000000000 2 1 0 -78.305478504 -0.000331386 0.004577888 0.001600660 0.000000000 1.000000000 3 2 0 -78.305497377 -0.000018873 0.000344670 0.000380760 0.000000000 1.000000000 4 3 0 -78.305497718 -0.000000341 0.000059230 0.000031633 0.000000000 1.000000000 5 4 0 -78.305497727 -0.000000009 0.000019103 0.000007449 0.000000000 1.000000000 6 5 0 -78.305497727 0.000000000 0.000001614 0.000001215 0.000000000 1.000000000 7 6 0 -78.305497727 0.000000000 0.000000195 0.000000096 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3054977272 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 249.07%, TOTAL = 94.66% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.62% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.48% NSERCH= 1 ENERGY= -78.3054977 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0071396 -0.0044600 -0.0010384 2 C 6.0 0.0072646 0.0104512 0.0028276 3 H 1.0 0.0028849 -0.0059096 -0.0054473 4 H 1.0 0.0022595 -0.0014992 0.0080382 5 H 1.0 0.0017872 0.0078819 -0.0025727 6 H 1.0 -0.0036441 0.0041743 0.0052073 7 H 1.0 -0.0023446 -0.0009481 -0.0084576 8 H 1.0 -0.0010680 -0.0096906 0.0014429 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5372658 0.0002268 2 STRETCH 3 1 1.0769341 -0.0085313 3 BEND 3 1 2 110.9083283 0.0004186 4 STRETCH 4 1 1.0768127 -0.0084452 5 BEND 4 1 2 110.8952583 0.0016337 6 TORSION 4 1 2 3 119.9150947 0.0000295 7 STRETCH 5 1 1.0766887 -0.0083861 8 BEND 5 1 2 110.8837347 0.0025484 9 TORSION 5 1 2 3 -120.0261767 0.0003910 10 STRETCH 6 2 1.0784967 -0.0074393 11 BEND 6 2 1 109.3651348 -0.0024905 12 TORSION 6 2 1 3 -177.7799800 -0.0019081 13 STRETCH 7 2 1.0769685 -0.0082576 14 BEND 7 2 1 110.9097738 0.0012825 15 TORSION 7 2 1 3 64.2857040 0.0058111 16 STRETCH 8 2 1.0753153 -0.0093647 17 BEND 8 2 1 112.3730472 0.0053953 18 TORSION 8 2 1 3 -57.9923699 -0.0029003 MAXIMUM GRADIENT = 0.0093647 RMS GRADIENT = 0.0051866 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0039146461 PREDICTED ENERGY CHANGE WAS -0.0055042844 RATIO= 0.711 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.050539 RADIUS OF STEP TAKEN= 0.05054 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00009071 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.45% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7685853460 -0.0005292290 -0.0000037943 C 6.0 0.7685361063 0.0031956826 0.0008353376 H 1.0 -1.1571050619 0.7732767463 0.6563509867 H 1.0 -1.1502670507 0.1816339996 -1.0005865161 H 1.0 -1.1447999182 -0.9603616303 0.3417345166 H 1.0 1.1391804847 -0.7452172561 -0.6945933222 H 1.0 1.1518506680 -0.2514831687 0.9847517827 H 1.0 1.1617271670 0.9704023793 -0.2975584225 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9047475 1.5371262 2 STRETCH 3 1 2.0532245 1.0865196 3 BEND 3 1 2 1.9342722 110.8256330 4 STRETCH 4 1 2.0527942 1.0862919 5 BEND 4 1 2 1.9299237 110.5764812 6 TORSION 4 1 2 3 2.0927983 119.9085127 7 STRETCH 5 1 2.0524207 1.0860942 8 BEND 5 1 2 1.9266183 110.3870955 9 TORSION 5 1 2 3 -2.0960373 -120.0940919 10 STRETCH 6 2 2.0537421 1.0867935 11 BEND 6 2 1 1.9166764 109.8174710 12 TORSION 6 2 1 3 -3.0963449 -177.4074919 13 STRETCH 7 2 2.0526662 1.0862242 14 BEND 7 2 1 1.9313714 110.6594303 15 TORSION 7 2 1 3 1.1219972 64.2857040 16 STRETCH 8 2 2.0520084 1.0858761 17 BEND 8 2 1 1.9434659 111.3523928 18 TORSION 8 2 1 3 -1.0027468 -57.4531599 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5371262 H 1 1.0865196 2 110.8256330 H 1 1.0862919 2 110.5764812 3 119.9085127 0 H 1 1.0860942 2 110.3870955 3 -120.0940919 0 H 2 1.0867935 1 109.8174710 3 -177.4074919 0 H 2 1.0862242 1 110.6594303 3 64.2857040 0 H 2 1.0858761 1 111.3523928 3 -57.4531599 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5371262 * 1.0865196 * 1.0862919 * 2 C 1.5371262 * 0.0000000 2.1750447 * 2.1717485 * 3 H 1.0865196 * 2.1750447 * 0.0000000 1.7594118 * 4 H 1.0862919 * 2.1717485 * 1.7594118 * 0.0000000 5 H 1.0860942 * 2.1692187 * 1.7619980 * 1.7623875 * 6 H 2.1625414 * 1.0867935 * 3.0665619 2.4888260 * 7 H 2.1727393 * 1.0862242 * 2.5474019 * 3.0706522 8 H 2.1811358 * 1.0858761 * 2.5151112 * 2.5419916 * H H H H 1 C 1.0860942 * 2.1625414 * 2.1727393 * 2.1811358 * 2 C 2.1692187 * 1.0867935 * 1.0862242 * 1.0858761 * 3 H 1.7619980 * 3.0665619 2.5474019 * 2.5151112 * 4 H 1.7623875 * 2.4888260 * 3.0706522 2.5419916 * 5 H 0.0000000 2.5173059 * 2.4880884 * 3.0751605 6 H 2.5173059 * 0.0000000 1.7504668 * 1.7611064 * 7 H 2.4880884 * 1.7504668 * 0.0000000 1.7712767 * 8 H 3.0751605 1.7611064 * 1.7712767 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.43% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08031427E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9079 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 301.65%, TOTAL = 94.68% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306009588 -78.306009588 0.002891029 0.002050461 0.000000000 1.000000000 2 1 0 -78.306040406 -0.000030818 0.001225038 0.000358579 0.000000000 1.000000000 3 2 0 -78.306042515 -0.000002109 0.000128963 0.000132817 0.000000000 1.000000000 4 3 0 -78.306042552 -0.000000037 0.000018826 0.000012568 0.000000000 1.000000000 5 4 0 -78.306042553 -0.000000001 0.000006484 0.000002194 0.000000000 1.000000000 6 5 0 -78.306042553 0.000000000 0.000000772 0.000000558 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3060425529 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.55% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 235.46%, TOTAL = 94.76% NSERCH= 2 ENERGY= -78.3060426 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001708 -0.0021334 -0.0003679 2 C 6.0 0.0000759 0.0059784 0.0016514 3 H 1.0 0.0001644 0.0007117 -0.0001007 4 H 1.0 0.0003470 0.0002597 -0.0003678 5 H 1.0 0.0006386 -0.0003429 0.0003878 6 H 1.0 -0.0008441 -0.0013145 0.0004898 7 H 1.0 -0.0002998 -0.0030634 -0.0004410 8 H 1.0 0.0000888 -0.0000955 -0.0012516 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5371262 -0.0009753 2 STRETCH 3 1 1.0865196 0.0003872 3 BEND 3 1 2 110.8256330 -0.0006672 4 STRETCH 4 1 1.0862919 0.0002604 5 BEND 4 1 2 110.5764812 -0.0009625 6 TORSION 4 1 2 3 119.9085127 -0.0003621 7 STRETCH 5 1 1.0860942 0.0002039 8 BEND 5 1 2 110.3870955 -0.0015524 9 TORSION 5 1 2 3 -120.0940919 0.0004795 10 STRETCH 6 2 1.0867935 0.0003040 11 BEND 6 2 1 109.8174710 -0.0020740 12 TORSION 6 2 1 3 -177.4074919 -0.0024195 13 STRETCH 7 2 1.0862242 0.0002130 14 BEND 7 2 1 110.6594303 -0.0008394 15 TORSION 7 2 1 3 64.2857040 0.0059063 16 STRETCH 8 2 1.0858761 0.0002910 17 BEND 8 2 1 111.3523928 -0.0000398 18 TORSION 8 2 1 3 -57.4531599 -0.0023394 MAXIMUM GRADIENT = 0.0024195 RMS GRADIENT = 0.0011033 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005448257 PREDICTED ENERGY CHANGE WAS -0.0005481080 RATIO= 0.994 NR STEP HAS LENGTH = 0.020285 RADIUS OF STEP TAKEN= 0.02029 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003603 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000017 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.74% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7692688610 -0.0002088617 0.0002758580 C 6.0 0.7692801123 0.0020051637 0.0004660538 H 1.0 -1.1597072660 0.7756479676 0.6533971292 H 1.0 -1.1551197939 0.1770833196 -1.0000095598 H 1.0 -1.1526145792 -0.9573839564 0.3430527118 H 1.0 1.1491771188 -0.7393255977 -0.6978731772 H 1.0 1.1562715730 -0.2492707193 0.9843110117 H 1.0 1.1618589799 0.9718608036 -0.2917118637 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9074392 1.5385506 2 STRETCH 3 1 2.0536058 1.0867214 3 BEND 3 1 2 1.9371131 110.9884041 4 STRETCH 4 1 2.0535371 1.0866850 5 BEND 4 1 2 1.9336571 110.7903914 6 TORSION 4 1 2 3 2.0942285 119.9904550 7 STRETCH 5 1 2.0533195 1.0865699 8 BEND 5 1 2 1.9326750 110.7341210 9 TORSION 5 1 2 3 -2.0980830 -120.2113001 10 STRETCH 6 2 2.0541338 1.0870008 11 BEND 6 2 1 1.9266917 110.3913055 12 TORSION 6 2 1 3 -3.0857798 -176.8021593 13 STRETCH 7 2 2.0535097 1.0866705 14 BEND 7 2 1 1.9346782 110.8488978 15 TORSION 7 2 1 3 1.1219972 64.2857040 16 STRETCH 8 2 2.0528603 1.0863269 17 BEND 8 2 1 1.9418880 111.2619871 18 TORSION 8 2 1 3 -0.9922171 -56.8498519 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5385506 H 1 1.0867214 2 110.9884041 H 1 1.0866850 2 110.7903914 3 119.9904550 0 H 1 1.0865699 2 110.7341210 3 -120.2113001 0 H 2 1.0870008 1 110.3913055 3 -176.8021593 0 H 2 1.0866705 1 110.8488978 3 64.2857040 0 H 2 1.0863269 1 111.2619871 3 -56.8498519 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5385506 * 1.0867214 * 1.0866850 * 2 C 1.5385506 * 0.0000000 2.1784936 * 2.1759869 * 3 H 1.0867214 * 2.1784936 * 0.0000000 1.7584238 * 4 H 1.0866850 * 2.1759869 * 1.7584238 * 0.0000000 5 H 1.0865699 * 2.1751948 * 1.7606146 * 1.7580781 * 6 H 2.1712072 * 1.0870008 * 3.0744143 2.4981745 * 7 H 2.1767092 * 1.0866705 * 2.5541575 * 3.0760097 8 H 2.1816120 * 1.0863269 * 2.5142395 * 2.5498524 * H H H H 1 C 1.0865699 * 2.1712072 * 2.1767092 * 2.1816120 * 2 C 2.1751948 * 1.0870008 * 1.0866705 * 1.0863269 * 3 H 1.7606146 * 3.0744143 2.5541575 * 2.5142395 * 4 H 1.7580781 * 2.4981745 * 3.0760097 2.5498524 * 5 H 0.0000000 2.5356106 * 2.4987180 * 3.0792368 6 H 2.5356106 * 0.0000000 1.7521266 * 1.7587742 * 7 H 2.4987180 * 1.7521266 * 0.0000000 1.7661902 * 8 H 3.0792368 1.7587742 * 1.7661902 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.72% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07863357E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9047 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.61% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306081637 -78.306081637 0.001806176 0.000763859 0.000000000 1.000000000 2 1 0 -78.306092535 -0.000010898 0.000805263 0.000252162 0.000000000 1.000000000 3 2 0 -78.306093691 -0.000001155 0.000034224 0.000018324 0.000000000 1.000000000 4 3 0 -78.306093694 -0.000000004 0.000013196 0.000004643 0.000000000 1.000000000 5 4 0 -78.306093695 0.000000000 0.000000597 0.000000482 0.000000000 1.000000000 6 5 0 -78.306093695 0.000000000 0.000000165 0.000000072 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3060936946 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.49% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 248.94%, TOTAL = 94.70% NSERCH= 3 ENERGY= -78.3060937 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0006146 -0.0008903 0.0003639 2 C 6.0 -0.0005826 0.0038799 0.0009579 3 H 1.0 -0.0005769 0.0006150 -0.0001447 4 H 1.0 -0.0005700 -0.0002221 -0.0003475 5 H 1.0 -0.0004597 -0.0003674 -0.0000059 6 H 1.0 0.0003752 -0.0008097 0.0002039 7 H 1.0 0.0005101 -0.0021951 -0.0001823 8 H 1.0 0.0006892 -0.0000104 -0.0008453 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5385506 0.0009932 2 STRETCH 3 1 1.0867214 0.0005594 3 BEND 3 1 2 110.9884041 0.0008262 4 STRETCH 4 1 1.0866850 0.0004861 5 BEND 4 1 2 110.7903914 0.0008738 6 TORSION 4 1 2 3 119.9904550 0.0005350 7 STRETCH 5 1 1.0865699 0.0004840 8 BEND 5 1 2 110.7341210 0.0006343 9 TORSION 5 1 2 3 -120.2113001 -0.0002482 10 STRETCH 6 2 1.0870008 0.0005523 11 BEND 6 2 1 110.3913055 0.0003980 12 TORSION 6 2 1 3 -176.8021593 -0.0013551 13 STRETCH 7 2 1.0866705 0.0005242 14 BEND 7 2 1 110.8488978 0.0007040 15 TORSION 7 2 1 3 64.2857040 0.0041690 16 STRETCH 8 2 1.0863269 0.0004671 17 BEND 8 2 1 111.2619871 0.0011447 18 TORSION 8 2 1 3 -56.8498519 -0.0015548 MAXIMUM GRADIENT = 0.0015548 RMS GRADIENT = 0.0007811 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000511417 PREDICTED ENERGY CHANGE WAS -0.0000458117 RATIO= 1.116 GDIIS STEP HAS LENGTH = 0.021749 RADIUS OF STEP TAKEN= 0.02175 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003580 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000013 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.68% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7689079760 -0.0001093731 0.0004108070 C 6.0 0.7689235641 0.0005940984 0.0000060350 H 1.0 -1.1554932745 0.7794992730 0.6500916305 H 1.0 -1.1523460693 0.1743559864 -1.0007448718 H 1.0 -1.1530033717 -0.9548577875 0.3476313358 H 1.0 1.1518620101 -0.7335709789 -0.7030096307 H 1.0 1.1540722441 -0.2463326754 0.9850614103 H 1.0 1.1547228559 0.9751347187 -0.2839930704 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9060808 1.5378318 2 STRETCH 3 1 2.0521791 1.0859664 3 BEND 3 1 2 1.9345789 110.8432038 4 STRETCH 4 1 2.0525728 1.0861748 5 BEND 4 1 2 1.9312522 110.6525978 6 TORSION 4 1 2 3 2.0926670 119.9009886 7 STRETCH 5 1 2.0524513 1.0861104 8 BEND 5 1 2 1.9327791 110.7400875 9 TORSION 5 1 2 3 -2.0982647 -120.2217136 10 STRETCH 6 2 2.0526560 1.0862188 11 BEND 6 2 1 1.9309347 110.6344111 12 TORSION 6 2 1 3 -3.0726108 -176.0476332 13 STRETCH 7 2 2.0524604 1.0861153 14 BEND 7 2 1 1.9329280 110.7486168 15 TORSION 7 2 1 3 1.1219972 64.2857040 16 STRETCH 8 2 2.0520947 1.0859217 17 BEND 8 2 1 1.9345159 110.8395939 18 TORSION 8 2 1 3 -0.9780729 -56.0394491 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5378318 H 1 1.0859664 2 110.8432038 H 1 1.0861748 2 110.6525978 3 119.9009886 0 H 1 1.0861104 2 110.7400875 3 -120.2217136 0 H 2 1.0862188 1 110.6344111 3 -176.0476332 0 H 2 1.0861153 1 110.7486168 3 64.2857040 0 H 2 1.0859217 1 110.8395939 3 -56.0394491 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5378318 * 1.0859664 * 1.0861748 * 2 C 1.5378318 * 0.0000000 2.1754734 * 2.1732401 * 3 H 1.0859664 * 2.1754734 * 0.0000000 1.7582575 * 4 H 1.0861748 * 2.1732401 * 1.7582575 * 0.0000000 5 H 1.0861104 * 2.1742895 * 1.7605348 * 1.7587617 * 6 H 2.1730448 * 1.0862188 * 3.0731341 2.4944644 * 7 H 2.1744001 * 1.0861153 * 2.5492408 * 3.0724536 8 H 2.1753947 * 1.0859217 * 2.4995772 * 2.5451025 * H H H H 1 C 1.0861104 * 2.1730448 * 2.1744001 * 2.1753947 * 2 C 2.1742895 * 1.0862188 * 1.0861153 * 1.0859217 * 3 H 1.7605348 * 3.0731341 2.5492408 * 2.4995772 * 4 H 1.7587617 * 2.4944644 * 3.0724536 2.5451025 * 5 H 0.0000000 2.5426794 * 2.4961817 * 3.0739910 6 H 2.5426794 * 0.0000000 1.7569832 * 1.7593346 * 7 H 2.4961817 * 1.7569832 * 0.0000000 1.7613865 * 8 H 3.0739910 1.7593346 * 1.7613865 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.66% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07988863E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9018 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.55% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306109606 -78.306109606 0.002196344 0.000949330 0.000000000 1.000000000 2 1 0 -78.306123150 -0.000013544 0.000976967 0.000314146 0.000000000 1.000000000 3 2 0 -78.306124644 -0.000001493 0.000040492 0.000015565 0.000000000 1.000000000 4 3 0 -78.306124647 -0.000000003 0.000014406 0.000003415 0.000000000 1.000000000 5 4 0 -78.306124647 0.000000000 0.000000532 0.000000355 0.000000000 1.000000000 6 5 0 -78.306124647 0.000000000 0.000000185 0.000000089 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061246469 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 368.83%, TOTAL = 94.81% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.78% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.65% NSERCH= 4 ENERGY= -78.3061246 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000629 -0.0001816 0.0007357 2 C 6.0 -0.0000245 0.0011846 0.0000212 3 H 1.0 -0.0000998 0.0002838 -0.0004893 4 H 1.0 -0.0000016 -0.0001939 -0.0001047 5 H 1.0 -0.0000302 -0.0000935 0.0000211 6 H 1.0 0.0000667 -0.0001066 0.0000045 7 H 1.0 0.0000222 -0.0008532 -0.0001627 8 H 1.0 0.0000043 -0.0000397 -0.0000257 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5378318 0.0000688 2 STRETCH 3 1 1.0859664 -0.0000535 3 BEND 3 1 2 110.8432038 0.0002603 4 STRETCH 4 1 1.0861748 0.0000659 5 BEND 4 1 2 110.6525978 -0.0000474 6 TORSION 4 1 2 3 119.9009886 0.0004015 7 STRETCH 5 1 1.0861104 0.0000996 8 BEND 5 1 2 110.7400875 -0.0000111 9 TORSION 5 1 2 3 -120.2217136 -0.0000232 10 STRETCH 6 2 1.0862188 0.0000926 11 BEND 6 2 1 110.6344111 0.0000746 12 TORSION 6 2 1 3 -176.0476332 -0.0001479 13 STRETCH 7 2 1.0861153 0.0000543 14 BEND 7 2 1 110.7486168 0.0000058 15 TORSION 7 2 1 3 64.2857040 0.0016644 16 STRETCH 8 2 1.0859217 -0.0000273 17 BEND 8 2 1 110.8395939 0.0000308 18 TORSION 8 2 1 3 -56.0394491 -0.0000687 MAXIMUM GRADIENT = 0.0004015 RMS GRADIENT = 0.0001289 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000309523 PREDICTED ENERGY CHANGE WAS -0.0000287497 RATIO= 1.077 GDIIS STEP HAS LENGTH = 0.002883 RADIUS OF STEP TAKEN= 0.00288 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000055 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.63% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7688960839 -0.0002850978 0.0003260521 C 6.0 0.7688847177 0.0004974357 0.0000366740 H 1.0 -1.1544070809 0.7801883992 0.6497767184 H 1.0 -1.1525915473 0.1751147080 -1.0004678994 H 1.0 -1.1532464824 -0.9545635921 0.3481002647 H 1.0 1.1520767786 -0.7329739343 -0.7033251157 H 1.0 1.1540342431 -0.2456865990 0.9851997680 H 1.0 1.1542694247 0.9753928250 -0.2836025841 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9059850 1.5377810 2 STRETCH 3 1 2.0523711 1.0860680 3 BEND 3 1 2 1.9333971 110.7754914 4 STRETCH 4 1 2.0523990 1.0860828 5 BEND 4 1 2 1.9316020 110.6726439 6 TORSION 4 1 2 3 2.0909665 119.8035557 7 STRETCH 5 1 2.0521761 1.0859648 8 BEND 5 1 2 1.9331036 110.7586771 9 TORSION 5 1 2 3 -2.0982702 -120.2220245 10 STRETCH 6 2 2.0523628 1.0860636 11 BEND 6 2 1 1.9311494 110.6467120 12 TORSION 6 2 1 3 -3.0711766 -175.9654554 13 STRETCH 7 2 2.0523270 1.0860447 14 BEND 7 2 1 1.9330141 110.7535490 15 TORSION 7 2 1 3 1.1219972 64.2857040 16 STRETCH 8 2 2.0522405 1.0859989 17 BEND 8 2 1 1.9341089 110.8162744 18 TORSION 8 2 1 3 -0.9769583 -55.9755897 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5377810 H 1 1.0860680 2 110.7754914 H 1 1.0860828 2 110.6726439 3 119.8035557 0 H 1 1.0859648 2 110.7586771 3 -120.2220245 0 H 2 1.0860636 1 110.6467120 3 -175.9654554 0 H 2 1.0860447 1 110.7535490 3 64.2857040 0 H 2 1.0859989 1 110.8162744 3 -55.9755897 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5377810 * 1.0860680 * 1.0860828 * 2 C 1.5377810 * 0.0000000 2.1746566 * 2.1733779 * 3 H 1.0860680 * 2.1746566 * 0.0000000 1.7576760 * 4 H 1.0860828 * 2.1733779 * 1.7576760 * 0.0000000 5 H 1.0859648 * 2.1743685 * 1.7607880 * 1.7592071 * 6 H 2.1730381 * 1.0860636 * 3.0725254 2.4948777 * 7 H 2.1743641 * 1.0860447 * 2.5482993 * 3.0725352 8 H 2.1751157 * 1.0859989 * 2.4978569 * 2.5447885 * H H H H 1 C 1.0859648 * 2.1730381 * 2.1743641 * 2.1751157 * 2 C 2.1743685 * 1.0860636 * 1.0860447 * 1.0859989 * 3 H 1.7607880 * 3.0725254 2.5482993 * 2.4978569 * 4 H 1.7592071 * 2.4948777 * 3.0725352 2.5447885 * 5 H 0.0000000 2.5434450 * 2.4963867 * 3.0738266 6 H 2.5434450 * 0.0000000 1.7574325 * 1.7591728 * 7 H 2.4963867 * 1.7574325 * 0.0000000 1.7609357 * 8 H 3.0738266 1.7591728 * 1.7609357 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.61% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07998360E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9008 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.50% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306125229 -78.306125229 0.000273996 0.000109486 0.000000000 1.000000000 2 1 0 -78.306125408 -0.000000178 0.000129150 0.000038709 0.000000000 1.000000000 3 2 0 -78.306125427 -0.000000019 0.000004550 0.000003049 0.000000000 1.000000000 4 3 0 -78.306125427 0.000000000 0.000001793 0.000000723 0.000000000 1.000000000 5 4 0 -78.306125427 0.000000000 0.000000111 0.000000038 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061254268 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 398.04%, TOTAL = 94.77% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.73% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.60% NSERCH= 5 ENERGY= -78.3061254 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000104 -0.0006313 0.0005354 2 C 6.0 -0.0000159 0.0008792 0.0000970 3 H 1.0 -0.0000385 0.0004387 -0.0005126 4 H 1.0 -0.0000077 -0.0000486 0.0000073 5 H 1.0 0.0000499 0.0000034 0.0000378 6 H 1.0 -0.0000196 0.0000387 0.0000086 7 H 1.0 0.0000081 -0.0007026 -0.0001797 8 H 1.0 0.0000341 0.0000224 0.0000061 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5377810 0.0000068 2 STRETCH 3 1 1.0860680 0.0000224 3 BEND 3 1 2 110.7754914 0.0000663 4 STRETCH 4 1 1.0860828 -0.0000119 5 BEND 4 1 2 110.6726439 0.0000262 6 TORSION 4 1 2 3 119.8035557 0.0000896 7 STRETCH 5 1 1.0859648 -0.0000086 8 BEND 5 1 2 110.7586771 -0.0001028 9 TORSION 5 1 2 3 -120.2220245 0.0000705 10 STRETCH 6 2 1.0860636 -0.0000386 11 BEND 6 2 1 110.6467120 -0.0000131 12 TORSION 6 2 1 3 -175.9654554 0.0000395 13 STRETCH 7 2 1.0860447 -0.0000009 14 BEND 7 2 1 110.7535490 0.0000178 15 TORSION 7 2 1 3 64.2857040 0.0013918 16 STRETCH 8 2 1.0859989 0.0000306 17 BEND 8 2 1 110.8162744 0.0000510 18 TORSION 8 2 1 3 -55.9755897 0.0000233 MAXIMUM GRADIENT = 0.0001028 RMS GRADIENT = 0.0000453 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000007800 PREDICTED ENERGY CHANGE WAS -0.0000006952 RATIO= 1.122 GDIIS STEP HAS LENGTH = 0.001109 RADIUS OF STEP TAKEN= 0.00111 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000011 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.58% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7688779687 -0.0003611104 0.0003423391 C 6.0 0.7688861341 0.0005096779 0.0000327585 H 1.0 -1.1539194038 0.7803234256 0.6497653957 H 1.0 -1.1525142020 0.1754763956 -1.0004063004 H 1.0 -1.1537637403 -0.9544998643 0.3478939961 H 1.0 1.1522434622 -0.7330473343 -0.7032260316 H 1.0 1.1539835966 -0.2454883753 0.9852524104 H 1.0 1.1538730630 0.9754668616 -0.2837456244 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9059535 1.5377644 2 STRETCH 3 1 2.0523118 1.0860366 3 BEND 3 1 2 1.9329098 110.7475733 4 STRETCH 4 1 2.0524143 1.0860909 5 BEND 4 1 2 1.9315178 110.6678198 6 TORSION 4 1 2 3 2.0903428 119.7678207 7 STRETCH 5 1 2.0521677 1.0859604 8 BEND 5 1 2 1.9336907 110.7923174 9 TORSION 5 1 2 3 -2.0985975 -120.2407809 10 STRETCH 6 2 2.0524563 1.0861131 11 BEND 6 2 1 1.9312625 110.6531887 12 TORSION 6 2 1 3 -3.0711554 -175.9642408 13 STRETCH 7 2 2.0523094 1.0860354 14 BEND 7 2 1 1.9329395 110.7492747 15 TORSION 7 2 1 3 1.1219972 64.2857040 16 STRETCH 8 2 2.0521474 1.0859496 17 BEND 8 2 1 1.9337931 110.7981827 18 TORSION 8 2 1 3 -0.9769029 -55.9724154 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5377644 H 1 1.0860366 2 110.7475733 H 1 1.0860909 2 110.6678198 3 119.7678207 0 H 1 1.0859604 2 110.7923174 3 -120.2407809 0 H 2 1.0861131 1 110.6531887 3 -175.9642408 0 H 2 1.0860354 1 110.7492747 3 64.2857040 0 H 2 1.0859496 1 110.7981827 3 -55.9724154 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5377644 * 1.0860366 * 1.0860909 * 2 C 1.5377644 * 0.0000000 2.1742684 * 2.1733087 * 3 H 1.0860366 * 2.1742684 * 0.0000000 1.7575291 * 4 H 1.0860909 * 2.1733087 * 1.7575291 * 0.0000000 5 H 1.0859604 * 2.1747720 * 1.7608913 * 1.7591935 * 6 H 2.1731418 * 1.0861131 * 3.0723385 2.4951231 * 7 H 2.1742888 * 1.0860354 * 2.5477947 * 3.0724557 8 H 2.1748374 * 1.0859496 * 2.4970843 * 2.5442110 * H H H H 1 C 1.0859604 * 2.1731418 * 2.1742888 * 2.1748374 * 2 C 2.1747720 * 1.0861131 * 1.0860354 * 1.0859496 * 3 H 1.7608913 * 3.0723385 2.5477947 * 2.4970843 * 4 H 1.7591935 * 2.4951231 * 3.0724557 2.5442110 * 5 H 0.0000000 2.5439268 * 2.4969223 * 3.0739108 6 H 2.5439268 * 0.0000000 1.7574630 * 1.7592576 * 7 H 2.4969223 * 1.7574630 * 0.0000000 1.7609905 * 8 H 3.0739108 1.7592576 * 1.7609905 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.56% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08000446E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9007 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 189.61%, TOTAL = 94.74% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306125486 -78.306125486 0.000135421 0.000075596 0.000000000 1.000000000 2 1 0 -78.306125535 -0.000000049 0.000066606 0.000025199 0.000000000 1.000000000 3 2 0 -78.306125540 -0.000000006 0.000002238 0.000001292 0.000000000 1.000000000 4 3 0 -78.306125540 0.000000000 0.000000802 0.000000265 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3061255404 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.65% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.62% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 96.92%, TOTAL = 94.63% NSERCH= 6 ENERGY= -78.3061255 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000025 -0.0007184 0.0005950 2 C 6.0 0.0000156 0.0010058 0.0001157 3 H 1.0 0.0000172 0.0004505 -0.0005481 4 H 1.0 -0.0000101 -0.0000299 0.0000083 5 H 1.0 0.0000051 0.0000081 0.0000157 6 H 1.0 -0.0000081 -0.0000010 -0.0000144 7 H 1.0 -0.0000110 -0.0007121 -0.0001834 8 H 1.0 -0.0000112 -0.0000030 0.0000113 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5377644 -0.0000145 2 STRETCH 3 1 1.0860366 -0.0000100 3 BEND 3 1 2 110.7475733 -0.0000308 4 STRETCH 4 1 1.0860909 -0.0000089 5 BEND 4 1 2 110.6678198 0.0000292 6 TORSION 4 1 2 3 119.7678207 0.0000538 7 STRETCH 5 1 1.0859604 -0.0000039 8 BEND 5 1 2 110.7923174 -0.0000081 9 TORSION 5 1 2 3 -120.2407809 0.0000335 10 STRETCH 6 2 1.0861131 0.0000071 11 BEND 6 2 1 110.6531887 -0.0000233 12 TORSION 6 2 1 3 -175.9642408 0.0000186 13 STRETCH 7 2 1.0860354 -0.0000090 14 BEND 7 2 1 110.7492747 -0.0000179 15 TORSION 7 2 1 3 64.2857040 0.0014112 16 STRETCH 8 2 1.0859496 -0.0000096 17 BEND 8 2 1 110.7981827 -0.0000171 18 TORSION 8 2 1 3 -55.9724154 0.0000192 MAXIMUM GRADIENT = 0.0000538 RMS GRADIENT = 0.0000216 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7688779687 -0.0003611104 0.0003423391 C 6.0 0.7688861341 0.0005096779 0.0000327585 H 1.0 -1.1539194038 0.7803234256 0.6497653957 H 1.0 -1.1525142020 0.1754763956 -1.0004063004 H 1.0 -1.1537637403 -0.9544998643 0.3478939961 H 1.0 1.1522434622 -0.7330473343 -0.7032260316 H 1.0 1.1539835966 -0.2454883753 0.9852524104 H 1.0 1.1538730630 0.9754668616 -0.2837456244 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9059535 1.5377644 2 STRETCH 3 1 2.0523118 1.0860366 3 BEND 3 1 2 1.9329098 110.7475733 4 STRETCH 4 1 2.0524143 1.0860909 5 BEND 4 1 2 1.9315178 110.6678198 6 TORSION 4 1 2 3 2.0903428 119.7678207 7 STRETCH 5 1 2.0521677 1.0859604 8 BEND 5 1 2 1.9336907 110.7923174 9 TORSION 5 1 2 3 -2.0985975 -120.2407809 10 STRETCH 6 2 2.0524563 1.0861131 11 BEND 6 2 1 1.9312625 110.6531887 12 TORSION 6 2 1 3 -3.0711554 -175.9642408 13 STRETCH 7 2 2.0523094 1.0860354 14 BEND 7 2 1 1.9329395 110.7492747 15 TORSION 7 2 1 3 1.1219972 64.2857040 16 STRETCH 8 2 2.0521474 1.0859496 17 BEND 8 2 1 1.9337931 110.7981827 18 TORSION 8 2 1 3 -0.9769029 -55.9724154 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5377644 H 1 1.0860366 2 110.7475733 H 1 1.0860909 2 110.6678198 3 119.7678207 0 H 1 1.0859604 2 110.7923174 3 -120.2407809 0 H 2 1.0861131 1 110.6531887 3 -175.9642408 0 H 2 1.0860354 1 110.7492747 3 64.2857040 0 H 2 1.0859496 1 110.7981827 3 -55.9724154 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5377644 * 1.0860366 * 1.0860909 * 2 C 1.5377644 * 0.0000000 2.1742684 * 2.1733087 * 3 H 1.0860366 * 2.1742684 * 0.0000000 1.7575291 * 4 H 1.0860909 * 2.1733087 * 1.7575291 * 0.0000000 5 H 1.0859604 * 2.1747720 * 1.7608913 * 1.7591935 * 6 H 2.1731418 * 1.0861131 * 3.0723385 2.4951231 * 7 H 2.1742888 * 1.0860354 * 2.5477947 * 3.0724557 8 H 2.1748374 * 1.0859496 * 2.4970843 * 2.5442110 * H H H H 1 C 1.0859604 * 2.1731418 * 2.1742888 * 2.1748374 * 2 C 2.1747720 * 1.0861131 * 1.0860354 * 1.0859496 * 3 H 1.7608913 * 3.0723385 2.5477947 * 2.4970843 * 4 H 1.7591935 * 2.4951231 * 3.0724557 2.5442110 * 5 H 0.0000000 2.5439268 * 2.4969223 * 3.0739108 6 H 2.5439268 * 0.0000000 1.7574630 * 1.7592576 * 7 H 2.4969223 * 1.7574630 * 0.0000000 1.7609905 * 8 H 3.0739108 1.7592576 * 1.7609905 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2731356181 ELECTRONIC ENERGY = -120.5792611586 TOTAL ENERGY = -78.3061255404 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0355 -11.0352 -0.9810 -0.8121 -0.5723 A A A A A 1 C 1 S -0.696522 -0.706270 -0.165545 0.145589 0.000140 2 C 1 S -0.030567 -0.022978 0.454670 -0.437654 -0.000470 3 C 1 X -0.002701 0.003280 0.058585 0.148231 0.000080 4 C 1 Y -0.000009 -0.000006 0.000139 -0.000199 0.380896 5 C 1 Z 0.000011 0.000010 -0.000221 0.000252 -0.125049 6 C 2 S 0.705565 -0.697236 -0.165544 -0.145590 -0.000151 7 C 2 S 0.030860 -0.022582 0.454671 0.437657 0.000513 8 C 2 X -0.002658 -0.003314 -0.058590 0.148215 0.000142 9 C 2 Y -0.000015 0.000011 -0.000263 -0.000331 0.380440 10 C 2 Z -0.000004 0.000005 -0.000096 -0.000095 -0.126753 11 H 3 S 0.004976 0.004954 0.111670 -0.169117 0.165734 12 H 4 S 0.004978 0.004955 0.111740 -0.169074 0.147030 13 H 5 S 0.004976 0.004951 0.111695 -0.169056 -0.312758 14 H 6 S -0.005041 0.004890 0.111742 0.169056 -0.145301 15 H 7 S -0.005039 0.004889 0.111673 0.169120 -0.167464 16 H 8 S -0.005040 0.004887 0.111692 0.169063 0.312782 6 7 8 9 10 -0.5717 -0.4716 -0.4607 -0.4599 0.6548 A A A A A 1 C 1 S -0.000111 -0.021600 -0.000286 0.000006 -0.000189 2 C 1 S 0.000414 0.091090 0.001187 0.000015 0.001310 3 C 1 X -0.000257 0.540712 0.004383 0.001000 -0.002395 4 C 1 Y 0.126194 0.003344 -0.385348 -0.127763 0.207060 5 C 1 Z 0.380866 -0.000178 0.128971 -0.385865 0.689095 6 C 2 S -0.000114 -0.021592 -0.000288 -0.000075 -0.000415 7 C 2 S 0.000422 0.091060 0.001188 0.000275 0.002618 8 C 2 X 0.000299 -0.540718 -0.004352 -0.000440 0.000577 9 C 2 Y 0.125762 -0.003043 0.385035 0.130837 0.238254 10 C 2 Z 0.380939 0.000874 -0.129498 0.384929 0.679192 11 H 3 S 0.266166 -0.142150 -0.204950 -0.332112 -0.603735 12 H 4 S -0.275963 -0.143070 -0.187111 0.343104 0.639895 13 H 5 S 0.009848 -0.147385 0.388436 -0.011385 -0.039064 14 H 6 S -0.276862 -0.142184 -0.181930 -0.346284 0.639098 15 H 7 S 0.265051 -0.143014 -0.209860 0.328668 -0.605107 16 H 8 S 0.011827 -0.147420 0.388130 0.016810 -0.036755 11 12 13 14 15 0.6557 0.6870 0.7369 0.7814 0.7887 A A A A A 1 C 1 S 0.001720 -0.092969 0.149587 0.180564 0.010218 2 C 1 S -0.010112 0.533802 -0.968661 -1.150710 -0.065150 3 C 1 X -0.009954 0.987105 0.441030 0.178276 0.006810 4 C 1 Y 0.689148 0.008910 0.006017 -0.019012 0.260939 5 C 1 Z -0.210543 0.000641 0.000303 -0.042802 0.810499 6 C 2 S -0.001732 0.092893 0.149714 -0.180494 -0.010201 7 C 2 S 0.010199 -0.533313 -0.969443 1.150249 0.065021 8 C 2 X -0.009831 0.987329 -0.440587 0.178043 0.006633 9 C 2 Y 0.680813 0.006918 -0.004460 0.013211 -0.282580 10 C 2 Z -0.235336 -0.004339 0.003996 0.044380 -0.802888 11 H 3 S -0.388604 0.069159 0.518217 0.575833 -0.550287 12 H 4 S -0.327788 0.073928 0.520833 0.509487 0.640138 13 H 5 S 0.719609 0.083474 0.527321 0.539616 -0.000169 14 H 6 S 0.329660 -0.072973 0.521157 -0.508067 -0.645249 15 H 7 S 0.386550 -0.070801 0.518331 -0.573857 0.543555 16 H 8 S -0.719522 -0.083562 0.527491 -0.542265 0.012177 16 0.7904 A 1 C 1 S 0.000791 2 C 1 S -0.005171 3 C 1 X 0.003059 4 C 1 Y -0.813381 5 C 1 Z 0.258426 6 C 2 S 0.001408 7 C 2 S -0.009094 8 C 2 X -0.003222 9 C 2 Y 0.804247 10 C 2 Z -0.286685 11 H 3 S 0.376173 12 H 4 S 0.318491 13 H 5 S -0.685272 14 H 6 S 0.309545 15 H 7 S 0.388251 16 H 8 S -0.683182 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.3584097264 TWO ELECTRON ENERGY = 67.7791485679 NUCLEAR REPULSION ENERGY = 42.2731356181 ------------------ TOTAL ENERGY = -78.3061255404 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7791485679 NUCLEUS-ELECTRON POTENTIAL ENERGY = -266.0311140674 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2731356181 ------------------ TOTAL POTENTIAL ENERGY = -155.9788298814 TOTAL KINETIC ENERGY = 77.6727043410 VIRIAL RATIO (V/T) = 2.0081550038 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.988460 1.014513 0.721581 0.577779 0.561082 2 1.014290 0.988683 0.721582 0.577767 0.561348 3 -0.000452 -0.000539 0.092754 0.140817 0.082129 4 -0.000452 -0.000539 0.092904 0.140752 0.064494 5 -0.000452 -0.000539 0.092760 0.140667 0.292032 6 -0.000465 -0.000526 0.092911 0.140722 0.062988 7 -0.000465 -0.000526 0.092757 0.140820 0.083853 8 -0.000465 -0.000526 0.092751 0.140676 0.292074 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.561588 0.835529 0.457228 0.457015 2 0.561412 0.835539 0.456923 0.457225 3 0.211140 0.053316 0.100090 0.262508 4 0.227146 0.053990 0.083553 0.279986 5 0.000293 0.057156 0.359415 0.000303 6 0.228632 0.053349 0.078996 0.285235 7 0.209368 0.053940 0.104944 0.257065 8 0.000422 0.057180 0.358852 0.000663 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18131 1.01068 3 C 1 X 0.96457 1.00098 4 C 1 Y 1.01826 1.04311 5 C 1 Z 1.01863 1.04356 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18131 1.01068 8 C 2 X 0.96457 1.00098 9 C 2 Y 1.01835 1.04323 10 C 2 Z 1.01853 1.04345 11 H 3 S 0.94176 0.97213 12 H 4 S 0.94183 0.97219 13 H 5 S 0.94164 0.97203 14 H 6 S 0.94184 0.97219 15 H 7 S 0.94176 0.97213 16 H 8 S 0.94163 0.97202 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7190903 2 0.3623831 4.7190810 3 0.3848857 -0.0204730 0.6238829 4 0.3848132 -0.0205007 -0.0221578 0.6241882 5 0.3850166 -0.0204370 -0.0219570 -0.0220531 0.6235081 6 -0.0205099 0.3848026 0.0018355 -0.0025472 -0.0017459 7 -0.0204700 0.3848901 -0.0017332 0.0018349 -0.0025215 8 -0.0204348 0.3850241 -0.0025201 -0.0017443 0.0018252 6 7 8 6 0.6242169 7 -0.0221611 0.6238692 8 -0.0220489 -0.0219527 0.6234779 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.174774 -0.174774 6.083660 -0.083660 2 C 6.174770 -0.174770 6.083656 -0.083656 3 H 0.941763 0.058237 0.972133 0.027867 4 H 0.941833 0.058167 0.972187 0.027813 5 H 0.941635 0.058365 0.972025 0.027975 6 H 0.941842 0.058158 0.972193 0.027807 7 H 0.941756 0.058244 0.972127 0.027873 8 H 0.941626 0.058374 0.972018 0.027982 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.538 1.009 1 3 1.086 0.984 1 4 1.086 0.984 1 5 1.086 0.984 2 6 1.086 0.984 2 7 1.086 0.984 2 8 1.086 0.984 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.968 3.968 0.000 2 C 3.968 3.968 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000006 -0.000419 -0.001056 0.001137 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.57% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.57% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3061255404 2.532668274E-06-7.183816655E-04 5.949683582E-04 1.557794941E-05 1.005824953E-03 1.157135976E-04 1.720049972E-05 4.505216860E-04-5.481316533E-04-1.012009568E-05 -2.991767608E-05 8.322983775E-06 5.058339808E-06 8.096660168E-06 1.565128515E-05 -8.103346701E-06-1.012731496E-06-1.438298731E-05-1.095349415E-05-7.121030379E-04 -1.834356375E-04-1.119251969E-05-3.028187924E-06 1.129405334E-05 5.788096743E-06-4.189950536E-04-1.056430172E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.55% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 4.27896 COORD 2= 0.00000 HAS ENERGY VALUE -78.3061255404 C -0.7688779687 -0.0003611104 0.0003423391 C 0.7688861341 0.0005096779 0.0000327585 H -1.1539194038 0.7803234256 0.6497653957 H -1.1525142020 0.1754763956 -1.0004063004 H -1.1537637403 -0.9544998643 0.3478939961 H 1.1522434622 -0.7330473343 -0.7032260316 H 1.1539835966 -0.2454883753 0.9852524104 H 1.1538730630 0.9754668616 -0.2837456244 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00243603 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000275 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.1754256 67.3469280 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7658325416 -0.0002165426 -0.0000508796 C 6.0 0.7657776473 0.0088944800 0.0022392840 H 1.0 -1.1706313031 0.7867296892 0.6772319097 H 1.0 -1.1645748829 0.1899296811 -1.0231685419 H 1.0 -1.1597572591 -0.9842611695 0.3438643700 H 1.0 1.1705776838 -0.7783548226 -0.6746904405 H 1.0 1.1653370133 -0.3103091248 0.9923817808 H 1.0 1.1597023648 0.9929391069 -0.3416759656 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.1754256 67.3469280 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 67.3469280 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 786.71%, TOTAL = 94.86% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04874491E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.73% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.299857474 -78.299857474 0.009841950 0.005544493 0.000000000 1.000000000 2 1 0 -78.300173964 -0.000316490 0.003683984 0.001208198 0.000000000 1.000000000 3 2 0 -78.300198142 -0.000024178 0.000340789 0.000394977 0.000000000 1.000000000 4 3 0 -78.300198480 -0.000000339 0.000076936 0.000036369 0.000000000 1.000000000 5 4 0 -78.300198499 -0.000000018 0.000015087 0.000010566 0.000000000 1.000000000 6 5 0 -78.300198499 0.000000000 0.000002536 0.000002034 0.000000000 1.000000000 7 6 0 -78.300198499 0.000000000 0.000000261 0.000000117 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3001984993 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.63% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.59% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 248.52%, TOTAL = 94.80% NSERCH= 0 ENERGY= -78.3001985 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0295073 0.0001225 0.0000454 2 C 6.0 -0.0296141 0.0213428 0.0051148 3 H 1.0 -0.0085773 0.0165061 0.0140730 4 H 1.0 -0.0085301 0.0036996 -0.0215402 5 H 1.0 -0.0085228 -0.0207214 0.0073249 6 H 1.0 0.0125780 -0.0195485 -0.0052341 7 H 1.0 0.0084483 -0.0224840 0.0154356 8 H 1.0 0.0047106 0.0210830 -0.0152195 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0038746 2 STRETCH 3 1 1.1143870 0.0233248 3 BEND 3 1 2 110.9854990 0.0002358 4 STRETCH 4 1 1.1144150 0.0234589 5 BEND 4 1 2 110.9869450 0.0003117 6 TORSION 4 1 2 3 119.9932530 0.0005852 7 STRETCH 5 1 1.1143600 0.0235716 8 BEND 5 1 2 110.9948120 0.0004277 9 TORSION 5 1 2 3 -120.0061940 0.0001554 10 STRETCH 6 2 1.1143870 0.0215583 11 BEND 6 2 1 110.9854990 0.0106752 12 TORSION 6 2 1 3 179.9743770 -0.0172860 13 STRETCH 7 2 1.1144150 0.0231835 14 BEND 7 2 1 110.9869450 0.0000771 15 TORSION 7 2 1 3 67.3469280 0.0327652 16 STRETCH 8 2 1.1143600 0.0249797 17 BEND 8 2 1 110.9948120 -0.0093305 18 TORSION 8 2 1 3 -59.9938060 -0.0145400 MAXIMUM GRADIENT = 0.0249797 RMS GRADIENT = 0.0149130 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.205844 RADIUS OF STEP TAKEN= 0.20584 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00156320 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000190 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.78% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7685331101 -0.0027023318 -0.0006111179 C 6.0 0.7686604567 0.0088707728 0.0028547009 H 1.0 -1.1604626404 0.7716337166 0.6371742191 H 1.0 -1.1518059853 0.1613054818 -0.9934716325 H 1.0 -1.1460221687 -0.9474362551 0.3515958690 H 1.0 1.1137904448 -0.7344117481 -0.7003490583 H 1.0 1.1541431131 -0.2782419788 0.9669545136 H 1.0 1.1888409422 0.9537042893 -0.2886178002 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9049646 1.5372410 2 STRETCH 3 1 2.0352756 1.0770215 3 BEND 3 1 2 1.9360029 110.9247979 4 STRETCH 4 1 2.0349189 1.0768327 5 BEND 4 1 2 1.9356871 110.9067003 6 TORSION 4 1 2 3 2.0919367 119.8591432 7 STRETCH 5 1 2.0344812 1.0766011 8 BEND 5 1 2 1.9353029 110.8846892 9 TORSION 5 1 2 3 -2.0951249 -120.0418121 10 STRETCH 6 2 2.0406235 1.0798514 11 BEND 6 2 1 1.8890924 108.2370234 12 TORSION 6 2 1 3 -3.0728958 -176.0639614 13 STRETCH 7 2 2.0357526 1.0772739 14 BEND 7 2 1 1.9367412 110.9670989 15 TORSION 7 2 1 3 1.1754256 67.3469280 16 STRETCH 8 2 2.0302187 1.0743455 17 BEND 8 2 1 1.9791521 113.3970648 18 TORSION 8 2 1 3 -0.9889295 -56.6614886 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5372410 H 1 1.0770215 2 110.9247979 H 1 1.0768327 2 110.9067003 3 119.8591432 0 H 1 1.0766011 2 110.8846892 3 -120.0418121 0 H 2 1.0798514 1 108.2370234 3 -176.0639614 0 H 2 1.0772739 1 110.9670989 3 67.3469280 0 H 2 1.0743455 1 113.3970648 3 -56.6614886 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5372410 * 1.0770215 * 1.0768327 * 2 C 1.5372410 * 0.0000000 2.1692590 * 2.1688923 * 3 H 1.0770215 * 2.1692590 * 0.0000000 1.7411437 * 4 H 1.0768327 * 2.1688923 * 1.7411437 * 0.0000000 5 H 1.0766011 * 2.1684449 * 1.7426890 * 1.7431432 * 6 H 2.1373287 * 1.0798514 * 3.0379876 2.4538047 * 7 H 2.1699745 * 1.0772739 * 2.5628878 * 3.0584104 8 H 2.1974928 * 1.0743455 * 2.5316927 * 2.5696970 * H H H H 1 C 1.0766011 * 2.1373287 * 2.1699745 * 2.1974928 * 2 C 2.1684449 * 1.0798514 * 1.0772739 * 1.0743455 * 3 H 1.7426890 * 3.0379876 2.5628878 * 2.5316927 * 4 H 1.7431432 * 2.4538047 * 3.0584104 2.5696970 * 5 H 0.0000000 2.5017435 * 2.4733070 * 3.0782779 6 H 2.5017435 * 0.0000000 1.7290519 * 1.7392214 * 7 H 2.4733070 * 1.7290519 * 0.0000000 1.7593628 * 8 H 3.0782779 1.7392214 * 1.7593628 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.76% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09109375E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.66% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304513279 -78.304513279 0.010999879 0.006462452 0.000000000 1.000000000 2 1 0 -78.305013912 -0.000500633 0.004960480 0.001547195 0.000000000 1.000000000 3 2 0 -78.305049867 -0.000035955 0.000270384 0.000482518 0.000000000 1.000000000 4 3 0 -78.305050232 -0.000000365 0.000097885 0.000032410 0.000000000 1.000000000 5 4 0 -78.305050245 -0.000000013 0.000013092 0.000007870 0.000000000 1.000000000 6 5 0 -78.305050245 0.000000000 0.000001809 0.000001477 0.000000000 1.000000000 7 6 0 -78.305050245 0.000000000 0.000000373 0.000000143 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3050502453 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 317.07%, TOTAL = 94.90% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.86% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.73% NSERCH= 1 ENERGY= -78.3050502 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0068539 -0.0075892 -0.0020121 2 C 6.0 0.0072207 0.0177146 0.0055584 3 H 1.0 0.0033209 -0.0057890 -0.0054458 4 H 1.0 0.0021568 -0.0013742 0.0080509 5 H 1.0 0.0014364 0.0079670 -0.0026094 6 H 1.0 -0.0046936 0.0029511 0.0047307 7 H 1.0 -0.0023459 -0.0027862 -0.0086972 8 H 1.0 -0.0002415 -0.0110941 0.0004245 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5372410 -0.0000047 2 STRETCH 3 1 1.0770215 -0.0085954 3 BEND 3 1 2 110.9247979 -0.0004252 4 STRETCH 4 1 1.0768327 -0.0084001 5 BEND 4 1 2 110.9067003 0.0018145 6 TORSION 4 1 2 3 119.8591432 0.0000689 7 STRETCH 5 1 1.0766011 -0.0083485 8 BEND 5 1 2 110.8846892 0.0032351 9 TORSION 5 1 2 3 -120.0418121 0.0006580 10 STRETCH 6 2 1.0798514 -0.0066121 11 BEND 6 2 1 108.2370234 -0.0055677 12 TORSION 6 2 1 3 -176.0639614 -0.0027098 13 STRETCH 7 2 1.0772739 -0.0078804 14 BEND 7 2 1 110.9670989 0.0009450 15 TORSION 7 2 1 3 67.3469280 0.0098027 16 STRETCH 8 2 1.0743455 -0.0099663 17 BEND 8 2 1 113.3970648 0.0080379 18 TORSION 8 2 1 3 -56.6614886 -0.0053730 MAXIMUM GRADIENT = 0.0099663 RMS GRADIENT = 0.0056094 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0048517460 PREDICTED ENERGY CHANGE WAS -0.0064530714 RATIO= 0.752 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.058171 RADIUS OF STEP TAKEN= 0.05817 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00020286 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.71% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7688089090 -0.0008930582 -0.0000078636 C 6.0 0.7686592979 0.0052933305 0.0016083238 H 1.0 -1.1620388020 0.7844836547 0.6390380452 H 1.0 -1.1493366590 0.1611006852 -1.0039120822 H 1.0 -1.1406917278 -0.9548710100 0.3603181378 H 1.0 1.1304761037 -0.7352065447 -0.7066249985 H 1.0 1.1538630426 -0.2804635209 0.9754747000 H 1.0 1.1695094355 0.9725635231 -0.2833501384 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9054190 1.5374815 2 STRETCH 3 1 2.0526167 1.0861980 3 BEND 3 1 2 1.9374497 111.0076881 4 STRETCH 4 1 2.0517823 1.0857564 5 BEND 4 1 2 1.9292654 110.5387668 6 TORSION 4 1 2 3 2.0916234 119.8411958 7 STRETCH 5 1 2.0512066 1.0854518 8 BEND 5 1 2 1.9238779 110.2300836 9 TORSION 5 1 2 3 -2.0972049 -120.1609879 10 STRETCH 6 2 2.0535037 1.0866673 11 BEND 6 2 1 1.9066022 109.2402587 12 TORSION 6 2 1 3 -3.0615343 -175.4129926 13 STRETCH 7 2 2.0514234 1.0855665 14 BEND 7 2 1 1.9334131 110.7764079 15 TORSION 7 2 1 3 1.1754256 67.3469280 16 STRETCH 8 2 2.0505869 1.0851239 17 BEND 8 2 1 1.9527267 111.8829972 18 TORSION 8 2 1 3 -0.9697158 -55.5606255 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5374815 H 1 1.0861980 2 111.0076881 H 1 1.0857564 2 110.5387668 3 119.8411958 0 H 1 1.0854518 2 110.2300836 3 -120.1609879 0 H 2 1.0866673 1 109.2402587 3 -175.4129926 0 H 2 1.0855665 1 110.7764079 3 67.3469280 0 H 2 1.0851239 1 111.8829972 3 -55.5606255 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5374815 * 1.0861980 * 1.0857564 * 2 C 1.5374815 * 0.0000000 2.1773951 * 2.1711876 * 3 H 1.0861980 * 2.1773951 * 0.0000000 1.7572856 * 4 H 1.0857564 * 2.1711876 * 1.7572856 * 0.0000000 5 H 1.0854518 * 2.1670740 * 1.7616740 * 1.7625526 * 6 H 2.1554136 * 1.0866673 * 3.0620078 2.4676492 * 7 H 2.1740270 * 1.0855665 * 2.5711288 * 3.0688239 8 H 2.1874594 * 1.0851239 * 2.5144167 * 2.5602204 * H H H H 1 C 1.0854518 * 2.1554136 * 2.1740270 * 2.1874594 * 2 C 2.1670740 * 1.0866673 * 1.0855665 * 1.0851239 * 3 H 1.7616740 * 3.0620078 2.5711288 * 2.5144167 * 4 H 1.7625526 * 2.4676492 * 3.0688239 2.5602204 * 5 H 0.0000000 2.5188933 * 2.4694584 * 3.0767421 6 H 2.5188933 * 0.0000000 1.7426410 * 1.7598761 * 7 H 2.4694584 * 1.7426410 * 0.0000000 1.7762211 * 8 H 3.0767421 1.7598761 * 1.7762211 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.69% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08083321E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 308.41%, TOTAL = 94.93% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305745874 -78.305745874 0.003913987 0.001877470 0.000000000 1.000000000 2 1 0 -78.305802270 -0.000056396 0.001882968 0.000599567 0.000000000 1.000000000 3 2 0 -78.305807399 -0.000005129 0.000078775 0.000142862 0.000000000 1.000000000 4 3 0 -78.305807433 -0.000000034 0.000027496 0.000011789 0.000000000 1.000000000 5 4 0 -78.305807435 -0.000000002 0.000002694 0.000003275 0.000000000 1.000000000 6 5 0 -78.305807435 0.000000000 0.000000726 0.000000481 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3058074347 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.80% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.68% NSERCH= 2 ENERGY= -78.3058074 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0008304 -0.0036121 -0.0008269 2 C 6.0 0.0005427 0.0097441 0.0032429 3 H 1.0 0.0001390 0.0006567 -0.0006454 4 H 1.0 0.0005016 0.0003386 0.0000886 5 H 1.0 0.0010126 0.0001088 0.0004535 6 H 1.0 -0.0013925 -0.0016686 0.0011702 7 H 1.0 -0.0003116 -0.0047331 -0.0016664 8 H 1.0 0.0003386 -0.0008345 -0.0018165 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5374815 -0.0008117 2 STRETCH 3 1 1.0861980 0.0000448 3 BEND 3 1 2 111.0076881 -0.0003452 4 STRETCH 4 1 1.0857564 -0.0002072 5 BEND 4 1 2 110.5387668 -0.0009430 6 TORSION 4 1 2 3 119.8411958 -0.0006655 7 STRETCH 5 1 1.0854518 -0.0002920 8 BEND 5 1 2 110.2300836 -0.0019948 9 TORSION 5 1 2 3 -120.1609879 0.0008858 10 STRETCH 6 2 1.0866673 -0.0000893 11 BEND 6 2 1 109.2402587 -0.0029765 12 TORSION 6 2 1 3 -175.4129926 -0.0038696 13 STRETCH 7 2 1.0855665 -0.0003596 14 BEND 7 2 1 110.7764079 -0.0004495 15 TORSION 7 2 1 3 67.3469280 0.0096091 16 STRETCH 8 2 1.0851239 -0.0001417 17 BEND 8 2 1 111.8829972 0.0008534 18 TORSION 8 2 1 3 -55.5606255 -0.0037662 MAXIMUM GRADIENT = 0.0038696 RMS GRADIENT = 0.0016005 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0007571894 PREDICTED ENERGY CHANGE WAS -0.0006698365 RATIO= 1.130 NR STEP HAS LENGTH = 0.038932 RADIUS OF STEP TAKEN= 0.03893 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00012425 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.65% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7694716460 -0.0001316797 0.0006604032 C 6.0 0.7695216653 0.0027182144 0.0006385030 H 1.0 -1.1627476899 0.7909739436 0.6342131217 H 1.0 -1.1548612259 0.1520914260 -1.0043990076 H 1.0 -1.1518182082 -0.9506585117 0.3636917014 H 1.0 1.1475362322 -0.7244465987 -0.7141521231 H 1.0 1.1573811431 -0.2767216816 0.9769953833 H 1.0 1.1639141778 0.9779640733 -0.2718148607 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9082809 1.5389960 2 STRETCH 3 1 2.0544228 1.0871537 3 BEND 3 1 2 1.9395021 111.1252847 4 STRETCH 4 1 2.0543691 1.0871253 5 BEND 4 1 2 1.9328872 110.7462792 6 TORSION 4 1 2 3 2.0945923 120.0112996 7 STRETCH 5 1 2.0540566 1.0869599 8 BEND 5 1 2 1.9319794 110.6942670 9 TORSION 5 1 2 3 -2.1017160 -120.4194564 10 STRETCH 6 2 2.0550190 1.0874692 11 BEND 6 2 1 1.9245057 110.2660558 12 TORSION 6 2 1 3 -3.0400631 -174.1827866 13 STRETCH 7 2 2.0543282 1.0871037 14 BEND 7 2 1 1.9350939 110.8727118 15 TORSION 7 2 1 3 1.1754256 67.3469280 16 STRETCH 8 2 2.0535340 1.0866834 17 BEND 8 2 1 1.9439965 111.3827926 18 TORSION 8 2 1 3 -0.9474161 -54.2829424 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5389960 H 1 1.0871537 2 111.1252847 H 1 1.0871253 2 110.7462792 3 120.0112996 0 H 1 1.0869599 2 110.6942670 3 -120.4194564 0 H 2 1.0874692 1 110.2660558 3 -174.1827866 0 H 2 1.0871037 1 110.8727118 3 67.3469280 0 H 2 1.0866834 1 111.3827926 3 -54.2829424 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5389960 * 1.0871537 * 1.0871253 * 2 C 1.5389960 * 0.0000000 2.1809238 * 2.1761577 * 3 H 1.0871537 * 2.1809238 * 0.0000000 1.7587731 * 4 H 1.0871253 * 2.1761577 * 1.7587731 * 0.0000000 5 H 1.0869599 * 2.1753808 * 1.7625507 * 1.7571963 * 6 H 2.1703705 * 1.0874692 * 3.0744105 2.4806443 * 7 H 2.1777267 * 1.0871037 * 2.5769112 * 3.0751047 8 H 2.1837799 * 1.0866834 * 2.5038385 * 2.5681637 * H H H H 1 C 1.0869599 * 2.1703705 * 2.1777267 * 2.1837799 * 2 C 2.1753808 * 1.0874692 * 1.0871037 * 1.0866834 * 3 H 1.7625507 * 3.0744105 2.5769112 * 2.5038385 * 4 H 1.7571963 * 2.4806443 * 3.0751047 2.5681637 * 5 H 0.0000000 2.5494999 * 2.4824854 * 3.0799465 6 H 2.5494999 * 0.0000000 1.7494383 * 1.7590147 * 7 H 2.4824854 * 1.7494383 * 0.0000000 1.7702559 * 8 H 3.0799465 1.7590147 * 1.7702559 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.64% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07796333E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 8958 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 286.81%, TOTAL = 94.86% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305913361 -78.305913361 0.003840022 0.001587186 0.000000000 1.000000000 2 1 0 -78.305958665 -0.000045304 0.001736855 0.000524174 0.000000000 1.000000000 3 2 0 -78.305963707 -0.000005043 0.000068738 0.000027428 0.000000000 1.000000000 4 3 0 -78.305963720 -0.000000013 0.000024529 0.000005663 0.000000000 1.000000000 5 4 0 -78.305963721 -0.000000001 0.000001216 0.000000596 0.000000000 1.000000000 6 5 0 -78.305963721 0.000000000 0.000000377 0.000000138 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3059637206 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.66% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 724.44%, TOTAL = 94.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.82% NSERCH= 3 ENERGY= -78.3059637 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0008997 -0.0008102 0.0009072 2 C 6.0 -0.0007636 0.0051537 0.0014009 3 H 1.0 -0.0008193 0.0011267 -0.0002244 4 H 1.0 -0.0007362 -0.0005200 -0.0006996 5 H 1.0 -0.0005503 -0.0007727 -0.0000781 6 H 1.0 0.0005606 -0.0011646 0.0001636 7 H 1.0 0.0006252 -0.0033248 -0.0001745 8 H 1.0 0.0007839 0.0003118 -0.0012951 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5389960 0.0012080 2 STRETCH 3 1 1.0871537 0.0009855 3 BEND 3 1 2 111.1252847 0.0010177 4 STRETCH 4 1 1.0871253 0.0008350 5 BEND 4 1 2 110.7462792 0.0009697 6 TORSION 4 1 2 3 120.0112996 0.0011872 7 STRETCH 5 1 1.0869599 0.0008432 8 BEND 5 1 2 110.6942670 0.0005571 9 TORSION 5 1 2 3 -120.4194564 -0.0006696 10 STRETCH 6 2 1.0874692 0.0008661 11 BEND 6 2 1 110.2660558 0.0005662 12 TORSION 6 2 1 3 -174.1827866 -0.0017995 13 STRETCH 7 2 1.0871037 0.0009210 14 BEND 7 2 1 110.8727118 0.0006397 15 TORSION 7 2 1 3 67.3469280 0.0062289 16 STRETCH 8 2 1.0866834 0.0008890 17 BEND 8 2 1 111.3827926 0.0010152 18 TORSION 8 2 1 3 -54.2829424 -0.0022253 MAXIMUM GRADIENT = 0.0022253 RMS GRADIENT = 0.0010625 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001562859 PREDICTED ENERGY CHANGE WAS -0.0001300163 RATIO= 1.202 GDIIS STEP HAS LENGTH = 0.035326 RADIUS OF STEP TAKEN= 0.03533 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00009578 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.79% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7687816166 -0.0001623643 0.0007785059 C 6.0 0.7687696602 0.0005159268 -0.0002433010 H 1.0 -1.1554185671 0.7972170760 0.6288520228 H 1.0 -1.1497506867 0.1495708870 -1.0057722450 H 1.0 -1.1511836108 -0.9466898102 0.3726285183 H 1.0 1.1510311064 -0.7159377283 -0.7219934477 H 1.0 1.1533359538 -0.2718855840 0.9786373429 H 1.0 1.1521281669 0.9835154280 -0.2587247159 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9055517 1.5375518 2 STRETCH 3 1 2.0525753 1.0861761 3 BEND 3 1 2 1.9348037 110.8560869 4 STRETCH 4 1 2.0533784 1.0866011 5 BEND 4 1 2 1.9282924 110.4830145 6 TORSION 4 1 2 3 2.0898696 119.7407097 7 STRETCH 5 1 2.0531315 1.0864704 8 BEND 5 1 2 1.9311219 110.6451344 9 TORSION 5 1 2 3 -2.1005555 -120.3529652 10 STRETCH 6 2 2.0530750 1.0864405 11 BEND 6 2 1 1.9305012 110.6095725 12 TORSION 6 2 1 3 -3.0196813 -173.0149911 13 STRETCH 7 2 2.0530299 1.0864166 14 BEND 7 2 1 1.9318576 110.6872881 15 TORSION 7 2 1 3 1.1754256 67.3469280 16 STRETCH 8 2 2.0528240 1.0863077 17 BEND 8 2 1 1.9320611 110.6989496 18 TORSION 8 2 1 3 -0.9238063 -52.9302018 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5375518 H 1 1.0861761 2 110.8560869 H 1 1.0866011 2 110.4830145 3 119.7407097 0 H 1 1.0864704 2 110.6451344 3 -120.3529652 0 H 2 1.0864405 1 110.6095725 3 -173.0149911 0 H 2 1.0864166 1 110.6872881 3 67.3469280 0 H 2 1.0863077 1 110.6989496 3 -52.9302018 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5375518 * 1.0861761 * 1.0866011 * 2 C 1.5375518 * 0.0000000 2.1755445 * 2.1711808 * 3 H 1.0861761 * 2.1755445 * 0.0000000 1.7582589 * 4 H 1.0866011 * 2.1711808 * 1.7582589 * 0.0000000 5 H 1.0864704 * 2.1731205 * 1.7626343 * 1.7611866 * 6 H 2.1726515 * 1.0864405 * 3.0715031 2.4745166 * 7 H 2.1736093 * 1.0864166 * 2.5682052 * 3.0691554 8 H 2.1736739 * 1.0863077 * 2.4793692 * 2.5597245 * H H H H 1 C 1.0864704 * 2.1726515 * 2.1736093 * 2.1736739 * 2 C 2.1731205 * 1.0864405 * 1.0864166 * 1.0863077 * 3 H 1.7626343 * 3.0715031 2.5682052 * 2.4793692 * 4 H 1.7611866 * 2.4745166 * 3.0691554 2.5597245 * 5 H 0.0000000 2.5596165 * 2.4765738 * 3.0707563 6 H 2.5596165 * 0.0000000 1.7576498 * 1.7614653 * 7 H 2.4765738 * 1.7576498 * 0.0000000 1.7626962 * 8 H 3.0707563 1.7614653 * 1.7626962 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.78% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07990018E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9054 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.67% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305976455 -78.305976455 0.003501707 0.001516083 0.000000000 1.000000000 2 1 0 -78.306010840 -0.000034385 0.001555819 0.000502266 0.000000000 1.000000000 3 2 0 -78.306014599 -0.000003759 0.000065763 0.000025394 0.000000000 1.000000000 4 3 0 -78.306014607 -0.000000008 0.000023801 0.000005566 0.000000000 1.000000000 5 4 0 -78.306014608 0.000000000 0.000000805 0.000000497 0.000000000 1.000000000 6 5 0 -78.306014608 0.000000000 0.000000287 0.000000135 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3060146077 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 323.16%, TOTAL = 94.91% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.87% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.73% NSERCH= 4 ENERGY= -78.3060146 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001639 -0.0001328 0.0012895 2 C 6.0 -0.0001757 0.0008604 -0.0003921 3 H 1.0 -0.0000904 0.0007587 -0.0007070 4 H 1.0 0.0002879 -0.0000077 -0.0006070 5 H 1.0 0.0003083 -0.0005350 0.0004153 6 H 1.0 -0.0000357 -0.0003252 -0.0002289 7 H 1.0 -0.0001352 -0.0011846 0.0001020 8 H 1.0 -0.0003233 0.0005660 0.0001282 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5375518 -0.0006696 2 STRETCH 3 1 1.0861761 0.0001803 3 BEND 3 1 2 110.8560869 0.0000557 4 STRETCH 4 1 1.0866011 0.0004602 5 BEND 4 1 2 110.4830145 -0.0009851 6 TORSION 4 1 2 3 119.7407097 0.0001867 7 STRETCH 5 1 1.0864704 0.0004997 8 BEND 5 1 2 110.6451344 -0.0010619 9 TORSION 5 1 2 3 -120.3529652 0.0003673 10 STRETCH 6 2 1.0864405 0.0003540 11 BEND 6 2 1 110.6095725 -0.0003516 12 TORSION 6 2 1 3 -173.0149911 -0.0001332 13 STRETCH 7 2 1.0864166 0.0003411 14 BEND 7 2 1 110.6872881 -0.0005623 15 TORSION 7 2 1 3 67.3469280 0.0021392 16 STRETCH 8 2 1.0863077 0.0003676 17 BEND 8 2 1 110.6989496 -0.0009942 18 TORSION 8 2 1 3 -52.9302018 0.0005139 MAXIMUM GRADIENT = 0.0010619 RMS GRADIENT = 0.0005426 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000508871 PREDICTED ENERGY CHANGE WAS -0.0000631699 RATIO= 0.806 GDIIS STEP HAS LENGTH = 0.006266 RADIUS OF STEP TAKEN= 0.00627 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000402 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.70% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7690331791 -0.0004865916 0.0006410306 C 6.0 0.7690029880 0.0008342249 -0.0000007457 H 1.0 -1.1554039991 0.7967420289 0.6289935728 H 1.0 -1.1523704914 0.1504594831 -1.0043564806 H 1.0 -1.1534746381 -0.9461742148 0.3710465855 H 1.0 1.1516490620 -0.7156978198 -0.7209775670 H 1.0 1.1548838533 -0.2714414430 0.9780278908 H 1.0 1.1550756929 0.9819728323 -0.2603576950 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9064685 1.5380369 2 STRETCH 3 1 2.0524921 1.0861320 3 BEND 3 1 2 1.9340761 110.8143990 4 STRETCH 4 1 2.0525525 1.0861640 5 BEND 4 1 2 1.9309543 110.6355311 6 TORSION 4 1 2 3 2.0885781 119.6667125 7 STRETCH 5 1 2.0521770 1.0859653 8 BEND 5 1 2 1.9336023 110.7872531 9 TORSION 5 1 2 3 -2.1011494 -120.3869937 10 STRETCH 6 2 2.0524581 1.0861141 11 BEND 6 2 1 1.9305223 110.6107782 12 TORSION 6 2 1 3 -3.0206020 -173.0677435 13 STRETCH 7 2 2.0524010 1.0860838 14 BEND 7 2 1 1.9333943 110.7753317 15 TORSION 7 2 1 3 1.1754256 67.3469280 16 STRETCH 8 2 2.0523077 1.0860345 17 BEND 8 2 1 1.9351700 110.8770727 18 TORSION 8 2 1 3 -0.9264739 -53.0830424 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5380369 H 1 1.0861320 2 110.8143990 H 1 1.0861640 2 110.6355311 3 119.6667125 0 H 1 1.0859653 2 110.7872531 3 -120.3869937 0 H 2 1.0861141 1 110.6107782 3 -173.0677435 0 H 2 1.0860838 1 110.7753317 3 67.3469280 0 H 2 1.0860345 1 110.8770727 3 -53.0830424 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5380369 * 1.0861320 * 1.0861640 * 2 C 1.5380369 * 0.0000000 2.1754184 * 2.1731991 * 3 H 1.0861320 * 2.1754184 * 0.0000000 1.7565656 * 4 H 1.0861640 * 2.1731991 * 1.7565656 * 0.0000000 5 H 1.0859653 * 2.1749532 * 1.7619016 * 1.7590737 * 6 H 2.1728508 * 1.0861141 * 3.0712197 2.4777083 * 7 H 2.1748927 * 1.0860838 * 2.5690992 * 3.0710374 8 H 2.1761300 * 1.0860345 * 2.4826543 * 2.5630561 * H H H H 1 C 1.0859653 * 2.1728508 * 2.1748927 * 2.1761300 * 2 C 2.1749532 * 1.0861141 * 1.0860838 * 1.0860345 * 3 H 1.7619016 * 3.0712197 2.5690992 * 2.4826543 * 4 H 1.7590737 * 2.4777083 * 3.0710374 2.5630561 * 5 H 0.0000000 2.5610996 * 2.4803648 * 3.0734064 6 H 2.5610996 * 0.0000000 1.7561303 * 1.7590532 * 7 H 2.4803648 * 1.7561303 * 0.0000000 1.7620006 * 8 H 3.0734064 1.7590532 * 1.7620006 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.68% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07984743E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9061 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 303.58%, TOTAL = 94.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306020605 -78.306020605 0.000490405 0.000247465 0.000000000 1.000000000 2 1 0 -78.306021343 -0.000000738 0.000213646 0.000064961 0.000000000 1.000000000 3 2 0 -78.306021410 -0.000000067 0.000006238 0.000006940 0.000000000 1.000000000 4 3 0 -78.306021410 0.000000000 0.000002315 0.000001544 0.000000000 1.000000000 5 4 0 -78.306021410 0.000000000 0.000000159 0.000000211 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3060214104 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.84% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.80% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 245.13%, TOTAL = 95.01% NSERCH= 5 ENERGY= -78.3060214 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000214 -0.0010027 0.0009703 2 C 6.0 -0.0000899 0.0014076 0.0001714 3 H 1.0 -0.0000895 0.0007618 -0.0008643 4 H 1.0 -0.0000362 -0.0000864 -0.0000342 5 H 1.0 0.0000577 -0.0000459 0.0000615 6 H 1.0 0.0000167 0.0000508 -0.0000064 7 H 1.0 0.0000344 -0.0011787 -0.0002993 8 H 1.0 0.0000853 0.0000934 0.0000010 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5380369 0.0000469 2 STRETCH 3 1 1.0861320 0.0000910 3 BEND 3 1 2 110.8143990 0.0001233 4 STRETCH 4 1 1.0861640 0.0000324 5 BEND 4 1 2 110.6355311 0.0000545 6 TORSION 4 1 2 3 119.6667125 0.0001738 7 STRETCH 5 1 1.0859653 0.0000405 8 BEND 5 1 2 110.7872531 -0.0001582 9 TORSION 5 1 2 3 -120.3869937 0.0000777 10 STRETCH 6 2 1.0861141 -0.0000234 11 BEND 6 2 1 110.6107782 0.0000548 12 TORSION 6 2 1 3 -173.0677435 0.0000777 13 STRETCH 7 2 1.0860838 0.0000382 14 BEND 7 2 1 110.7753317 0.0000439 15 TORSION 7 2 1 3 67.3469280 0.0023330 16 STRETCH 8 2 1.0860345 0.0001145 17 BEND 8 2 1 110.8770727 0.0000979 18 TORSION 8 2 1 3 -53.0830424 0.0000479 MAXIMUM GRADIENT = 0.0001738 RMS GRADIENT = 0.0000852 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000068027 PREDICTED ENERGY CHANGE WAS -0.0000064255 RATIO= 1.059 GDIIS STEP HAS LENGTH = 0.001634 RADIUS OF STEP TAKEN= 0.00163 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000024 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.99% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7689854815 -0.0005974725 0.0006620356 C 6.0 0.7690126916 0.0009123625 0.0000117119 H 1.0 -1.1548138658 0.7966909308 0.6290469669 H 1.0 -1.1522253072 0.1510163377 -1.0042211971 H 1.0 -1.1542070901 -0.9460800287 0.3705939292 H 1.0 1.1515457353 -0.7160316722 -0.7206962311 H 1.0 1.1547948231 -0.2712748317 0.9780470883 H 1.0 1.1545817188 0.9819300011 -0.2607926825 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9063970 1.5379991 2 STRETCH 3 1 2.0522460 1.0860018 3 BEND 3 1 2 1.9334942 110.7810594 4 STRETCH 4 1 2.0524634 1.0861169 5 BEND 4 1 2 1.9308503 110.6295743 6 TORSION 4 1 2 3 2.0878250 119.6235605 7 STRETCH 5 1 2.0520569 1.0859017 8 BEND 5 1 2 1.9345093 110.8392161 9 TORSION 5 1 2 3 -2.1015367 -120.4091847 10 STRETCH 6 2 2.0525594 1.0861677 11 BEND 6 2 1 1.9303093 110.5985758 12 TORSION 6 2 1 3 -3.0210684 -173.0944717 13 STRETCH 7 2 2.0523043 1.0860327 14 BEND 7 2 1 1.9332766 110.7685916 15 TORSION 7 2 1 3 1.1754256 67.3469280 16 STRETCH 8 2 2.0519659 1.0858536 17 BEND 8 2 1 1.9348574 110.8591636 18 TORSION 8 2 1 3 -0.9268993 -53.1074163 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5379991 H 1 1.0860018 2 110.7810594 H 1 1.0861169 2 110.6295743 3 119.6235605 0 H 1 1.0859017 2 110.8392161 3 -120.4091847 0 H 2 1.0861677 1 110.5985758 3 -173.0944717 0 H 2 1.0860327 1 110.7685916 3 67.3469280 0 H 2 1.0858536 1 110.8591636 3 -53.1074163 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5379991 * 1.0860018 * 1.0861169 * 2 C 1.5379991 * 0.0000000 2.1748695 * 2.1730555 * 3 H 1.0860018 * 2.1748695 * 0.0000000 1.7562651 * 4 H 1.0861169 * 2.1730555 * 1.7562651 * 0.0000000 5 H 1.0859017 * 2.1755229 * 1.7618311 * 1.7589034 * 6 H 2.1727043 * 1.0861677 * 3.0707379 2.4778054 * 7 H 2.1747364 * 1.0860327 * 2.5683933 * 3.0708402 8 H 2.1757366 * 1.0858536 * 2.4818211 * 2.5621206 * H H H H 1 C 1.0859017 * 2.1727043 * 2.1747364 * 2.1757366 * 2 C 2.1755229 * 1.0861677 * 1.0860327 * 1.0858536 * 3 H 1.7618311 * 3.0707379 2.5683933 * 2.4818211 * 4 H 1.7589034 * 2.4778054 * 3.0708402 2.5621206 * 5 H 0.0000000 2.5613146 * 2.4810988 * 3.0734960 6 H 2.5613146 * 0.0000000 1.7560034 * 1.7591459 * 7 H 2.4810988 * 1.7560034 * 0.0000000 1.7621709 * 8 H 3.0734960 1.7591459 * 1.7621709 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.97% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07995819E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9068 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.87% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306021618 -78.306021618 0.000216935 0.000084934 0.000000000 1.000000000 2 1 0 -78.306021718 -0.000000100 0.000099738 0.000027795 0.000000000 1.000000000 3 2 0 -78.306021729 -0.000000011 0.000003216 0.000001268 0.000000000 1.000000000 4 3 0 -78.306021729 0.000000000 0.000000896 0.000000332 0.000000000 1.000000000 5 4 0 -78.306021729 0.000000000 0.000000071 0.000000040 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3060217294 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.79% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.76% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 252.05%, TOTAL = 94.97% NSERCH= 6 ENERGY= -78.3060217 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000238 -0.0011253 0.0010494 2 C 6.0 0.0000367 0.0017563 0.0002217 3 H 1.0 0.0000076 0.0007057 -0.0009498 4 H 1.0 -0.0000269 -0.0000773 0.0000153 5 H 1.0 -0.0000102 0.0000152 0.0000132 6 H 1.0 -0.0000033 -0.0000189 -0.0000167 7 H 1.0 -0.0000110 -0.0012269 -0.0003430 8 H 1.0 -0.0000167 -0.0000289 0.0000101 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5379991 0.0000062 2 STRETCH 3 1 1.0860018 -0.0000342 3 BEND 3 1 2 110.7810594 0.0000075 4 STRETCH 4 1 1.0861169 -0.0000154 5 BEND 4 1 2 110.6295743 0.0000711 6 TORSION 4 1 2 3 119.6235605 0.0001424 7 STRETCH 5 1 1.0859017 -0.0000051 8 BEND 5 1 2 110.8392161 0.0000264 9 TORSION 5 1 2 3 -120.4091847 0.0000342 10 STRETCH 6 2 1.0861677 0.0000224 11 BEND 6 2 1 110.5985758 -0.0000244 12 TORSION 6 2 1 3 -173.0944717 -0.0000031 13 STRETCH 7 2 1.0860327 -0.0000054 14 BEND 7 2 1 110.7685916 -0.0000224 15 TORSION 7 2 1 3 67.3469280 0.0024447 16 STRETCH 8 2 1.0858536 -0.0000344 17 BEND 8 2 1 110.8591636 -0.0000098 18 TORSION 8 2 1 3 -53.1074163 0.0000045 MAXIMUM GRADIENT = 0.0001424 RMS GRADIENT = 0.0000419 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000003190 PREDICTED ENERGY CHANGE WAS -0.0000002886 RATIO= 1.105 GDIIS STEP HAS LENGTH = 0.000963 RADIUS OF STEP TAKEN= 0.00096 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000011 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.95% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7690004748 -0.0006650124 0.0006864354 C 6.0 0.7689931223 0.0009160748 0.0000058340 H 1.0 -1.1546675534 0.7967817691 0.6289924517 H 1.0 -1.1519585003 0.1515773649 -1.0042107441 H 1.0 -1.1543717081 -0.9461126289 0.3704923307 H 1.0 1.1516783023 -0.7160682370 -0.7205276323 H 1.0 1.1549114548 -0.2710682339 0.9780287665 H 1.0 1.1544955499 0.9819006861 -0.2610178365 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9063885 1.5379946 2 STRETCH 3 1 2.0522712 1.0860152 3 BEND 3 1 2 1.9333063 110.7702920 4 STRETCH 4 1 2.0524661 1.0861183 5 BEND 4 1 2 1.9305456 110.6121135 6 TORSION 4 1 2 3 2.0870257 119.5777626 7 STRETCH 5 1 2.0520186 1.0858815 8 BEND 5 1 2 1.9347140 110.8509486 9 TORSION 5 1 2 3 -2.1018145 -120.4251009 10 STRETCH 6 2 2.0524922 1.0861321 11 BEND 6 2 1 1.9304524 110.6067749 12 TORSION 6 2 1 3 -3.0210612 -173.0940552 13 STRETCH 7 2 2.0522785 1.0860190 14 BEND 7 2 1 1.9333843 110.7747627 15 TORSION 7 2 1 3 1.1754256 67.3469280 16 STRETCH 8 2 2.0519644 1.0858528 17 BEND 8 2 1 1.9348419 110.8582777 18 TORSION 8 2 1 3 -0.9269396 -53.1097288 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5379946 H 1 1.0860152 2 110.7702920 H 1 1.0861183 2 110.6121135 3 119.5777626 0 H 1 1.0858815 2 110.8509486 3 -120.4251009 0 H 2 1.0861321 1 110.6067749 3 -173.0940552 0 H 2 1.0860190 1 110.7747627 3 67.3469280 0 H 2 1.0858528 1 110.8582777 3 -53.1097288 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5379946 * 1.0860152 * 1.0861183 * 2 C 1.5379946 * 0.0000000 2.1747406 * 2.1728334 * 3 H 1.0860152 * 2.1747406 * 0.0000000 1.7560321 * 4 H 1.0861183 * 2.1728334 * 1.7560321 * 0.0000000 5 H 1.0858815 * 2.1756507 * 1.7619601 * 1.7591867 * 6 H 2.1727767 * 1.0861321 * 3.0706922 2.4779079 * 7 H 2.1747995 * 1.0860190 * 2.5683234 * 3.0707575 8 H 2.1757209 * 1.0858528 * 2.4816570 * 2.5615431 * H H H H 1 C 1.0858815 * 2.1727767 * 2.1747995 * 2.1757209 * 2 C 2.1756507 * 1.0861321 * 1.0860190 * 1.0858528 * 3 H 1.7619601 * 3.0706922 2.5683234 * 2.4816570 * 4 H 1.7591867 * 2.4779079 * 3.0707575 2.5615431 * 5 H 0.0000000 2.5614667 * 2.4814460 * 3.0735823 6 H 2.5614667 * 0.0000000 1.7558842 * 1.7590496 * 7 H 2.4814460 * 1.7558842 * 0.0000000 1.7621486 * 8 H 3.0735823 1.7590496 * 1.7621486 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.93% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07997220E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9068 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.83% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.306021780 -78.306021780 0.000120368 0.000041201 0.000000000 1.000000000 2 1 0 -78.306021808 -0.000000029 0.000053585 0.000014293 0.000000000 1.000000000 3 2 0 -78.306021811 -0.000000003 0.000002098 0.000000937 0.000000000 1.000000000 4 3 0 -78.306021811 0.000000000 0.000000824 0.000000211 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3060218113 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.77% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.73% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 234.64%, TOTAL = 94.93% NSERCH= 7 ENERGY= -78.3060218 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000234 -0.0012696 0.0010863 2 C 6.0 0.0000076 0.0017607 0.0001954 3 H 1.0 0.0000132 0.0007440 -0.0009830 4 H 1.0 0.0000049 -0.0000033 0.0000155 5 H 1.0 0.0000031 0.0000236 0.0000310 6 H 1.0 0.0000063 0.0000084 0.0000141 7 H 1.0 -0.0000045 -0.0012293 -0.0003620 8 H 1.0 -0.0000072 -0.0000345 0.0000026 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5379946 0.0000028 2 STRETCH 3 1 1.0860152 -0.0000271 3 BEND 3 1 2 110.7702920 -0.0000105 4 STRETCH 4 1 1.0861183 -0.0000165 5 BEND 4 1 2 110.6121135 0.0000021 6 TORSION 4 1 2 3 119.5777626 0.0000018 7 STRETCH 5 1 1.0858815 -0.0000110 8 BEND 5 1 2 110.8509486 0.0000018 9 TORSION 5 1 2 3 -120.4251009 0.0000719 10 STRETCH 6 2 1.0861321 -0.0000127 11 BEND 6 2 1 110.6067749 0.0000236 12 TORSION 6 2 1 3 -173.0940552 -0.0000077 13 STRETCH 7 2 1.0860190 -0.0000198 14 BEND 7 2 1 110.7747627 0.0000030 15 TORSION 7 2 1 3 67.3469280 0.0024587 16 STRETCH 8 2 1.0858528 -0.0000343 17 BEND 8 2 1 110.8582777 0.0000110 18 TORSION 8 2 1 3 -53.1097288 -0.0000122 MAXIMUM GRADIENT = 0.0000719 RMS GRADIENT = 0.0000224 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7690004748 -0.0006650124 0.0006864354 C 6.0 0.7689931223 0.0009160748 0.0000058340 H 1.0 -1.1546675534 0.7967817691 0.6289924517 H 1.0 -1.1519585003 0.1515773649 -1.0042107441 H 1.0 -1.1543717081 -0.9461126289 0.3704923307 H 1.0 1.1516783023 -0.7160682370 -0.7205276323 H 1.0 1.1549114548 -0.2710682339 0.9780287665 H 1.0 1.1544955499 0.9819006861 -0.2610178365 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9063885 1.5379946 2 STRETCH 3 1 2.0522712 1.0860152 3 BEND 3 1 2 1.9333063 110.7702920 4 STRETCH 4 1 2.0524661 1.0861183 5 BEND 4 1 2 1.9305456 110.6121135 6 TORSION 4 1 2 3 2.0870257 119.5777626 7 STRETCH 5 1 2.0520186 1.0858815 8 BEND 5 1 2 1.9347140 110.8509486 9 TORSION 5 1 2 3 -2.1018145 -120.4251009 10 STRETCH 6 2 2.0524922 1.0861321 11 BEND 6 2 1 1.9304524 110.6067749 12 TORSION 6 2 1 3 -3.0210612 -173.0940552 13 STRETCH 7 2 2.0522785 1.0860190 14 BEND 7 2 1 1.9333843 110.7747627 15 TORSION 7 2 1 3 1.1754256 67.3469280 16 STRETCH 8 2 2.0519644 1.0858528 17 BEND 8 2 1 1.9348419 110.8582777 18 TORSION 8 2 1 3 -0.9269396 -53.1097288 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5379946 H 1 1.0860152 2 110.7702920 H 1 1.0861183 2 110.6121135 3 119.5777626 0 H 1 1.0858815 2 110.8509486 3 -120.4251009 0 H 2 1.0861321 1 110.6067749 3 -173.0940552 0 H 2 1.0860190 1 110.7747627 3 67.3469280 0 H 2 1.0858528 1 110.8582777 3 -53.1097288 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5379946 * 1.0860152 * 1.0861183 * 2 C 1.5379946 * 0.0000000 2.1747406 * 2.1728334 * 3 H 1.0860152 * 2.1747406 * 0.0000000 1.7560321 * 4 H 1.0861183 * 2.1728334 * 1.7560321 * 0.0000000 5 H 1.0858815 * 2.1756507 * 1.7619601 * 1.7591867 * 6 H 2.1727767 * 1.0861321 * 3.0706922 2.4779079 * 7 H 2.1747995 * 1.0860190 * 2.5683234 * 3.0707575 8 H 2.1757209 * 1.0858528 * 2.4816570 * 2.5615431 * H H H H 1 C 1.0858815 * 2.1727767 * 2.1747995 * 2.1757209 * 2 C 2.1756507 * 1.0861321 * 1.0860190 * 1.0858528 * 3 H 1.7619601 * 3.0706922 2.5683234 * 2.4816570 * 4 H 1.7591867 * 2.4779079 * 3.0707575 2.5615431 * 5 H 0.0000000 2.5614667 * 2.4814460 * 3.0735823 6 H 2.5614667 * 0.0000000 1.7558842 * 1.7590496 * 7 H 2.4814460 * 1.7558842 * 0.0000000 1.7621486 * 8 H 3.0735823 1.7590496 * 1.7621486 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2704655437 ELECTRONIC ENERGY = -120.5764873550 TOTAL ENERGY = -78.3060218113 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0355 -11.0351 -0.9809 -0.8122 -0.5725 A A A A A 1 C 1 S 0.705661 -0.697139 -0.165538 -0.145590 -0.000254 2 C 1 S 0.030862 -0.022577 0.454680 0.437628 0.000857 3 C 1 X 0.002654 0.003316 0.058501 -0.148215 -0.000163 4 C 1 Y 0.000016 -0.000010 0.000253 0.000354 -0.379668 5 C 1 Z -0.000020 0.000017 -0.000408 -0.000433 0.128245 6 C 2 S -0.696425 -0.706366 -0.165539 0.145588 0.000258 7 C 2 S -0.030562 -0.022982 0.454680 -0.437624 -0.000872 8 C 2 X 0.002697 -0.003282 -0.058496 -0.148229 -0.000179 9 C 2 Y 0.000026 0.000020 -0.000460 0.000576 -0.378906 10 C 2 Z 0.000007 0.000010 -0.000183 0.000204 0.130897 11 H 3 S -0.005041 0.004888 0.111669 0.169146 -0.170096 12 H 4 S -0.005043 0.004890 0.111798 0.169036 -0.142400 13 H 5 S -0.005041 0.004884 0.111709 0.169031 0.312511 14 H 6 S 0.004979 0.004956 0.111799 -0.169037 0.135219 15 H 7 S 0.004976 0.004954 0.111668 -0.169140 0.176886 16 H 8 S 0.004977 0.004950 0.111709 -0.169042 -0.312112 6 7 8 9 10 -0.5714 -0.4716 -0.4610 -0.4596 0.6539 A A A A A 1 C 1 S -0.000193 0.021617 0.000512 -0.000052 0.000445 2 C 1 S 0.000725 -0.091184 -0.002123 0.000148 -0.002968 3 C 1 X -0.000506 -0.540650 -0.007905 -0.000722 0.003357 4 C 1 Y 0.129995 -0.005776 0.384789 0.128779 -0.205257 5 C 1 Z 0.379703 0.001051 -0.130564 0.385655 -0.689093 6 C 2 S -0.000217 0.021624 0.000514 0.000090 0.000688 7 C 2 S 0.000805 -0.091213 -0.002124 -0.000303 -0.004401 8 C 2 X 0.000630 0.540646 0.007894 -0.000326 -0.002246 9 C 2 Y 0.129435 0.005270 -0.384244 -0.133727 -0.256255 10 C 2 Z 0.379716 -0.002478 0.131675 -0.384175 -0.672327 11 H 3 S 0.263782 0.141018 0.212251 0.327676 0.594767 12 H 4 S -0.278276 0.141587 0.181321 -0.347076 -0.646039 13 H 5 S 0.014597 0.149920 -0.387023 0.019221 0.056317 14 H 6 S -0.281755 0.141374 0.172681 0.351641 -0.652670 15 H 7 S 0.259206 0.141203 0.220234 -0.322336 0.586615 16 H 8 S 0.022656 0.149936 -0.386342 -0.028699 0.071642 11 12 13 14 15 0.6556 0.6868 0.7369 0.7815 0.7886 A A A A A 1 C 1 S -0.003025 0.093277 0.149694 0.179564 -0.019064 2 C 1 S 0.017792 -0.535594 -0.969355 -1.144459 0.121524 3 C 1 X 0.017307 -0.986676 0.440694 0.180330 -0.012517 4 C 1 Y -0.689571 -0.015312 0.010398 -0.032677 -0.254297 5 C 1 Z 0.210267 -0.000902 0.001499 -0.081364 -0.808855 6 C 2 S 0.003012 -0.093348 0.149577 -0.179603 0.019252 7 C 2 S -0.017722 0.536043 -0.968641 1.144716 -0.122745 8 C 2 X 0.017320 -0.986471 -0.441120 0.180498 -0.012835 9 C 2 Y -0.674846 -0.011789 -0.007660 0.024325 0.291778 10 C 2 Z 0.252266 0.009214 0.006789 0.083478 0.795597 11 H 3 S 0.400426 -0.063689 0.514842 0.601461 0.509434 12 H 4 S 0.313058 -0.071833 0.521030 0.477014 -0.674360 13 H 5 S -0.719301 -0.088190 0.530934 0.540332 -0.002230 14 H 6 S -0.299218 0.070959 0.520232 -0.476446 0.681401 15 H 7 S -0.412730 0.064168 0.515169 -0.599912 -0.499082 16 H 8 S 0.717620 0.087872 0.530867 -0.542852 -0.013116 16 0.7917 A 1 C 1 S -0.001773 2 C 1 S 0.011525 3 C 1 X -0.005377 4 C 1 Y 0.815714 5 C 1 Z -0.252047 6 C 2 S -0.001969 7 C 2 S 0.012763 8 C 2 X 0.005443 9 C 2 Y -0.800552 10 C 2 Z 0.298186 11 H 3 S -0.400443 12 H 4 S -0.299922 13 H 5 S 0.680749 14 H 6 S -0.285829 15 H 7 S -0.414583 16 H 8 S 0.679121 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.3532962301 TWO ELECTRON ENERGY = 67.7768088751 NUCLEAR REPULSION ENERGY = 42.2704655437 ------------------ TOTAL ENERGY = -78.3060218113 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7768088751 NUCLEUS-ELECTRON POTENTIAL ENERGY = -266.0261550232 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2704655437 ------------------ TOTAL POTENTIAL ENERGY = -155.9788806044 TOTAL KINETIC ENERGY = 77.6728587932 VIRIAL RATIO (V/T) = 2.0081516636 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.014567 0.988407 0.721504 0.577759 0.560806 2 0.988184 1.014789 0.721504 0.577768 0.561166 3 -0.000465 -0.000526 0.092740 0.140896 0.086638 4 -0.000465 -0.000526 0.093016 0.140718 0.060498 5 -0.000465 -0.000526 0.092740 0.140614 0.291707 6 -0.000452 -0.000539 0.093022 0.140727 0.054545 7 -0.000452 -0.000539 0.092737 0.140885 0.093686 8 -0.000452 -0.000539 0.092738 0.140632 0.290954 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.561720 0.835523 0.457455 0.457097 2 0.561276 0.835512 0.457083 0.457559 3 0.207186 0.052502 0.107407 0.255375 4 0.230890 0.052923 0.078597 0.286230 5 0.000645 0.059061 0.356885 0.000863 6 0.236695 0.052772 0.071297 0.293830 7 0.200044 0.052635 0.115642 0.247113 8 0.001545 0.059072 0.355634 0.001933 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18134 1.01071 3 C 1 X 0.96450 1.00089 4 C 1 Y 1.01818 1.04301 5 C 1 Z 1.01882 1.04379 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18134 1.01071 8 C 2 X 0.96450 1.00089 9 C 2 Y 1.01832 1.04319 10 C 2 Z 1.01868 1.04362 11 H 3 S 0.94175 0.97212 12 H 4 S 0.94188 0.97222 13 H 5 S 0.94152 0.97193 14 H 6 S 0.94190 0.97223 15 H 7 S 0.94175 0.97212 16 H 8 S 0.94152 0.97192 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7191665 2 0.3623024 4.7191763 3 0.3848784 -0.0204605 0.6239037 4 0.3847545 -0.0205247 -0.0222463 0.6244452 5 0.3851149 -0.0203980 -0.0218931 -0.0220477 0.6232156 6 -0.0205266 0.3847387 0.0018346 -0.0028532 -0.0014828 7 -0.0204572 0.3848833 -0.0014636 0.0018341 -0.0028009 8 -0.0203958 0.3851244 -0.0027998 -0.0014818 0.0018159 6 7 8 6 0.6244961 7 -0.0222547 0.6238906 8 -0.0220557 -0.0218817 0.6231916 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.174837 -0.174837 6.083728 -0.083728 2 C 6.174842 -0.174842 6.083732 -0.083732 3 H 0.941753 0.058247 0.972121 0.027879 4 H 0.941880 0.058120 0.972219 0.027781 5 H 0.941524 0.058476 0.971927 0.028073 6 H 0.941896 0.058104 0.972232 0.027768 7 H 0.941750 0.058250 0.972117 0.027883 8 H 0.941517 0.058483 0.971923 0.028077 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.538 1.009 1 3 1.086 0.984 1 4 1.086 0.984 1 5 1.086 0.984 2 6 1.086 0.984 2 7 1.086 0.984 2 8 1.086 0.984 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.968 3.968 0.000 2 C 3.968 3.968 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000003 -0.000691 -0.001922 0.002042 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.88% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.87% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3060218113 -2.338413133E-05-1.269626681E-03 1.086297808E-03 7.641473500E-06 1.760739723E-03 1.954280326E-04 1.318813998E-05 7.440018819E-04-9.829686052E-04 4.873813904E-06 -3.314990287E-06 1.549808256E-05 3.100914256E-06 2.356181575E-05 3.103722870E-05 6.290016771E-06 8.403206427E-06 1.412034814E-05-4.548224328E-06-1.229308204E-03 -3.620188836E-04-7.162003507E-06-3.445675193E-05 2.605988629E-06 -3.330923869E-06-6.909576231E-04-1.922017397E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.86% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 7.34018 COORD 2= 0.00000 HAS ENERGY VALUE -78.3060218113 C -0.7690004748 -0.0006650124 0.0006864354 C 0.7689931223 0.0009160748 0.0000058340 H -1.1546675534 0.7967817691 0.6289924517 H -1.1519585003 0.1515773649 -1.0042107441 H -1.1543717081 -0.9461126289 0.3704923307 H 1.1516783023 -0.7160682370 -0.7205276323 H 1.1549114548 -0.2710682339 0.9780287665 H 1.1544955499 0.9819006861 -0.2610178365 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00488261 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001117 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.2288541 70.4081520 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7658456257 -0.0002987569 -0.0000906421 C 6.0 0.7657357086 0.0125210478 0.0034158217 H 1.0 -1.1731210078 0.7917347804 0.6697362196 H 1.0 -1.1641536312 0.1796696628 -1.0252164358 H 1.0 -1.1577057975 -0.9821537089 0.3523361854 H 1.0 1.1730127863 -0.7798123662 -0.6660552598 H 1.0 1.1656805334 -0.3493430181 0.9786180208 H 1.0 1.1575958804 0.9943759997 -0.3490110058 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.2288541 70.4081520 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 70.4081520 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.82% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04874720E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 302.24%, TOTAL = 95.05% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.297346351 -78.297346351 0.013795893 0.006389478 0.000000000 1.000000000 2 1 0 -78.298011699 -0.000665348 0.006333528 0.002288463 0.000000000 1.000000000 3 2 0 -78.298079190 -0.000067492 0.000329047 0.000464745 0.000000000 1.000000000 4 3 0 -78.298079732 -0.000000541 0.000130954 0.000049228 0.000000000 1.000000000 5 4 0 -78.298079767 -0.000000036 0.000007917 0.000011485 0.000000000 1.000000000 6 5 0 -78.298079768 0.000000000 0.000002464 0.000001515 0.000000000 1.000000000 7 6 0 -78.298079768 0.000000000 0.000000319 0.000000225 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2980797676 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.91% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.79% NSERCH= 0 ENERGY= -78.2980798 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0293977 0.0002106 0.0000306 2 C 6.0 -0.0296041 0.0299477 0.0076704 3 H 1.0 -0.0085759 0.0166101 0.0138625 4 H 1.0 -0.0084815 0.0033637 -0.0215952 5 H 1.0 -0.0084872 -0.0207149 0.0075527 6 H 1.0 0.0142932 -0.0209170 -0.0008754 7 H 1.0 0.0083010 -0.0296269 0.0117609 8 H 1.0 0.0031568 0.0211267 -0.0184065 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0038482 2 STRETCH 3 1 1.1143870 0.0232720 3 BEND 3 1 2 110.9854990 0.0001588 4 STRETCH 4 1 1.1144150 0.0234396 5 BEND 4 1 2 110.9869450 0.0002424 6 TORSION 4 1 2 3 119.9932530 0.0008259 7 STRETCH 5 1 1.1143600 0.0236248 8 BEND 5 1 2 110.9948120 0.0004027 9 TORSION 5 1 2 3 -120.0061940 0.0002191 10 STRETCH 6 2 1.1143870 0.0206218 11 BEND 6 2 1 110.9854990 0.0151801 12 TORSION 6 2 1 3 179.9743770 -0.0252843 13 STRETCH 7 2 1.1144150 0.0228911 14 BEND 7 2 1 110.9869450 -0.0002683 15 TORSION 7 2 1 3 70.4081520 0.0465696 16 STRETCH 8 2 1.1143600 0.0255459 17 BEND 8 2 1 110.9948120 -0.0132206 18 TORSION 8 2 1 3 -59.9938060 -0.0199623 MAXIMUM GRADIENT = 0.0255459 RMS GRADIENT = 0.0161758 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.233899 RADIUS OF STEP TAKEN= 0.23390 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00291941 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000467 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1370.88%, TOTAL = 95.09% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7684272098 -0.0038221885 -0.0009329928 C 6.0 0.7686801740 0.0123966204 0.0045968970 H 1.0 -1.1639993889 0.7807967735 0.6220063191 H 1.0 -1.1509938422 0.1418499633 -0.9969539084 H 1.0 -1.1437445971 -0.9430790222 0.3676045404 H 1.0 1.0966267167 -0.7260887402 -0.7140211791 H 1.0 1.1558572614 -0.3071873593 0.9582680030 H 1.0 1.2032418480 0.9516141673 -0.2805291872 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9048925 1.5372029 2 STRETCH 3 1 2.0354356 1.0771061 3 BEND 3 1 2 1.9363490 110.9446232 4 STRETCH 4 1 2.0349773 1.0768636 5 BEND 4 1 2 1.9359984 110.9245363 6 TORSION 4 1 2 3 2.0909737 119.8039662 7 STRETCH 5 1 2.0343202 1.0765159 8 BEND 5 1 2 1.9354152 110.8911208 9 TORSION 5 1 2 3 -2.0953796 -120.0564092 10 STRETCH 6 2 2.0434586 1.0813517 11 BEND 6 2 1 1.8688494 107.0771823 12 TORSION 6 2 1 3 -3.0409026 -174.2308874 13 STRETCH 7 2 2.0366379 1.0777424 14 BEND 7 2 1 1.9382932 111.0560180 15 TORSION 7 2 1 3 1.2288541 70.4081520 16 STRETCH 8 2 2.0285049 1.0734386 17 BEND 8 2 1 1.9966324 114.3986108 18 TORSION 8 2 1 3 -0.9672403 -55.4187873 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5372029 H 1 1.0771061 2 110.9446232 H 1 1.0768636 2 110.9245363 3 119.8039662 0 H 1 1.0765159 2 110.8911208 3 -120.0564092 0 H 2 1.0813517 1 107.0771823 3 -174.2308874 0 H 2 1.0777424 1 111.0560180 3 70.4081520 0 H 2 1.0734386 1 114.3986108 3 -55.4187873 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5372029 * 1.0771061 * 1.0768636 * 2 C 1.5372029 * 0.0000000 2.1695353 * 2.1691036 * 3 H 1.0771061 * 2.1695353 * 0.0000000 1.7405328 * 4 H 1.0768636 * 2.1691036 * 1.7405328 * 0.0000000 5 H 1.0765159 * 2.1684273 * 1.7426641 * 1.7433139 * 6 H 2.1233440 * 1.0813517 * 3.0275574 2.4259363 * 7 H 2.1713976 * 1.0777424 * 2.5842825 * 3.0571374 8 H 2.2087353 * 1.0734386 * 2.5392085 * 2.5906386 * H H H H 1 C 1.0765159 * 2.1233440 * 2.1713976 * 2.2087353 * 2 C 2.1684273 * 1.0813517 * 1.0777424 * 1.0734386 * 3 H 1.7426641 * 3.0275574 2.5842825 * 2.5392085 * 4 H 1.7433139 * 2.4259363 * 3.0571374 2.5906386 * 5 H 0.0000000 2.4972510 * 2.4579280 * 3.0851718 6 H 2.4972510 * 0.0000000 1.7249747 * 1.7360787 * 7 H 2.4579280 * 1.7249747 * 0.0000000 1.7667612 * 8 H 3.0851718 1.7360787 * 1.7667612 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.08% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09104215E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.98% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303531196 -78.303531196 0.013072285 0.006211281 0.000000000 1.000000000 2 1 0 -78.304296589 -0.000765393 0.005608644 0.001947943 0.000000000 1.000000000 3 2 0 -78.304359326 -0.000062737 0.000490191 0.000489390 0.000000000 1.000000000 4 3 0 -78.304359774 -0.000000449 0.000104634 0.000037767 0.000000000 1.000000000 5 4 0 -78.304359790 -0.000000016 0.000013014 0.000008780 0.000000000 1.000000000 6 5 0 -78.304359791 0.000000000 0.000002193 0.000001463 0.000000000 1.000000000 7 6 0 -78.304359791 0.000000000 0.000000522 0.000000142 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3043597905 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.84% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 235.75%, TOTAL = 95.04% NSERCH= 1 ENERGY= -78.3043598 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0064148 -0.0106822 -0.0031658 2 C 6.0 0.0071485 0.0247888 0.0088866 3 H 1.0 0.0037769 -0.0056703 -0.0054511 4 H 1.0 0.0020064 -0.0012498 0.0080507 5 H 1.0 0.0011057 0.0080481 -0.0026574 6 H 1.0 -0.0058342 0.0018802 0.0039585 7 H 1.0 -0.0023387 -0.0045656 -0.0088339 8 H 1.0 0.0005502 -0.0125491 -0.0007874 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5372029 -0.0003617 2 STRETCH 3 1 1.0771061 -0.0086703 3 BEND 3 1 2 110.9446232 -0.0013032 4 STRETCH 4 1 1.0768636 -0.0083281 5 BEND 4 1 2 110.9245363 0.0020746 6 TORSION 4 1 2 3 119.8039662 0.0001135 7 STRETCH 5 1 1.0765159 -0.0083172 8 BEND 5 1 2 110.8911208 0.0038865 9 TORSION 5 1 2 3 -120.0564092 0.0009134 10 STRETCH 6 2 1.0813517 -0.0056840 11 BEND 6 2 1 107.0771823 -0.0088300 12 TORSION 6 2 1 3 -174.2308874 -0.0029381 13 STRETCH 7 2 1.0777424 -0.0073032 14 BEND 7 2 1 111.0560180 0.0004483 15 TORSION 7 2 1 3 70.4081520 0.0135689 16 STRETCH 8 2 1.0734386 -0.0105481 17 BEND 8 2 1 114.3986108 0.0106296 18 TORSION 8 2 1 3 -55.4187873 -0.0081956 MAXIMUM GRADIENT = 0.0106296 RMS GRADIENT = 0.0062346 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0062800229 PREDICTED ENERGY CHANGE WAS -0.0079292172 RATIO= 0.792 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.070684 RADIUS OF STEP TAKEN= 0.07068 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00038949 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000013 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.97% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7691416891 -0.0012339130 -0.0000066359 C 6.0 0.7688312863 0.0072080140 0.0025027069 H 1.0 -1.1674408050 0.7956276010 0.6208310784 H 1.0 -1.1480972445 0.1400035044 -1.0069760590 H 1.0 -1.1369048253 -0.9486318483 0.3793345516 H 1.0 1.1215711504 -0.7241369797 -0.7194466167 H 1.0 1.1571625812 -0.3084395806 0.9649266603 H 1.0 1.1774050559 0.9744447820 -0.2683898352 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9063954 1.5379982 2 STRETCH 3 1 2.0519589 1.0858499 3 BEND 3 1 2 1.9410390 111.2133438 4 STRETCH 4 1 2.0506295 1.0851464 5 BEND 4 1 2 1.9283830 110.4882053 6 TORSION 4 1 2 3 2.0903855 119.7702687 7 STRETCH 5 1 2.0499063 1.0847637 8 BEND 5 1 2 1.9211646 110.0746246 9 TORSION 5 1 2 3 -2.0983942 -120.2291294 10 STRETCH 6 2 2.0532044 1.0865090 11 BEND 6 2 1 1.8963889 108.6550781 12 TORSION 6 2 1 3 -3.0246295 -173.2985054 13 STRETCH 7 2 2.0498908 1.0847555 14 BEND 7 2 1 1.9367438 110.9672470 15 TORSION 7 2 1 3 1.2288541 70.4081520 16 STRETCH 8 2 2.0491658 1.0843718 17 BEND 8 2 1 1.9619617 112.4121268 18 TORSION 8 2 1 3 -0.9353767 -53.5931352 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5379982 H 1 1.0858499 2 111.2133438 H 1 1.0851464 2 110.4882053 3 119.7702687 0 H 1 1.0847637 2 110.0746246 3 -120.2291294 0 H 2 1.0865090 1 108.6550781 3 -173.2985054 0 H 2 1.0847555 1 110.9672470 3 70.4081520 0 H 2 1.0843718 1 112.4121268 3 -53.5931352 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5379982 * 1.0858499 * 1.0851464 * 2 C 1.5379982 * 0.0000000 2.1801571 * 2.1705522 * 3 H 1.0858499 * 2.1801571 * 0.0000000 1.7549852 * 4 H 1.0851464 * 2.1705522 * 1.7549852 * 0.0000000 5 H 1.0847637 * 2.1650548 * 1.7611627 * 1.7626994 * 6 H 2.1482499 * 1.0865090 * 3.0570581 2.4455688 * 7 H 2.1762628 * 1.0847555 * 2.5963719 * 3.0665493 8 H 2.1938602 * 1.0843718 * 2.5141582 * 2.5787134 * H H H H 1 C 1.0847637 * 2.1482499 * 2.1762628 * 2.1938602 * 2 C 2.1650548 * 1.0865090 * 1.0847555 * 1.0843718 * 3 H 1.7611627 * 3.0570581 2.5963719 * 2.5141582 * 4 H 1.7626994 * 2.4455688 * 3.0665493 2.5787134 * 5 H 0.0000000 2.5215931 * 2.4526536 * 3.0779540 6 H 2.5215931 * 0.0000000 1.7352765 * 1.7583372 * 7 H 2.4526536 * 1.7352765 * 0.0000000 1.7796830 * 8 H 3.0779540 1.7583372 * 1.7796830 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.95% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08135893E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.85% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305354440 -78.305354440 0.005690626 0.002552540 0.000000000 1.000000000 2 1 0 -78.305455867 -0.000101427 0.002662458 0.000899873 0.000000000 1.000000000 3 2 0 -78.305466115 -0.000010248 0.000150370 0.000110777 0.000000000 1.000000000 4 3 0 -78.305466168 -0.000000053 0.000039459 0.000013252 0.000000000 1.000000000 5 4 0 -78.305466171 -0.000000003 0.000004985 0.000002990 0.000000000 1.000000000 6 5 0 -78.305466171 0.000000000 0.000000925 0.000000315 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3054661706 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 286.01%, TOTAL = 95.07% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.04% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.91% NSERCH= 2 ENERGY= -78.3054662 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0015902 -0.0050437 -0.0014528 2 C 6.0 0.0009949 0.0130284 0.0051444 3 H 1.0 0.0000839 0.0005472 -0.0012076 4 H 1.0 0.0006729 0.0004533 0.0005981 5 H 1.0 0.0014178 0.0006104 0.0005098 6 H 1.0 -0.0019964 -0.0019591 0.0017580 7 H 1.0 -0.0002334 -0.0060416 -0.0030894 8 H 1.0 0.0006505 -0.0015948 -0.0022605 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5379982 -0.0005630 2 STRETCH 3 1 1.0858499 -0.0003197 3 BEND 3 1 2 111.2133438 0.0000677 4 STRETCH 4 1 1.0851464 -0.0007310 5 BEND 4 1 2 110.4882053 -0.0009204 6 TORSION 4 1 2 3 119.7702687 -0.0010166 7 STRETCH 5 1 1.0847637 -0.0008355 8 BEND 5 1 2 110.0746246 -0.0024776 9 TORSION 5 1 2 3 -120.2291294 0.0013393 10 STRETCH 6 2 1.0865090 -0.0004976 11 BEND 6 2 1 108.6550781 -0.0039984 12 TORSION 6 2 1 3 -173.2985054 -0.0051004 13 STRETCH 7 2 1.0847555 -0.0010665 14 BEND 7 2 1 110.9672470 0.0002415 15 TORSION 7 2 1 3 70.4081520 0.0128332 16 STRETCH 8 2 1.0843718 -0.0006127 17 BEND 8 2 1 112.4121268 0.0019322 18 TORSION 8 2 1 3 -53.5931352 -0.0049444 MAXIMUM GRADIENT = 0.0051004 RMS GRADIENT = 0.0021534 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0011063800 PREDICTED ENERGY CHANGE WAS -0.0008876888 RATIO= 1.246 NR STEP HAS LENGTH = 0.064750 RADIUS OF STEP TAKEN= 0.06475 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00033942 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.89% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7696750858 0.0001075198 0.0012497532 C 6.0 0.7698350979 0.0028599541 0.0005590245 H 1.0 -1.1651362072 0.8071692994 0.6133622941 H 1.0 -1.1544603340 0.1248542868 -1.0081487377 H 1.0 -1.1521625312 -0.9424486746 0.3851824159 H 1.0 1.1479613478 -0.7066494074 -0.7319574853 H 1.0 1.1581067106 -0.3029284078 0.9692127068 H 1.0 1.1637857774 0.9846697772 -0.2491879301 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9092576 1.5395128 2 STRETCH 3 1 2.0548719 1.0873914 3 BEND 3 1 2 1.9418566 111.2601867 4 STRETCH 4 1 2.0549473 1.0874313 5 BEND 4 1 2 1.9318132 110.6847414 6 TORSION 4 1 2 3 2.0955090 120.0638231 7 STRETCH 5 1 2.0546052 1.0872503 8 BEND 5 1 2 1.9321076 110.7016111 9 TORSION 5 1 2 3 -2.1063604 -120.6855598 10 STRETCH 6 2 2.0553440 1.0876412 11 BEND 6 2 1 1.9249455 110.2912518 12 TORSION 6 2 1 3 -2.9891563 -171.2660390 13 STRETCH 7 2 2.0549860 1.0874518 14 BEND 7 2 1 1.9349346 110.8635865 15 TORSION 7 2 1 3 1.2288541 70.4081520 16 STRETCH 8 2 2.0540908 1.0869780 17 BEND 8 2 1 1.9435107 111.3549623 18 TORSION 8 2 1 3 -0.8974177 -51.4182458 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5395128 H 1 1.0873914 2 111.2601867 H 1 1.0874313 2 110.6847414 3 120.0638231 0 H 1 1.0872503 2 110.7016111 3 -120.6855598 0 H 2 1.0876412 1 110.2912518 3 -171.2660390 0 H 2 1.0874518 1 110.8635865 3 70.4081520 0 H 2 1.0869780 1 111.3549623 3 -51.4182458 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5395128 * 1.0873914 * 1.0874313 * 2 C 1.5395128 * 0.0000000 2.1832442 * 2.1760714 * 3 H 1.0873914 * 2.1832442 * 0.0000000 1.7592515 * 4 H 1.0874313 * 2.1760714 * 1.7592515 * 0.0000000 5 H 1.0872503 * 2.1761476 * 1.7644822 * 1.7551389 * 6 H 2.1712733 * 1.0876412 * 3.0744028 2.4634987 * 7 H 2.1783309 * 1.0874518 * 2.5993084 * 3.0726084 8 H 2.1841137 * 1.0869780 * 2.4898548 * 2.5864202 * H H H H 1 C 1.0872503 * 2.1712733 * 2.1783309 * 2.1841137 * 2 C 2.1761476 * 1.0876412 * 1.0874518 * 1.0869780 * 3 H 1.7644822 * 3.0744028 2.5993084 * 2.4898548 * 4 H 1.7551389 * 2.4634987 * 3.0726084 2.5864202 * 5 H 0.0000000 2.5679121 * 2.4672701 * 3.0789329 6 H 2.5679121 * 0.0000000 1.7484489 * 1.7589421 * 7 H 2.4672701 * 1.7484489 * 0.0000000 1.7726933 * 8 H 3.0789329 1.7589421 * 1.7726933 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.87% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07747175E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9074 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 272.83%, TOTAL = 95.09% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305651094 -78.305651094 0.006515869 0.002675732 0.000000000 1.000000000 2 1 0 -78.305780595 -0.000129501 0.002967950 0.000882622 0.000000000 1.000000000 3 2 0 -78.305795208 -0.000014613 0.000115301 0.000044648 0.000000000 1.000000000 4 3 0 -78.305795241 -0.000000033 0.000041301 0.000010009 0.000000000 1.000000000 5 4 0 -78.305795243 -0.000000002 0.000001911 0.000000873 0.000000000 1.000000000 6 5 0 -78.305795243 0.000000000 0.000000650 0.000000223 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3057952425 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.99% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.96% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.84% NSERCH= 3 ENERGY= -78.3057952 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0011524 -0.0001410 0.0017962 2 C 6.0 -0.0007374 0.0052860 0.0014240 3 H 1.0 -0.0010117 0.0015314 -0.0003919 4 H 1.0 -0.0008361 -0.0010285 -0.0009418 5 H 1.0 -0.0006678 -0.0011247 -0.0003234 6 H 1.0 0.0007865 -0.0011804 0.0000589 7 H 1.0 0.0006137 -0.0040011 -0.0001021 8 H 1.0 0.0007004 0.0006584 -0.0015199 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5395128 0.0013646 2 STRETCH 3 1 1.0873914 0.0012839 3 BEND 3 1 2 111.2601867 0.0011978 4 STRETCH 4 1 1.0874313 0.0010521 5 BEND 4 1 2 110.6847414 0.0010233 6 TORSION 4 1 2 3 120.0638231 0.0021827 7 STRETCH 5 1 1.0872503 0.0010958 8 BEND 5 1 2 110.7016111 0.0006200 9 TORSION 5 1 2 3 -120.6855598 -0.0013908 10 STRETCH 6 2 1.0876412 0.0010038 11 BEND 6 2 1 110.2912518 0.0009560 12 TORSION 6 2 1 3 -171.2660390 -0.0017151 13 STRETCH 7 2 1.0874518 0.0012532 14 BEND 7 2 1 110.8635865 0.0003524 15 TORSION 7 2 1 3 70.4081520 0.0073862 16 STRETCH 8 2 1.0869780 0.0011977 17 BEND 8 2 1 111.3549623 0.0005869 18 TORSION 8 2 1 3 -51.4182458 -0.0025074 MAXIMUM GRADIENT = 0.0025074 RMS GRADIENT = 0.0012911 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003290720 PREDICTED ENERGY CHANGE WAS -0.0002920565 RATIO= 1.127 GDIIS STEP HAS LENGTH = 0.036584 RADIUS OF STEP TAKEN= 0.03658 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00010152 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1098.81%, TOTAL = 95.13% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7689336002 -0.0003171264 0.0011166431 C 6.0 0.7688230636 0.0007986334 -0.0004249602 H 1.0 -1.1572072583 0.8128881096 0.6073513501 H 1.0 -1.1485048815 0.1256604673 -1.0092940635 H 1.0 -1.1497954391 -0.9377488337 0.3968032465 H 1.0 1.1500692977 -0.6989272021 -0.7388441381 H 1.0 1.1544277893 -0.2974164613 0.9703591795 H 1.0 1.1523266323 0.9898107765 -0.2346112554 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9059412 1.5377578 2 STRETCH 3 1 2.0524024 1.0860846 3 BEND 3 1 2 1.9364015 110.9476360 4 STRETCH 4 1 2.0535285 1.0866805 5 BEND 4 1 2 1.9265295 110.3820112 6 TORSION 4 1 2 3 2.0866685 119.5572999 7 STRETCH 5 1 2.0531175 1.0864630 8 BEND 5 1 2 1.9300151 110.5817177 9 TORSION 5 1 2 3 -2.1022910 -120.4524002 10 STRETCH 6 2 2.0529662 1.0863829 11 BEND 6 2 1 1.9295906 110.5573970 12 TORSION 6 2 1 3 -2.9698854 -170.1618977 13 STRETCH 7 2 2.0528072 1.0862988 14 BEND 7 2 1 1.9325081 110.7245595 15 TORSION 7 2 1 3 1.2288541 70.4081520 16 STRETCH 8 2 2.0528230 1.0863072 17 BEND 8 2 1 1.9325454 110.7266943 18 TORSION 8 2 1 3 -0.8723337 -49.9810421 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5377578 H 1 1.0860846 2 110.9476360 H 1 1.0866805 2 110.3820112 3 119.5572999 0 H 1 1.0864630 2 110.5817177 3 -120.4524002 0 H 2 1.0863829 1 110.5573970 3 -170.1618977 0 H 2 1.0862988 1 110.7245595 3 70.4081520 0 H 2 1.0863072 1 110.7266943 3 -49.9810421 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5377578 * 1.0860846 * 1.0866805 * 2 C 1.5377578 * 0.0000000 2.1768037 * 2.1701506 * 3 H 1.0860846 * 2.1768037 * 0.0000000 1.7566730 * 4 H 1.0866805 * 2.1701506 * 1.7566730 * 0.0000000 5 H 1.0864630 * 2.1725005 * 1.7632683 * 1.7629381 * 6 H 2.1721349 * 1.0863829 * 3.0694222 2.4569353 * 7 H 2.1741707 * 1.0862988 * 2.5900208 * 3.0661898 8 H 2.1742037 * 1.0863072 * 2.4645790 * 2.5769585 * H H H H 1 C 1.0864630 * 2.1721349 * 2.1741707 * 2.1742037 * 2 C 2.1725005 * 1.0863829 * 1.0862988 * 1.0863072 * 3 H 1.7632683 * 3.0694222 2.5900208 * 2.4645790 * 4 H 1.7629381 * 2.4569353 * 3.0661898 2.5769585 * 5 H 0.0000000 2.5760645 * 2.4593570 * 3.0682139 6 H 2.5760645 * 0.0000000 1.7557351 * 1.7624108 * 7 H 2.4593570 * 1.7557351 * 0.0000000 1.7632107 * 8 H 3.0682139 1.7624108 * 1.7632107 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.12% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07997316E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9074 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.01% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305814819 -78.305814819 0.003417101 0.001499135 0.000000000 1.000000000 2 1 0 -78.305848325 -0.000033505 0.001513919 0.000499838 0.000000000 1.000000000 3 2 0 -78.305851914 -0.000003590 0.000066278 0.000027450 0.000000000 1.000000000 4 3 0 -78.305851924 -0.000000009 0.000023493 0.000006123 0.000000000 1.000000000 5 4 0 -78.305851924 -0.000000001 0.000000844 0.000000658 0.000000000 1.000000000 6 5 0 -78.305851924 0.000000000 0.000000303 0.000000154 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3058519243 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.93% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.89% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 252.44%, TOTAL = 95.09% NSERCH= 4 ENERGY= -78.3058519 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000021 -0.0004074 0.0016262 2 C 6.0 -0.0002255 0.0011511 -0.0005419 3 H 1.0 -0.0002118 0.0009161 -0.0011738 4 H 1.0 0.0004751 0.0002469 -0.0007285 5 H 1.0 0.0006009 -0.0005814 0.0007691 6 H 1.0 -0.0000978 -0.0004404 -0.0000817 7 H 1.0 -0.0001080 -0.0016103 -0.0001939 8 H 1.0 -0.0004351 0.0007255 0.0003246 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5377578 -0.0008660 2 STRETCH 3 1 1.0860846 0.0001064 3 BEND 3 1 2 110.9476360 0.0003778 4 STRETCH 4 1 1.0866805 0.0005401 5 BEND 4 1 2 110.3820112 -0.0014549 6 TORSION 4 1 2 3 119.5572999 -0.0002973 7 STRETCH 5 1 1.0864630 0.0005711 8 BEND 5 1 2 110.5817177 -0.0017556 9 TORSION 5 1 2 3 -120.4524002 0.0009285 10 STRETCH 6 2 1.0863829 0.0003049 11 BEND 6 2 1 110.5573970 -0.0004498 12 TORSION 6 2 1 3 -170.1618977 -0.0005060 13 STRETCH 7 2 1.0862988 0.0002304 14 BEND 7 2 1 110.7245595 -0.0004181 15 TORSION 7 2 1 3 70.4081520 0.0030646 16 STRETCH 8 2 1.0863072 0.0004369 17 BEND 8 2 1 110.7266943 -0.0012940 18 TORSION 8 2 1 3 -49.9810421 0.0009264 MAXIMUM GRADIENT = 0.0017556 RMS GRADIENT = 0.0007879 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000566817 PREDICTED ENERGY CHANGE WAS -0.0000772228 RATIO= 0.734 GDIIS STEP HAS LENGTH = 0.008335 RADIUS OF STEP TAKEN= 0.00833 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000740 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.07% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7692186293 -0.0007098331 0.0010058275 C 6.0 0.7691603612 0.0011762836 -0.0000893968 H 1.0 -1.1563023042 0.8127912866 0.6077546057 H 1.0 -1.1522816307 0.1256085682 -1.0075185845 H 1.0 -1.1537507632 -0.9371446228 0.3939818791 H 1.0 1.1512719327 -0.6979795111 -0.7382044355 H 1.0 1.1558842458 -0.2968309044 0.9700395408 H 1.0 1.1558723074 0.9880013153 -0.2369647203 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9071179 1.5383805 2 STRETCH 3 1 2.0525609 1.0861685 3 BEND 3 1 2 1.9346245 110.8458199 4 STRETCH 4 1 2.0526072 1.0861929 5 BEND 4 1 2 1.9303556 110.6012302 6 TORSION 4 1 2 3 2.0861122 119.5254234 7 STRETCH 5 1 2.0520766 1.0859122 8 BEND 5 1 2 1.9341643 110.8194539 9 TORSION 5 1 2 3 -2.1039880 -120.5496333 10 STRETCH 6 2 2.0524565 1.0861132 11 BEND 6 2 1 1.9299797 110.5796918 12 TORSION 6 2 1 3 -2.9699552 -170.1658983 13 STRETCH 7 2 2.0523451 1.0860542 14 BEND 7 2 1 1.9338268 110.8001151 15 TORSION 7 2 1 3 1.2288541 70.4081520 16 STRETCH 8 2 2.0523154 1.0860385 17 BEND 8 2 1 1.9362196 110.9372126 18 TORSION 8 2 1 3 -0.8757678 -50.1778016 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5383805 H 1 1.0861685 2 110.8458199 H 1 1.0861929 2 110.6012302 3 119.5254234 0 H 1 1.0859122 2 110.8194539 3 -120.5496333 0 H 2 1.0861132 1 110.5796918 3 -170.1658983 0 H 2 1.0860542 1 110.8001151 3 70.4081520 0 H 2 1.0860385 1 110.9372126 3 -50.1778016 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5383805 * 1.0861685 * 1.0861929 * 2 C 1.5383805 * 0.0000000 2.1761433 * 2.1730937 * 3 H 1.0861685 * 2.1761433 * 0.0000000 1.7553757 * 4 H 1.0861929 * 2.1730937 * 1.7553757 * 0.0000000 5 H 1.0859122 * 2.1756207 * 1.7629467 * 1.7588775 * 6 H 2.1727634 * 1.0861132 * 3.0690280 2.4611352 * 7 H 2.1754850 * 1.0860542 * 2.5901194 * 3.0686839 8 H 2.1771897 * 1.0860385 * 2.4678737 * 2.5816756 * H H H H 1 C 1.0859122 * 2.1727634 * 2.1754850 * 2.1771897 * 2 C 2.1756207 * 1.0861132 * 1.0860542 * 1.0860385 * 3 H 1.7629467 * 3.0690280 2.5901194 * 2.4678737 * 4 H 1.7588775 * 2.4611352 * 3.0686839 2.5816756 * 5 H 0.0000000 2.5791812 * 2.4650067 * 3.0722368 6 H 2.5791812 * 0.0000000 1.7547191 * 1.7589184 * 7 H 2.4650067 * 1.7547191 * 0.0000000 1.7628537 * 8 H 3.0722368 1.7589184 * 1.7628537 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.06% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07976028E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9074 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.96% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305864288 -78.305864288 0.000575855 0.000309936 0.000000000 1.000000000 2 1 0 -78.305865420 -0.000001132 0.000253118 0.000068759 0.000000000 1.000000000 3 2 0 -78.305865523 -0.000000103 0.000010354 0.000008235 0.000000000 1.000000000 4 3 0 -78.305865524 0.000000000 0.000002805 0.000001965 0.000000000 1.000000000 5 4 0 -78.305865524 0.000000000 0.000000262 0.000000229 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3058655239 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.88% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 798.74%, TOTAL = 95.16% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.04% NSERCH= 5 ENERGY= -78.3058655 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000040 -0.0013824 0.0013880 2 C 6.0 -0.0001335 0.0018952 0.0002713 3 H 1.0 -0.0001090 0.0010557 -0.0012309 4 H 1.0 -0.0000415 -0.0001155 -0.0000401 5 H 1.0 0.0000914 -0.0000660 0.0000687 6 H 1.0 0.0000279 0.0000707 0.0000134 7 H 1.0 0.0000415 -0.0016090 -0.0004873 8 H 1.0 0.0001191 0.0001514 0.0000169 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5383805 0.0000558 2 STRETCH 3 1 1.0861685 0.0001419 3 BEND 3 1 2 110.8458199 0.0001237 4 STRETCH 4 1 1.0861929 0.0000384 5 BEND 4 1 2 110.6012302 0.0000615 6 TORSION 4 1 2 3 119.5254234 0.0002298 7 STRETCH 5 1 1.0859122 0.0000494 8 BEND 5 1 2 110.8194539 -0.0002390 9 TORSION 5 1 2 3 -120.5496333 0.0000725 10 STRETCH 6 2 1.0861132 -0.0000448 11 BEND 6 2 1 110.5796918 0.0000960 12 TORSION 6 2 1 3 -170.1658983 0.0000808 13 STRETCH 7 2 1.0860542 0.0000210 14 BEND 7 2 1 110.8001151 0.0000712 15 TORSION 7 2 1 3 70.4081520 0.0032256 16 STRETCH 8 2 1.0860385 0.0001763 17 BEND 8 2 1 110.9372126 0.0001237 18 TORSION 8 2 1 3 -50.1778016 0.0000993 MAXIMUM GRADIENT = 0.0002390 RMS GRADIENT = 0.0001157 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000135996 PREDICTED ENERGY CHANGE WAS -0.0000128804 RATIO= 1.056 GDIIS STEP HAS LENGTH = 0.002260 RADIUS OF STEP TAKEN= 0.00226 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000047 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.02% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7691323053 -0.0008580868 0.0010351301 C 6.0 0.7691849701 0.0012924749 -0.0000600292 H 1.0 -1.1556386754 0.8126213519 0.6078245358 H 1.0 -1.1520616098 0.1263874214 -1.0073705709 H 1.0 -1.1547768065 -0.9369943995 0.3934366578 H 1.0 1.1509868380 -0.6984145903 -0.7379607060 H 1.0 1.1556749259 -0.2966834681 0.9701594162 H 1.0 1.1551882570 0.9879115766 -0.2376996228 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9070019 1.5383192 2 STRETCH 3 1 2.0521846 1.0859693 3 BEND 3 1 2 1.9339877 110.8093338 4 STRETCH 4 1 2.0525143 1.0861438 5 BEND 4 1 2 1.9302185 110.5933739 6 TORSION 4 1 2 3 2.0851355 119.4694627 7 STRETCH 5 1 2.0519431 1.0858415 8 BEND 5 1 2 1.9354431 110.8927231 9 TORSION 5 1 2 3 -2.1043647 -120.5712144 10 STRETCH 6 2 2.0526463 1.0862136 11 BEND 6 2 1 1.9295212 110.5534239 12 TORSION 6 2 1 3 -2.9705465 -170.1997745 13 STRETCH 7 2 2.0523243 1.0860432 14 BEND 7 2 1 1.9335497 110.7842374 15 TORSION 7 2 1 3 1.2288541 70.4081520 16 STRETCH 8 2 2.0518009 1.0857663 17 BEND 8 2 1 1.9357843 110.9122692 18 TORSION 8 2 1 3 -0.8765701 -50.2237682 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5383192 H 1 1.0859693 2 110.8093338 H 1 1.0861438 2 110.5933739 3 119.4694627 0 H 1 1.0858415 2 110.8927231 3 -120.5712144 0 H 2 1.0862136 1 110.5534239 3 -170.1997745 0 H 2 1.0860432 1 110.7842374 3 70.4081520 0 H 2 1.0857663 1 110.9122692 3 -50.2237682 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5383192 * 1.0859693 * 1.0861438 * 2 C 1.5383192 * 0.0000000 2.1754825 * 2.1729040 * 3 H 1.0859693 * 2.1754825 * 0.0000000 1.7549316 * 4 H 1.0861438 * 2.1729040 * 1.7549316 * 0.0000000 5 H 1.0858415 * 2.1764308 * 1.7627020 * 1.7587067 * 6 H 2.1724542 * 1.0862136 * 3.0683691 2.4610795 * 7 H 2.1752235 * 1.0860432 * 2.5892111 * 3.0684299 8 H 2.1766188 * 1.0857663 * 2.4668926 * 2.5803138 * H H H H 1 C 1.0858415 * 2.1724542 * 2.1752235 * 2.1766188 * 2 C 2.1764308 * 1.0862136 * 1.0860432 * 1.0857663 * 3 H 1.7627020 * 3.0683691 2.5892111 * 2.4668926 * 4 H 1.7587067 * 2.4610795 * 3.0684299 2.5803138 * 5 H 0.0000000 2.5794430 * 2.4659267 * 3.0723826 6 H 2.5794430 * 0.0000000 1.7547320 * 1.7589698 * 7 H 2.4659267 * 1.7547320 * 0.0000000 1.7632663 * 8 H 3.0723826 1.7589698 * 1.7632663 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.00% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07990297E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9074 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305865877 -78.305865877 0.000288318 0.000107733 0.000000000 1.000000000 2 1 0 -78.305866056 -0.000000179 0.000131845 0.000035193 0.000000000 1.000000000 3 2 0 -78.305866076 -0.000000020 0.000004523 0.000002057 0.000000000 1.000000000 4 3 0 -78.305866076 0.000000000 0.000001087 0.000000458 0.000000000 1.000000000 5 4 0 -78.305866076 0.000000000 0.000000087 0.000000048 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3058660756 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 247.43%, TOTAL = 95.10% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.07% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.95% NSERCH= 6 ENERGY= -78.3058661 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000532 -0.0015301 0.0015018 2 C 6.0 0.0000629 0.0024230 0.0003392 3 H 1.0 0.0000072 0.0009432 -0.0013526 4 H 1.0 -0.0000324 -0.0000915 0.0000141 5 H 1.0 -0.0000178 0.0000179 0.0000255 6 H 1.0 -0.0000072 -0.0000241 -0.0000420 7 H 1.0 -0.0000313 -0.0016971 -0.0004865 8 H 1.0 -0.0000346 -0.0000413 0.0000004 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5383192 -0.0000090 2 STRETCH 3 1 1.0859693 -0.0000518 3 BEND 3 1 2 110.8093338 0.0000197 4 STRETCH 4 1 1.0861438 -0.0000124 5 BEND 4 1 2 110.5933739 0.0000809 6 TORSION 4 1 2 3 119.4694627 0.0001710 7 STRETCH 5 1 1.0858415 0.0000001 8 BEND 5 1 2 110.8927231 0.0000391 9 TORSION 5 1 2 3 -120.5712144 0.0000583 10 STRETCH 6 2 1.0862136 0.0000415 11 BEND 6 2 1 110.5534239 -0.0000477 12 TORSION 6 2 1 3 -170.1997745 0.0000221 13 STRETCH 7 2 1.0860432 0.0000199 14 BEND 7 2 1 110.7842374 -0.0000886 15 TORSION 7 2 1 3 70.4081520 0.0033867 16 STRETCH 8 2 1.0857663 -0.0000499 17 BEND 8 2 1 110.9122692 -0.0000369 18 TORSION 8 2 1 3 -50.2237682 -0.0000178 MAXIMUM GRADIENT = 0.0001710 RMS GRADIENT = 0.0000582 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000005517 PREDICTED ENERGY CHANGE WAS -0.0000005382 RATIO= 1.025 GDIIS STEP HAS LENGTH = 0.001127 RADIUS OF STEP TAKEN= 0.00113 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000013 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.93% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7691671847 -0.0009334246 0.0010594214 C 6.0 0.7691594340 0.0013008739 -0.0000616491 H 1.0 -1.1554571355 0.8127359113 0.6077724190 H 1.0 -1.1517938011 0.1269924751 -1.0073697544 H 1.0 -1.1549787434 -0.9370479312 0.3932685258 H 1.0 1.1511482595 -0.6984999756 -0.7377012327 H 1.0 1.1559968903 -0.2964221138 0.9700521208 H 1.0 1.1551768169 0.9878665559 -0.2379023131 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9070198 1.5383286 2 STRETCH 3 1 2.0522272 1.0859919 3 BEND 3 1 2 1.9337327 110.7947243 4 STRETCH 4 1 2.0525049 1.0861388 5 BEND 4 1 2 1.9298980 110.5750102 6 TORSION 4 1 2 3 2.0842662 119.4196569 7 STRETCH 5 1 2.0518884 1.0858126 8 BEND 5 1 2 1.9356745 110.9059822 9 TORSION 5 1 2 3 -2.1047185 -120.5914884 10 STRETCH 6 2 2.0525495 1.0861624 11 BEND 6 2 1 1.9296972 110.5635036 12 TORSION 6 2 1 3 -2.9706202 -170.2040027 13 STRETCH 7 2 2.0522486 1.0860032 14 BEND 7 2 1 1.9338743 110.8028363 15 TORSION 7 2 1 3 1.2288541 70.4081520 16 STRETCH 8 2 2.0518018 1.0857668 17 BEND 8 2 1 1.9358549 110.9163169 18 TORSION 8 2 1 3 -0.8765845 -50.2245930 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5383286 H 1 1.0859919 2 110.7947243 H 1 1.0861388 2 110.5750102 3 119.4196569 0 H 1 1.0858126 2 110.9059822 3 -120.5914884 0 H 2 1.0861624 1 110.5635036 3 -170.2040027 0 H 2 1.0860032 1 110.8028363 3 70.4081520 0 H 2 1.0857668 1 110.9163169 3 -50.2245930 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5383286 * 1.0859919 * 1.0861388 * 2 C 1.5383286 * 0.0000000 2.1753248 * 2.1726779 * 3 H 1.0859919 * 2.1753248 * 0.0000000 1.7546913 * 4 H 1.0861388 * 2.1726779 * 1.7546913 * 0.0000000 5 H 1.0858126 * 2.1765833 * 1.7628828 * 1.7589712 * 6 H 2.1725510 * 1.0861624 * 3.0683158 2.4612397 * 7 H 2.1754349 * 1.0860032 * 2.5892659 * 3.0684483 8 H 2.1766782 * 1.0857668 * 2.4667521 * 2.5797864 * H H H H 1 C 1.0858126 * 2.1725510 * 2.1754349 * 2.1766782 * 2 C 2.1765833 * 1.0861624 * 1.0860032 * 1.0857668 * 3 H 1.7628828 * 3.0683158 2.5892659 * 2.4667521 * 4 H 1.7589712 * 2.4612397 * 3.0684483 2.5797864 * 5 H 0.0000000 2.5795774 * 2.4665136 * 3.0725382 6 H 2.5795774 * 0.0000000 1.7544548 * 1.7588767 * 7 H 2.4665136 * 1.7544548 * 0.0000000 1.7631086 * 8 H 3.0725382 1.7588767 * 1.7631086 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.91% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07991305E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9074 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 303.84%, TOTAL = 95.13% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305866169 -78.305866169 0.000138408 0.000047963 0.000000000 1.000000000 2 1 0 -78.305866209 -0.000000040 0.000061782 0.000016331 0.000000000 1.000000000 3 2 0 -78.305866214 -0.000000004 0.000002322 0.000001131 0.000000000 1.000000000 4 3 0 -78.305866214 0.000000000 0.000000935 0.000000239 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3058662136 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.04% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.99% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 245.30%, TOTAL = 95.19% NSERCH= 7 ENERGY= -78.3058662 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000238 -0.0016977 0.0015294 2 C 6.0 0.0000071 0.0024259 0.0003221 3 H 1.0 0.0000194 0.0009944 -0.0013861 4 H 1.0 -0.0000017 -0.0000177 0.0000197 5 H 1.0 -0.0000024 0.0000299 0.0000332 6 H 1.0 0.0000070 0.0000023 0.0000161 7 H 1.0 0.0000033 -0.0016886 -0.0005443 8 H 1.0 -0.0000086 -0.0000484 0.0000099 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5383286 0.0000098 2 STRETCH 3 1 1.0859919 -0.0000362 3 BEND 3 1 2 110.7947243 -0.0000197 4 STRETCH 4 1 1.0861388 -0.0000198 5 BEND 4 1 2 110.5750102 0.0000192 6 TORSION 4 1 2 3 119.4196569 0.0000290 7 STRETCH 5 1 1.0858126 -0.0000129 8 BEND 5 1 2 110.9059822 0.0000154 9 TORSION 5 1 2 3 -120.5914884 0.0000808 10 STRETCH 6 2 1.0861624 -0.0000099 11 BEND 6 2 1 110.5635036 0.0000229 12 TORSION 6 2 1 3 -170.2040027 -0.0000181 13 STRETCH 7 2 1.0860032 -0.0000222 14 BEND 7 2 1 110.8028363 0.0000199 15 TORSION 7 2 1 3 70.4081520 0.0034033 16 STRETCH 8 2 1.0857668 -0.0000492 17 BEND 8 2 1 110.9163169 0.0000194 18 TORSION 8 2 1 3 -50.2245930 -0.0000032 MAXIMUM GRADIENT = 0.0000808 RMS GRADIENT = 0.0000288 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7691671847 -0.0009334246 0.0010594214 C 6.0 0.7691594340 0.0013008739 -0.0000616491 H 1.0 -1.1554571355 0.8127359113 0.6077724190 H 1.0 -1.1517938011 0.1269924751 -1.0073697544 H 1.0 -1.1549787434 -0.9370479312 0.3932685258 H 1.0 1.1511482595 -0.6984999756 -0.7377012327 H 1.0 1.1559968903 -0.2964221138 0.9700521208 H 1.0 1.1551768169 0.9878665559 -0.2379023131 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9070198 1.5383286 2 STRETCH 3 1 2.0522272 1.0859919 3 BEND 3 1 2 1.9337327 110.7947243 4 STRETCH 4 1 2.0525049 1.0861388 5 BEND 4 1 2 1.9298980 110.5750102 6 TORSION 4 1 2 3 2.0842662 119.4196569 7 STRETCH 5 1 2.0518884 1.0858126 8 BEND 5 1 2 1.9356745 110.9059822 9 TORSION 5 1 2 3 -2.1047185 -120.5914884 10 STRETCH 6 2 2.0525495 1.0861624 11 BEND 6 2 1 1.9296972 110.5635036 12 TORSION 6 2 1 3 -2.9706202 -170.2040027 13 STRETCH 7 2 2.0522486 1.0860032 14 BEND 7 2 1 1.9338743 110.8028363 15 TORSION 7 2 1 3 1.2288541 70.4081520 16 STRETCH 8 2 2.0518018 1.0857668 17 BEND 8 2 1 1.9358549 110.9163169 18 TORSION 8 2 1 3 -0.8765845 -50.2245930 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5383286 H 1 1.0859919 2 110.7947243 H 1 1.0861388 2 110.5750102 3 119.4196569 0 H 1 1.0858126 2 110.9059822 3 -120.5914884 0 H 2 1.0861624 1 110.5635036 3 -170.2040027 0 H 2 1.0860032 1 110.8028363 3 70.4081520 0 H 2 1.0857668 1 110.9163169 3 -50.2245930 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5383286 * 1.0859919 * 1.0861388 * 2 C 1.5383286 * 0.0000000 2.1753248 * 2.1726779 * 3 H 1.0859919 * 2.1753248 * 0.0000000 1.7546913 * 4 H 1.0861388 * 2.1726779 * 1.7546913 * 0.0000000 5 H 1.0858126 * 2.1765833 * 1.7628828 * 1.7589712 * 6 H 2.1725510 * 1.0861624 * 3.0683158 2.4612397 * 7 H 2.1754349 * 1.0860032 * 2.5892659 * 3.0684483 8 H 2.1766782 * 1.0857668 * 2.4667521 * 2.5797864 * H H H H 1 C 1.0858126 * 2.1725510 * 2.1754349 * 2.1766782 * 2 C 2.1765833 * 1.0861624 * 1.0860032 * 1.0857668 * 3 H 1.7628828 * 3.0683158 2.5892659 * 2.4667521 * 4 H 1.7589712 * 2.4612397 * 3.0684483 2.5797864 * 5 H 0.0000000 2.5795774 * 2.4665136 * 3.0725382 6 H 2.5795774 * 0.0000000 1.7544548 * 1.7588767 * 7 H 2.4665136 * 1.7544548 * 0.0000000 1.7631086 * 8 H 3.0725382 1.7588767 * 1.7631086 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2663229154 ELECTRONIC ENERGY = -120.5721891290 TOTAL ENERGY = -78.3058662136 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0354 -11.0351 -0.9808 -0.8122 -0.5727 A A A A A 1 C 1 S 0.706329 -0.696463 -0.165530 -0.145589 0.000341 2 C 1 S 0.030881 -0.022547 0.454696 0.437593 -0.001150 3 C 1 X 0.002644 0.003321 0.058380 -0.148209 0.000179 4 C 1 Y 0.000022 -0.000013 0.000336 0.000458 0.380318 5 C 1 Z -0.000029 0.000024 -0.000585 -0.000598 -0.125743 6 C 2 S -0.695747 -0.707034 -0.165530 0.145588 -0.000353 7 C 2 S -0.030538 -0.023010 0.454695 -0.437588 0.001190 8 C 2 X 0.002694 -0.003281 -0.058375 -0.148224 0.000203 9 C 2 Y 0.000035 0.000027 -0.000636 0.000780 0.379381 10 C 2 Z 0.000010 0.000014 -0.000264 0.000319 -0.129145 11 H 3 S -0.005046 0.004882 0.111680 0.169164 0.178360 12 H 4 S -0.005050 0.004885 0.111860 0.169007 0.133442 13 H 5 S -0.005047 0.004877 0.111733 0.169008 -0.311827 14 H 6 S 0.004976 0.004961 0.111862 -0.169001 -0.129381 15 H 7 S 0.004972 0.004958 0.111677 -0.169161 -0.182196 16 H 8 S 0.004973 0.004953 0.111734 -0.169025 0.311583 6 7 8 9 10 -0.5711 -0.4716 -0.4612 -0.4592 0.6527 A A A A A 1 C 1 S 0.000283 0.021650 0.000701 -0.000066 -0.000668 2 C 1 S -0.001058 -0.091355 -0.002906 0.000173 0.004456 3 C 1 X 0.000697 -0.540558 -0.010943 -0.001286 -0.004988 4 C 1 Y -0.127893 -0.008096 0.385484 0.126471 0.191003 5 C 1 Z -0.380476 0.001224 -0.128618 0.386595 0.692688 6 C 2 S 0.000306 0.021658 0.000706 0.000140 -0.001012 7 C 2 S -0.001136 -0.091385 -0.002917 -0.000483 0.006473 8 C 2 X -0.000949 0.540555 0.010919 -0.000225 0.003225 9 C 2 Y -0.127389 0.007369 -0.384615 -0.133005 0.259842 10 C 2 Z -0.380399 -0.003309 0.130472 -0.384690 0.670633 11 H 3 S -0.258558 0.139426 0.222410 0.321324 -0.577597 12 H 4 S 0.282698 0.140965 0.171974 -0.352200 0.656949 13 H 5 S -0.024302 0.152015 -0.385365 0.030840 -0.087023 14 H 6 S 0.284450 0.140219 0.166192 0.355415 0.659008 15 H 7 S -0.255769 0.140076 0.227528 -0.317510 -0.575670 16 H 8 S -0.028828 0.152098 -0.384658 -0.036802 -0.091454 11 12 13 14 15 0.6551 0.6866 0.7369 0.7817 0.7889 A A A A A 1 C 1 S -0.004041 -0.093804 -0.149676 -0.178230 -0.027091 2 C 1 S 0.023761 0.538711 0.969280 1.136124 0.172717 3 C 1 X 0.023172 0.985792 -0.440804 -0.183389 -0.018346 4 C 1 Y -0.693790 0.020776 -0.013671 0.044724 -0.241468 5 C 1 Z 0.196708 0.002167 -0.002522 0.116038 -0.807666 6 C 2 S 0.004041 0.093878 -0.149554 0.178261 0.027251 7 C 2 S -0.023783 -0.539184 0.968533 -1.136335 -0.173753 8 C 2 X 0.023119 0.985576 0.441263 -0.183590 -0.018294 9 C 2 Y -0.673683 0.015589 0.009554 -0.036119 0.294563 10 C 2 Z 0.255528 -0.012918 -0.009805 -0.117889 0.789164 11 H 3 S 0.423632 0.057422 -0.511981 -0.622590 0.466469 12 H 4 S 0.285370 0.070571 -0.521297 -0.446091 -0.706737 13 H 5 S -0.716814 0.090755 -0.533322 -0.542196 0.002262 14 H 6 S -0.281248 -0.068886 -0.520570 0.445356 0.710652 15 H 7 S -0.426746 -0.058606 -0.512215 0.620225 -0.459212 16 H 8 S 0.715771 -0.090505 -0.533267 0.545618 -0.011675 16 0.7932 A 1 C 1 S 0.002192 2 C 1 S -0.014265 3 C 1 X 0.007018 4 C 1 Y -0.819321 5 C 1 Z 0.240863 6 C 2 S 0.002685 7 C 2 S -0.017391 8 C 2 X -0.007294 9 C 2 Y 0.799275 10 C 2 Z -0.302887 11 H 3 S 0.425738 12 H 4 S 0.275530 13 H 5 S -0.676732 14 H 6 S 0.267458 15 H 7 S 0.435980 16 H 8 S -0.674598 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.3454351021 TWO ELECTRON ENERGY = 67.7732459731 NUCLEAR REPULSION ENERGY = 42.2663229154 ------------------ TOTAL ENERGY = -78.3058662136 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7732459731 NUCLEUS-ELECTRON POTENTIAL ENERGY = -266.0184680081 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2663229154 ------------------ TOTAL POTENTIAL ENERGY = -155.9788991196 TOTAL KINETIC ENERGY = 77.6730329060 VIRIAL RATIO (V/T) = 2.0081474005 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.016488 0.986486 0.721398 0.577749 0.560454 2 0.986264 1.016709 0.721397 0.577759 0.560967 3 -0.000466 -0.000525 0.092739 0.140957 0.095376 4 -0.000466 -0.000525 0.093126 0.140705 0.053115 5 -0.000466 -0.000525 0.092738 0.140575 0.290552 6 -0.000451 -0.000540 0.093135 0.140702 0.049930 7 -0.000451 -0.000540 0.092733 0.140951 0.099519 8 -0.000452 -0.000540 0.092734 0.140601 0.290086 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.561722 0.835501 0.457831 0.457296 2 0.561112 0.835489 0.457284 0.457947 3 0.198887 0.051368 0.117977 0.245420 4 0.238214 0.052481 0.070818 0.294447 5 0.001782 0.060659 0.353883 0.002225 6 0.241176 0.051951 0.066149 0.299884 7 0.194604 0.051831 0.123474 0.239608 8 0.002502 0.060720 0.352585 0.003173 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18138 1.01076 3 C 1 X 0.96440 1.00076 4 C 1 Y 1.01814 1.04296 5 C 1 Z 1.01901 1.04402 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18137 1.01076 8 C 2 X 0.96440 1.00076 9 C 2 Y 1.01830 1.04317 10 C 2 Z 1.01885 1.04382 11 H 3 S 0.94173 0.97210 12 H 4 S 0.94191 0.97224 13 H 5 S 0.94142 0.97183 14 H 6 S 0.94194 0.97226 15 H 7 S 0.94173 0.97209 16 H 8 S 0.94141 0.97183 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7192961 2 0.3621777 4.7193073 3 0.3848793 -0.0204464 0.6239165 4 0.3847082 -0.0205357 -0.0223257 0.6246829 5 0.3851999 -0.0203590 -0.0218351 -0.0220558 0.6229792 6 -0.0205415 0.3846857 0.0018318 -0.0031656 -0.0012266 7 -0.0204391 0.3848831 -0.0012038 0.0018310 -0.0030852 8 -0.0203566 0.3852165 -0.0030834 -0.0012251 0.0018053 6 7 8 6 0.6247529 7 -0.0223392 0.6239053 8 -0.0220606 -0.0218223 0.6229361 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.174924 -0.174924 6.083826 -0.083826 2 C 6.174929 -0.174929 6.083831 -0.083831 3 H 0.941733 0.058267 0.972096 0.027904 4 H 0.941914 0.058086 0.972239 0.027761 5 H 0.941423 0.058577 0.971834 0.028166 6 H 0.941937 0.058063 0.972256 0.027744 7 H 0.941730 0.058270 0.972092 0.027908 8 H 0.941410 0.058590 0.971826 0.028174 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.538 1.009 1 3 1.086 0.984 1 4 1.086 0.984 1 5 1.086 0.984 2 6 1.086 0.984 2 7 1.086 0.984 2 8 1.086 0.984 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.968 3.968 0.000 2 C 3.968 3.968 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000003 -0.000994 -0.002718 0.002894 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.14% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3058662136 -2.382394299E-05-1.697735945E-03 1.529384502E-03 7.066219870E-06 2.425943047E-03 3.221176961E-04 1.936001251E-05 9.943720410E-04-1.386087131E-03-1.732694232E-06 -1.773025134E-05 1.974877079E-05-2.444804394E-06 2.985029139E-05 3.318285533E-05 6.952907459E-06 2.260381480E-06 1.606096985E-05 3.259645855E-06-1.688596424E-03 -5.443285689E-04-8.637344738E-06-4.836314069E-05 9.920905861E-06 -2.906455388E-06-9.944914674E-04-2.717549686E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.12% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 10.40140 COORD 2= 0.00000 HAS ENERGY VALUE -78.3058662136 C -0.7691671847 -0.0009334246 0.0010594214 C 0.7691594340 0.0013008739 -0.0000616491 H -1.1554571355 0.8127359113 0.6077724190 H -1.1517938011 0.1269924751 -1.0073697544 H -1.1549787434 -0.9370479312 0.3932685258 H 1.1511482595 -0.6984999756 -0.7377012327 H 1.1559968903 -0.2964221138 0.9700521208 H 1.1551768169 0.9878665559 -0.2379023131 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00815939 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003164 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.2822825 73.4693760 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7658631615 -0.0003775322 -0.0001370400 C 6.0 0.7656795301 0.0160969540 0.0047210918 H 1.0 -1.1756605183 0.7967386009 0.6620792256 H 1.0 -1.1635893531 0.1693341075 -1.0272361726 H 1.0 -1.1557532328 -0.9799168502 0.3608154031 H 1.0 1.1754789406 -0.7813158085 -0.6571366838 H 1.0 1.1661410289 -0.3876447128 0.9631281278 H 1.0 1.1555696015 0.9956362721 -0.3562313514 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.2822825 73.4693760 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 73.4693760 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.08% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04874289E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.97% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.293830642 -78.293830642 0.019918407 0.009858302 0.000000000 1.000000000 2 1 0 -78.295076456 -0.001245814 0.009786900 0.003532769 0.000000000 1.000000000 3 2 0 -78.295218283 -0.000141827 0.000575396 0.000462199 0.000000000 1.000000000 4 3 0 -78.295219207 -0.000000923 0.000174126 0.000070083 0.000000000 1.000000000 5 4 0 -78.295219262 -0.000000055 0.000014924 0.000013171 0.000000000 1.000000000 6 5 0 -78.295219263 -0.000000001 0.000004310 0.000001736 0.000000000 1.000000000 7 6 0 -78.295219263 0.000000000 0.000000621 0.000000280 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2952192626 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 242.70%, TOTAL = 95.17% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.14% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.02% NSERCH= 0 ENERGY= -78.2952193 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0292494 0.0003094 0.0000094 2 C 6.0 -0.0295773 0.0383303 0.0104241 3 H 1.0 -0.0085716 0.0167167 0.0136511 4 H 1.0 -0.0084150 0.0030283 -0.0216447 5 H 1.0 -0.0084428 -0.0207073 0.0077795 6 H 1.0 0.0160259 -0.0222848 0.0038027 7 H 1.0 0.0080970 -0.0365243 0.0073872 8 H 1.0 0.0016343 0.0211317 -0.0214092 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0038121 2 STRETCH 3 1 1.1143870 0.0232215 3 BEND 3 1 2 110.9854990 0.0000713 4 STRETCH 4 1 1.1144150 0.0234132 5 BEND 4 1 2 110.9869450 0.0001465 6 TORSION 4 1 2 3 119.9932530 0.0010619 7 STRETCH 5 1 1.1143600 0.0236758 8 BEND 5 1 2 110.9948120 0.0003556 9 TORSION 5 1 2 3 -120.0061940 0.0002773 10 STRETCH 6 2 1.1143870 0.0195809 11 BEND 6 2 1 110.9854990 0.0198138 12 TORSION 6 2 1 3 179.9743770 -0.0338258 13 STRETCH 7 2 1.1144150 0.0224951 14 BEND 7 2 1 110.9869450 -0.0007435 15 TORSION 7 2 1 3 73.4693760 0.0605398 16 STRETCH 8 2 1.1143600 0.0260816 17 BEND 8 2 1 110.9948120 -0.0170318 18 TORSION 8 2 1 3 -59.9938060 -0.0250167 MAXIMUM GRADIENT = 0.0338258 RMS GRADIENT = 0.0177745 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.267833 RADIUS OF STEP TAKEN= 0.26783 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00481111 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000964 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.00% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7682863296 -0.0049396405 -0.0012923161 C 6.0 0.7687039529 0.0157980776 0.0066573816 H 1.0 -1.1676451610 0.7898604757 0.6062743204 H 1.0 -1.1499110876 0.1221024400 -1.0002663192 H 1.0 -1.1417870929 -0.9382415001 0.3836171540 H 1.0 1.0788311632 -0.7162854852 -0.7287371468 H 1.0 1.1582004064 -0.3355844721 0.9488459523 H 1.0 1.2173392018 0.9488590649 -0.2736148086 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9047939 1.5371507 2 STRETCH 3 1 2.0355885 1.0771870 3 BEND 3 1 2 1.9367418 110.9671305 4 STRETCH 4 1 2.0350571 1.0769058 5 BEND 4 1 2 1.9364292 110.9492232 6 TORSION 4 1 2 3 2.0900298 119.7498892 7 STRETCH 5 1 2.0341657 1.0764342 8 BEND 5 1 2 1.9356272 110.9032680 9 TORSION 5 1 2 3 -2.0956124 -120.0697449 10 STRETCH 6 2 2.0466095 1.0830191 11 BEND 6 2 1 1.8480272 105.8841572 12 TORSION 6 2 1 3 -3.0067368 -172.2733276 13 STRETCH 7 2 2.0378368 1.0783768 14 BEND 7 2 1 1.9404287 111.1783732 15 TORSION 7 2 1 3 1.2822825 73.4693760 16 STRETCH 8 2 2.0268834 1.0725805 17 BEND 8 2 1 2.0137585 115.3798613 18 TORSION 8 2 1 3 -0.9470225 -54.2603901 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5371507 H 1 1.0771870 2 110.9671305 H 1 1.0769058 2 110.9492232 3 119.7498892 0 H 1 1.0764342 2 110.9032680 3 -120.0697449 0 H 2 1.0830191 1 105.8841572 3 -172.2733276 0 H 2 1.0783768 1 111.1783732 3 73.4693760 0 H 2 1.0725805 1 115.3798613 3 -54.2603901 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5371507 * 1.0771870 * 1.0769058 * 2 C 1.5371507 * 0.0000000 2.1698297 * 2.1693961 * 3 H 1.0771870 * 2.1698297 * 0.0000000 1.7398816 * 4 H 1.0769058 * 2.1693961 * 1.7398816 * 0.0000000 5 H 1.0764342 * 2.1684709 * 1.7425789 * 1.7434244 * 6 H 2.1087987 * 1.0830191 * 3.0161875 2.3966465 * 7 H 2.1733476 * 1.0783768 * 2.6064419 * 3.0554696 8 H 2.2195946 * 1.0725805 * 2.5470838 * 2.6106365 * H H H H 1 C 1.0764342 * 2.1087987 * 2.1733476 * 2.2195946 * 2 C 2.1684709 * 1.0830191 * 1.0783768 * 1.0725805 * 3 H 1.7425789 * 3.0161875 2.6064419 * 2.5470838 * 4 H 1.7434244 * 2.3966465 * 3.0554696 2.6106365 * 5 H 0.0000000 2.4935401 * 2.4438948 * 3.0916952 6 H 2.4935401 * 0.0000000 1.7220679 * 1.7317700 * 7 H 2.4438948 * 1.7220679 * 0.0000000 1.7741767 * 8 H 3.0916952 1.7317700 * 1.7741767 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.98% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09096875E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 301.23%, TOTAL = 95.20% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302180745 -78.302180745 0.016756388 0.007851417 0.000000000 1.000000000 2 1 0 -78.303314788 -0.001134043 0.007382306 0.002498425 0.000000000 1.000000000 3 2 0 -78.303414842 -0.000100055 0.000736723 0.000467911 0.000000000 1.000000000 4 3 0 -78.303415578 -0.000000736 0.000087725 0.000034654 0.000000000 1.000000000 5 4 0 -78.303415598 -0.000000020 0.000021686 0.000009164 0.000000000 1.000000000 6 5 0 -78.303415599 -0.000000001 0.000002026 0.000000875 0.000000000 1.000000000 7 6 0 -78.303415599 0.000000000 0.000000686 0.000000188 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3034155991 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.09% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.06% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.39%, TOTAL = 95.26% NSERCH= 1 ENERGY= -78.3034156 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0058188 -0.0137384 -0.0045000 2 C 6.0 0.0070410 0.0316455 0.0128115 3 H 1.0 0.0042530 -0.0055554 -0.0054630 4 H 1.0 0.0018099 -0.0011277 0.0080355 5 H 1.0 0.0007953 0.0081238 -0.0027190 6 H 1.0 -0.0070828 0.0009872 0.0028587 7 H 1.0 -0.0023114 -0.0062599 -0.0088464 8 H 1.0 0.0013138 -0.0140750 -0.0021774 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5371507 -0.0008494 2 STRETCH 3 1 1.0771870 -0.0087571 3 BEND 3 1 2 110.9671305 -0.0022144 4 STRETCH 4 1 1.0769058 -0.0082284 5 BEND 4 1 2 110.9492232 0.0024098 6 TORSION 4 1 2 3 119.7498892 0.0001658 7 STRETCH 5 1 1.0764342 -0.0082918 8 BEND 5 1 2 110.9032680 0.0045024 9 TORSION 5 1 2 3 -120.0697449 0.0011540 10 STRETCH 6 2 1.0830191 -0.0046367 11 BEND 6 2 1 105.8841572 -0.0123095 12 TORSION 6 2 1 3 -172.2733276 -0.0025202 13 STRETCH 7 2 1.0783768 -0.0065243 14 BEND 7 2 1 111.1783732 -0.0001843 15 TORSION 7 2 1 3 73.4693760 0.0170186 16 STRETCH 8 2 1.0725805 -0.0111257 17 BEND 8 2 1 115.3798613 0.0131938 18 TORSION 8 2 1 3 -54.2603901 -0.0113508 MAXIMUM GRADIENT = 0.0131938 RMS GRADIENT = 0.0070509 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0081963365 PREDICTED ENERGY CHANGE WAS -0.0099680434 RATIO= 0.822 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.087134 RADIUS OF STEP TAKEN= 0.08713 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00066749 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000037 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7695783586 -0.0015566444 -0.0000030521 C 6.0 0.7690465558 0.0089747105 0.0035141786 H 1.0 -1.1733016135 0.8066063293 0.6019187470 H 1.0 -1.1466586541 0.1185034344 -1.0097683981 H 1.0 -1.1336023236 -0.9417031253 0.3986427374 H 1.0 1.1126383042 -0.7122770083 -0.7327097580 H 1.0 1.1618140925 -0.3354802095 0.9531761167 H 1.0 1.1854422786 0.9760250122 -0.2530657586 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9076554 1.5386650 2 STRETCH 3 1 2.0514017 1.0855550 3 BEND 3 1 2 1.9450009 111.4403414 4 STRETCH 4 1 2.0494862 1.0845414 5 BEND 4 1 2 1.9273513 110.4290946 6 TORSION 4 1 2 3 2.0890990 119.6965552 7 STRETCH 5 1 2.0486822 1.0841159 8 BEND 5 1 2 1.9186340 109.9296317 9 TORSION 5 1 2 3 -2.0995560 -120.2956949 10 STRETCH 6 2 2.0530159 1.0864092 11 BEND 6 2 1 1.8861602 108.0690170 12 TORSION 6 2 1 3 -2.9862790 -171.1011832 13 STRETCH 7 2 2.0482167 1.0838696 14 BEND 7 2 1 1.9414164 111.2349676 15 TORSION 7 2 1 3 1.2822825 73.4693760 16 STRETCH 8 2 2.0478956 1.0836997 17 BEND 8 2 1 1.9712019 112.9415497 18 TORSION 8 2 1 3 -0.9002861 -51.5825916 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5386650 H 1 1.0855550 2 111.4403414 H 1 1.0845414 2 110.4290946 3 119.6965552 0 H 1 1.0841159 2 109.9296317 3 -120.2956949 0 H 2 1.0864092 1 108.0690170 3 -171.1011832 0 H 2 1.0838696 1 111.2349676 3 73.4693760 0 H 2 1.0836997 1 112.9415497 3 -51.5825916 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5386650 * 1.0855550 * 1.0845414 * 2 C 1.5386650 * 0.0000000 2.1833508 * 2.1699458 * 3 H 1.0855550 * 2.1833508 * 0.0000000 1.7526354 * 4 H 1.0845414 * 2.1699458 * 1.7526354 * 0.0000000 5 H 1.0841159 * 2.1633279 * 1.7605349 * 1.7629040 * 6 H 2.1411964 * 1.0864092 * 3.0518455 2.4230931 * 7 H 2.1795257 * 1.0838696 * 2.6230724 * 3.0640331 8 H 2.2004119 * 1.0836997 * 2.5146320 * 2.5974289 * H H H H 1 C 1.0841159 * 2.1411964 * 2.1795257 * 2.2004119 * 2 C 2.1633279 * 1.0864092 * 1.0838696 * 1.0836997 * 3 H 1.7605349 * 3.0518455 2.6230724 * 2.5146320 * 4 H 1.7629040 * 2.4230931 * 3.0640331 2.5974289 * 5 H 0.0000000 2.5255082 * 2.4380217 * 3.0790214 6 H 2.5255082 * 0.0000000 1.7281798 * 1.7566225 * 7 H 2.4380217 * 1.7281798 * 0.0000000 1.7820280 * 8 H 3.0790214 1.7566225 * 1.7820280 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.22% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08178472E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.12% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304836030 -78.304836030 0.007584832 0.003423186 0.000000000 1.000000000 2 1 0 -78.305005071 -0.000169040 0.003525803 0.001212955 0.000000000 1.000000000 3 2 0 -78.305022810 -0.000017739 0.000188766 0.000079358 0.000000000 1.000000000 4 3 0 -78.305022888 -0.000000078 0.000051429 0.000016321 0.000000000 1.000000000 5 4 0 -78.305022892 -0.000000004 0.000007050 0.000003238 0.000000000 1.000000000 6 5 0 -78.305022892 0.000000000 0.000001106 0.000000383 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3050228919 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.04% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.01% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 251.18%, TOTAL = 95.20% NSERCH= 2 ENERGY= -78.3050229 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0023472 -0.0064159 -0.0022465 2 C 6.0 0.0013299 0.0159197 0.0073605 3 H 1.0 -0.0000295 0.0004239 -0.0017381 4 H 1.0 0.0008275 0.0006114 0.0010967 5 H 1.0 0.0018089 0.0011021 0.0005738 6 H 1.0 -0.0025997 -0.0022568 0.0022489 7 H 1.0 -0.0000307 -0.0070665 -0.0046531 8 H 1.0 0.0010408 -0.0023178 -0.0026422 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5386650 -0.0002251 2 STRETCH 3 1 1.0855550 -0.0006372 3 BEND 3 1 2 111.4403414 0.0005807 4 STRETCH 4 1 1.0845414 -0.0012411 5 BEND 4 1 2 110.4290946 -0.0008769 6 TORSION 4 1 2 3 119.6965552 -0.0014086 7 STRETCH 5 1 1.0841159 -0.0013521 8 BEND 5 1 2 109.9296317 -0.0029568 9 TORSION 5 1 2 3 -120.2956949 0.0018320 10 STRETCH 6 2 1.0864092 -0.0008479 11 BEND 6 2 1 108.0690170 -0.0050683 12 TORSION 6 2 1 3 -171.1011832 -0.0062015 13 STRETCH 7 2 1.0838696 -0.0018423 14 BEND 7 2 1 111.2349676 0.0012691 15 TORSION 7 2 1 3 73.4693760 0.0157211 16 STRETCH 8 2 1.0836997 -0.0010428 17 BEND 8 2 1 112.9415497 0.0031697 18 TORSION 8 2 1 3 -51.5825916 -0.0059499 MAXIMUM GRADIENT = 0.0062015 RMS GRADIENT = 0.0027429 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0016072928 PREDICTED ENERGY CHANGE WAS -0.0012228501 RATIO= 1.314 NR STEP HAS LENGTH = 0.093060 RADIUS OF STEP TAKEN= 0.09306 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00069898 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000023 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.18% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7697785655 0.0003810047 0.0019802432 C 6.0 0.7701422067 0.0028231073 0.0003059235 H 1.0 -1.1666477311 0.8234016033 0.5916637295 H 1.0 -1.1536406404 0.0963537376 -1.0111193708 H 1.0 -1.1528772396 -0.9333254706 0.4069198856 H 1.0 1.1486569678 -0.6873246676 -0.7502594272 H 1.0 1.1577565271 -0.3284976499 0.9611702199 H 1.0 1.1624223031 0.9912417101 -0.2255959634 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9100339 1.5399236 2 STRETCH 3 1 2.0550236 1.0874717 3 BEND 3 1 2 1.9437153 111.3666853 4 STRETCH 4 1 2.0553165 1.0876266 5 BEND 4 1 2 1.9302706 110.5963590 6 TORSION 4 1 2 3 2.0967885 120.1371323 7 STRETCH 5 1 2.0549835 1.0874505 8 BEND 5 1 2 1.9327014 110.7356346 9 TORSION 5 1 2 3 -2.1115248 -120.9814573 10 STRETCH 6 2 2.0553113 1.0876239 11 BEND 6 2 1 1.9259808 110.3505684 12 TORSION 6 2 1 3 -2.9359872 -168.2196745 13 STRETCH 7 2 2.0556177 1.0877861 14 BEND 7 2 1 1.9335918 110.7866499 15 TORSION 7 2 1 3 1.2822825 73.4693760 16 STRETCH 8 2 2.0544084 1.0871461 17 BEND 8 2 1 1.9417473 111.2539232 18 TORSION 8 2 1 3 -0.8454133 -48.4386113 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5399236 H 1 1.0874717 2 111.3666853 H 1 1.0876266 2 110.5963590 3 120.1371323 0 H 1 1.0874505 2 110.7356346 3 -120.9814573 0 H 2 1.0876239 1 110.3505684 3 -168.2196745 0 H 2 1.0877861 1 110.7866499 3 73.4693760 0 H 2 1.0871461 1 111.2539232 3 -48.4386113 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5399236 * 1.0874717 * 1.0876266 * 2 C 1.5399236 * 0.0000000 2.1849962 * 2.1754700 * 3 H 1.0874717 * 2.1849962 * 0.0000000 1.7600231 * 4 H 1.0876266 * 2.1754700 * 1.7600231 * 0.0000000 5 H 1.0874505 * 2.1770882 * 1.7664682 * 1.7524483 * 6 H 2.1723716 * 1.0876239 * 3.0730583 2.4459710 * 7 H 2.1779803 * 1.0877861 * 2.6203553 * 3.0680583 8 H 2.1833452 * 1.0871461 * 2.4739949 * 2.6042310 * H H H H 1 C 1.0874505 * 2.1723716 * 2.1779803 * 2.1833452 * 2 C 2.1770882 * 1.0876239 * 1.0877861 * 1.0871461 * 3 H 1.7664682 * 3.0730583 2.6203553 * 2.4739949 * 4 H 1.7524483 * 2.4459710 * 3.0680583 2.6042310 * 5 H 0.0000000 2.5877867 * 2.4519459 * 3.0764667 6 H 2.5877867 * 0.0000000 1.7486655 * 1.7587059 * 7 H 2.4519459 * 1.7486655 * 0.0000000 1.7748656 * 8 H 3.0764667 1.7587059 * 1.7748656 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07725552E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.07% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305276217 -78.305276217 0.009381548 0.003939499 0.000000000 1.000000000 2 1 0 -78.305547952 -0.000271736 0.004295012 0.001317943 0.000000000 1.000000000 3 2 0 -78.305578782 -0.000030830 0.000176464 0.000068458 0.000000000 1.000000000 4 3 0 -78.305578848 -0.000000065 0.000064007 0.000015256 0.000000000 1.000000000 5 4 0 -78.305578851 -0.000000004 0.000002329 0.000001157 0.000000000 1.000000000 6 5 0 -78.305578852 0.000000000 0.000000937 0.000000327 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3055788515 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 346.05%, TOTAL = 95.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.15% NSERCH= 3 ENERGY= -78.3055789 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0014157 0.0007756 0.0028886 2 C 6.0 -0.0004966 0.0050672 0.0011721 3 H 1.0 -0.0010646 0.0018548 -0.0005877 4 H 1.0 -0.0008109 -0.0016739 -0.0011099 5 H 1.0 -0.0007826 -0.0014549 -0.0006780 6 H 1.0 0.0009012 -0.0010161 -0.0000957 7 H 1.0 0.0003876 -0.0045126 0.0000965 8 H 1.0 0.0004502 0.0009600 -0.0016859 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5399236 0.0012437 2 STRETCH 3 1 1.0874717 0.0014736 3 BEND 3 1 2 111.3666853 0.0011568 4 STRETCH 4 1 1.0876266 0.0011723 5 BEND 4 1 2 110.5963590 0.0008781 6 TORSION 4 1 2 3 120.1371323 0.0034062 7 STRETCH 5 1 1.0874505 0.0012725 8 BEND 5 1 2 110.7356346 0.0007332 9 TORSION 5 1 2 3 -120.9814573 -0.0023083 10 STRETCH 6 2 1.0876239 0.0010244 11 BEND 6 2 1 110.3505684 0.0011913 12 TORSION 6 2 1 3 -168.2196745 -0.0013187 13 STRETCH 7 2 1.0877861 0.0015979 14 BEND 7 2 1 110.7866499 -0.0004106 15 TORSION 7 2 1 3 73.4693760 0.0081378 16 STRETCH 8 2 1.0871461 0.0013856 17 BEND 8 2 1 111.2539232 -0.0001075 18 TORSION 8 2 1 3 -48.4386113 -0.0027374 MAXIMUM GRADIENT = 0.0034062 RMS GRADIENT = 0.0015392 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005559597 PREDICTED ENERGY CHANGE WAS -0.0005310599 RATIO= 1.047 GDIIS STEP HAS LENGTH = 0.035812 RADIUS OF STEP TAKEN= 0.03581 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00009683 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000029 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7693101794 -0.0004898736 0.0015118452 C 6.0 0.7690811234 0.0010980256 -0.0006491866 H 1.0 -1.1599007128 0.8277034575 0.5851054790 H 1.0 -1.1486057179 0.1011492945 -1.0116897764 H 1.0 -1.1498181700 -0.9276559585 0.4206726513 H 1.0 1.1503223754 -0.6811105949 -0.7550850311 H 1.0 1.1569334382 -0.3222964956 0.9608496926 H 1.0 1.1537961172 0.9949692131 -0.2101244755 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9071427 1.5383936 2 STRETCH 3 1 2.0519386 1.0858392 3 BEND 3 1 2 1.9387215 111.0805596 4 STRETCH 4 1 2.0534404 1.0866339 5 BEND 4 1 2 1.9258585 110.3435622 6 TORSION 4 1 2 3 2.0836604 119.3849463 7 STRETCH 5 1 2.0528716 1.0863329 8 BEND 5 1 2 1.9301730 110.5907644 9 TORSION 5 1 2 3 -2.1041502 -120.5589232 10 STRETCH 6 2 2.0527045 1.0862444 11 BEND 6 2 1 1.9297542 110.5667722 12 TORSION 6 2 1 3 -2.9197762 -167.2908548 13 STRETCH 7 2 2.0523274 1.0860449 14 BEND 7 2 1 1.9343224 110.8285116 15 TORSION 7 2 1 3 1.2822825 73.4693760 16 STRETCH 8 2 2.0524770 1.0861241 17 BEND 8 2 1 1.9341639 110.8194306 18 TORSION 8 2 1 3 -0.8204597 -47.0088761 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5383936 H 1 1.0858392 2 111.0805596 H 1 1.0866339 2 110.3435622 3 119.3849463 0 H 1 1.0863329 2 110.5907644 3 -120.5589232 0 H 2 1.0862444 1 110.5667722 3 -167.2908548 0 H 2 1.0860449 1 110.8285116 3 73.4693760 0 H 2 1.0861241 1 110.8194306 3 -47.0088761 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5383936 * 1.0858392 * 1.0866339 * 2 C 1.5383936 * 0.0000000 2.1788428 * 2.1701927 * 3 H 1.0858392 * 2.1788428 * 0.0000000 1.7543556 * 4 H 1.0866339 * 2.1701927 * 1.7543556 * 0.0000000 5 H 1.0863329 * 2.1730786 * 1.7630730 * 1.7635487 * 6 H 2.1727109 * 1.0862444 * 3.0675334 2.4418941 * 7 H 2.1758454 * 1.0860449 * 2.6136955 * 3.0636137 8 H 2.1757910 * 1.0861241 * 2.4522564 * 2.5966277 * H H H H 1 C 1.0863329 * 2.1727109 * 2.1758454 * 2.1757910 * 2 C 2.1730786 * 1.0862444 * 1.0860449 * 1.0861241 * 3 H 1.7630730 * 3.0675334 2.6136955 * 2.4522564 * 4 H 1.7635487 * 2.4418941 * 3.0636137 2.5966277 * 5 H 0.0000000 2.5949638 * 2.4452718 * 3.0661101 6 H 2.5949638 * 0.0000000 1.7530611 * 1.7624522 * 7 H 2.4452718 * 1.7530611 * 0.0000000 1.7624924 * 8 H 3.0661101 1.7624522 * 1.7624924 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.11% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07988862E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9080 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 289.71%, TOTAL = 95.32% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305612896 -78.305612896 0.003029284 0.001346020 0.000000000 1.000000000 2 1 0 -78.305640596 -0.000027701 0.001337781 0.000453964 0.000000000 1.000000000 3 2 0 -78.305643478 -0.000002881 0.000058490 0.000027938 0.000000000 1.000000000 4 3 0 -78.305643488 -0.000000010 0.000020233 0.000006397 0.000000000 1.000000000 5 4 0 -78.305643488 -0.000000001 0.000000972 0.000000830 0.000000000 1.000000000 6 5 0 -78.305643488 0.000000000 0.000000262 0.000000164 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3056434881 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.07% NSERCH= 4 ENERGY= -78.3056435 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001849 -0.0006238 0.0019869 2 C 6.0 -0.0003007 0.0014926 -0.0006419 3 H 1.0 -0.0004272 0.0008707 -0.0017396 4 H 1.0 0.0004963 0.0004380 -0.0006691 5 H 1.0 0.0007074 -0.0004482 0.0009853 6 H 1.0 -0.0000028 -0.0004656 0.0001727 7 H 1.0 0.0000946 -0.0018889 -0.0006952 8 H 1.0 -0.0003827 0.0006253 0.0006009 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5383936 -0.0005910 2 STRETCH 3 1 1.0858392 -0.0001172 3 BEND 3 1 2 111.0805596 0.0010249 4 STRETCH 4 1 1.0866339 0.0004916 5 BEND 4 1 2 110.3435622 -0.0014643 6 TORSION 4 1 2 3 119.3849463 -0.0007092 7 STRETCH 5 1 1.0863329 0.0005149 8 BEND 5 1 2 110.5907644 -0.0019445 9 TORSION 5 1 2 3 -120.5589232 0.0013721 10 STRETCH 6 2 1.0862444 0.0001715 11 BEND 6 2 1 110.5667722 -0.0001398 12 TORSION 6 2 1 3 -167.2908548 -0.0008862 13 STRETCH 7 2 1.0860449 -0.0000192 14 BEND 7 2 1 110.8285116 0.0002206 15 TORSION 7 2 1 3 73.4693760 0.0038594 16 STRETCH 8 2 1.0861241 0.0003208 17 BEND 8 2 1 110.8194306 -0.0010911 18 TORSION 8 2 1 3 -47.0088761 0.0013742 MAXIMUM GRADIENT = 0.0019445 RMS GRADIENT = 0.0008912 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000646366 PREDICTED ENERGY CHANGE WAS -0.0000907757 RATIO= 0.712 GDIIS STEP HAS LENGTH = 0.009666 RADIUS OF STEP TAKEN= 0.00967 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000959 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.04% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7694472348 -0.0009666688 0.0014055997 C 6.0 0.7693482794 0.0015646968 -0.0002019034 H 1.0 -1.1571321384 0.8282379335 0.5861265633 H 1.0 -1.1523032586 0.1005700668 -1.0099596078 H 1.0 -1.1539939369 -0.9274963272 0.4168922160 H 1.0 1.1507351465 -0.6799289756 -0.7549731400 H 1.0 1.1570359308 -0.3218694796 0.9612453562 H 1.0 1.1568365016 0.9933662419 -0.2136635251 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9079076 1.5387984 2 STRETCH 3 1 2.0525753 1.0861761 3 BEND 3 1 2 1.9350288 110.8689842 4 STRETCH 4 1 2.0525488 1.0861621 5 BEND 4 1 2 1.9298175 110.5703998 6 TORSION 4 1 2 3 2.0836522 119.3844762 7 STRETCH 5 1 2.0518654 1.0858004 8 BEND 5 1 2 1.9347401 110.8524426 9 TORSION 5 1 2 3 -2.1066566 -120.7025309 10 STRETCH 6 2 2.0523932 1.0860797 11 BEND 6 2 1 1.9292774 110.5394525 12 TORSION 6 2 1 3 -2.9194316 -167.2711066 13 STRETCH 7 2 2.0521523 1.0859522 14 BEND 7 2 1 1.9343384 110.8294241 15 TORSION 7 2 1 3 1.2822825 73.4693760 16 STRETCH 8 2 2.0522315 1.0859941 17 BEND 8 2 1 1.9374699 111.0088458 18 TORSION 8 2 1 3 -0.8252260 -47.2819648 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5387984 H 1 1.0861761 2 110.8689842 H 1 1.0861621 2 110.5703998 3 119.3844762 0 H 1 1.0858004 2 110.8524426 3 -120.7025309 0 H 2 1.0860797 1 110.5394525 3 -167.2711066 0 H 2 1.0859522 1 110.8294241 3 73.4693760 0 H 2 1.0859941 1 111.0088458 3 -47.2819648 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5387984 * 1.0861761 * 1.0861621 * 2 C 1.5387984 * 0.0000000 2.1768088 * 2.1730525 * 3 H 1.0861761 * 2.1768088 * 0.0000000 1.7541422 * 4 H 1.0861621 * 2.1730525 * 1.7541422 * 0.0000000 5 H 1.0858004 * 2.1763196 * 1.7638744 * 1.7586442 * 6 H 2.1726019 * 1.0860797 * 3.0658388 2.4450323 * 7 H 2.1761453 * 1.0859522 * 2.6112899 * 3.0654774 8 H 2.1784218 * 1.0859941 * 2.4538505 * 2.6006343 * H H H H 1 C 1.0858004 * 2.1726019 * 2.1761453 * 2.1784218 * 2 C 2.1763196 * 1.0860797 * 1.0859522 * 1.0859941 * 3 H 1.7638744 * 3.0658388 2.6112899 * 2.4538505 * 4 H 1.7586442 * 2.4450323 * 3.0654774 2.6006343 * 5 H 0.0000000 2.5973706 * 2.4502986 * 3.0703829 6 H 2.5973706 * 0.0000000 1.7531835 * 1.7586842 * 7 H 2.4502986 * 1.7531835 * 0.0000000 1.7635918 * 8 H 3.0703829 1.7586842 * 1.7635918 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1756.32%, TOTAL = 95.34% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07973064E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305659557 -78.305659557 0.000714449 0.000276566 0.000000000 1.000000000 2 1 0 -78.305661132 -0.000001575 0.000321875 0.000084183 0.000000000 1.000000000 3 2 0 -78.305661289 -0.000000158 0.000009822 0.000006149 0.000000000 1.000000000 4 3 0 -78.305661289 0.000000000 0.000002987 0.000001397 0.000000000 1.000000000 5 4 0 -78.305661289 0.000000000 0.000000342 0.000000150 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3056612895 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.12% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.09% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 235.30%, TOTAL = 95.27% NSERCH= 5 ENERGY= -78.3056613 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000686 -0.0017999 0.0017542 2 C 6.0 -0.0001518 0.0024193 0.0004563 3 H 1.0 -0.0000912 0.0013098 -0.0015992 4 H 1.0 -0.0000196 -0.0001311 -0.0000076 5 H 1.0 0.0001519 -0.0000514 0.0000608 6 H 1.0 0.0000030 0.0000878 0.0000543 7 H 1.0 0.0000268 -0.0020038 -0.0007455 8 H 1.0 0.0001494 0.0001692 0.0000267 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5387984 0.0000288 2 STRETCH 3 1 1.0861761 0.0001716 3 BEND 3 1 2 110.8689842 0.0000576 4 STRETCH 4 1 1.0861621 0.0000017 5 BEND 4 1 2 110.5703998 0.0000422 6 TORSION 4 1 2 3 119.3844762 0.0002520 7 STRETCH 5 1 1.0858004 0.0000133 8 BEND 5 1 2 110.8524426 -0.0003436 9 TORSION 5 1 2 3 -120.7025309 0.0000661 10 STRETCH 6 2 1.0860797 -0.0000918 11 BEND 6 2 1 110.5394525 0.0000773 12 TORSION 6 2 1 3 -167.2711066 0.0000552 13 STRETCH 7 2 1.0859522 -0.0000536 14 BEND 7 2 1 110.8294241 0.0000952 15 TORSION 7 2 1 3 73.4693760 0.0040988 16 STRETCH 8 2 1.0859941 0.0002026 17 BEND 8 2 1 111.0088458 0.0001694 18 TORSION 8 2 1 3 -47.2819648 0.0001184 MAXIMUM GRADIENT = 0.0003436 RMS GRADIENT = 0.0001363 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000178013 PREDICTED ENERGY CHANGE WAS -0.0000169195 RATIO= 1.052 GDIIS STEP HAS LENGTH = 0.002646 RADIUS OF STEP TAKEN= 0.00265 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000074 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.25% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7693353240 -0.0011287445 0.0014522243 C 6.0 0.7694167235 0.0016706211 -0.0001820345 H 1.0 -1.1566291413 0.8279785293 0.5861091967 H 1.0 -1.1521318848 0.1015015995 -1.0098285261 H 1.0 -1.1554383016 -0.9272128774 0.4164349593 H 1.0 1.1505529933 -0.6803263976 -0.7548663132 H 1.0 1.1567961492 -0.3217390763 0.9615090092 H 1.0 1.1558809752 0.9933462677 -0.2144821895 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9078264 1.5387555 2 STRETCH 3 1 2.0521061 1.0859278 3 BEND 3 1 2 1.9345982 110.8443146 4 STRETCH 4 1 2.0525548 1.0861653 5 BEND 4 1 2 1.9297213 110.5648834 6 TORSION 4 1 2 3 2.0824703 119.3167619 7 STRETCH 5 1 2.0518267 1.0857799 8 BEND 5 1 2 1.9364464 110.9502061 9 TORSION 5 1 2 3 -2.1069488 -120.7192730 10 STRETCH 6 2 2.0527099 1.0862473 11 BEND 6 2 1 1.9288684 110.5160171 12 TORSION 6 2 1 3 -2.9198689 -167.2961622 13 STRETCH 7 2 2.0523385 1.0860508 14 BEND 7 2 1 1.9339279 110.8059049 15 TORSION 7 2 1 3 1.2822825 73.4693760 16 STRETCH 8 2 2.0516367 1.0856794 17 BEND 8 2 1 1.9367457 110.9673520 18 TORSION 8 2 1 3 -0.8260296 -47.3280118 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5387555 H 1 1.0859278 2 110.8443146 H 1 1.0861653 2 110.5648834 3 119.3167619 0 H 1 1.0857799 2 110.9502061 3 -120.7192730 0 H 2 1.0862473 1 110.5160171 3 -167.2961622 0 H 2 1.0860508 1 110.8059049 3 73.4693760 0 H 2 1.0856794 1 110.9673520 3 -47.3280118 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5387555 * 1.0859278 * 1.0861653 * 2 C 1.5387555 * 0.0000000 2.1762755 * 2.1729476 * 3 H 1.0859278 * 2.1762755 * 0.0000000 1.7535125 * 4 H 1.0861653 * 2.1729476 * 1.7535125 * 0.0000000 5 H 1.0857799 * 2.1774896 * 1.7633739 * 1.7585482 * 6 H 2.1723946 * 1.0862473 * 3.0653366 2.4451213 * 7 H 2.1758866 * 1.0860508 * 2.6105004 * 3.0653634 8 H 2.1776285 * 1.0856794 * 2.4527528 * 2.5990164 * H H H H 1 C 1.0857799 * 2.1723946 * 2.1758866 * 2.1776285 * 2 C 2.1774896 * 1.0862473 * 1.0860508 * 1.0856794 * 3 H 1.7633739 * 3.0653366 2.6105004 * 2.4527528 * 4 H 1.7585482 * 2.4451213 * 3.0653634 2.5990164 * 5 H 0.0000000 2.5981716 * 2.4515571 * 3.0706352 6 H 2.5981716 * 0.0000000 1.7534446 * 1.7587563 * 7 H 2.4515571 * 1.7534446 * 0.0000000 1.7642011 * 8 H 3.0706352 1.7587563 * 1.7642011 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07981886E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.14% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305661724 -78.305661724 0.000311703 0.000143299 0.000000000 1.000000000 2 1 0 -78.305661962 -0.000000238 0.000145118 0.000046931 0.000000000 1.000000000 3 2 0 -78.305661988 -0.000000026 0.000004290 0.000003288 0.000000000 1.000000000 4 3 0 -78.305661988 0.000000000 0.000001353 0.000000605 0.000000000 1.000000000 5 4 0 -78.305661988 0.000000000 0.000000113 0.000000060 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3056619883 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.06% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 927.87%, TOTAL = 95.34% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% NSERCH= 6 ENERGY= -78.3056620 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000888 -0.0019020 0.0019277 2 C 6.0 0.0000907 0.0030309 0.0004669 3 H 1.0 -0.0000089 0.0011331 -0.0017524 4 H 1.0 -0.0000413 -0.0000772 0.0000142 5 H 1.0 -0.0000273 0.0000269 0.0000538 6 H 1.0 -0.0000100 -0.0000328 -0.0000583 7 H 1.0 -0.0000417 -0.0021279 -0.0006451 8 H 1.0 -0.0000502 -0.0000511 -0.0000068 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5387555 -0.0000095 2 STRETCH 3 1 1.0859278 -0.0000752 3 BEND 3 1 2 110.8443146 0.0000697 4 STRETCH 4 1 1.0861653 -0.0000060 5 BEND 4 1 2 110.5648834 0.0000955 6 TORSION 4 1 2 3 119.3167619 0.0001446 7 STRETCH 5 1 1.0857799 0.0000073 8 BEND 5 1 2 110.9502061 0.0000543 9 TORSION 5 1 2 3 -120.7192730 0.0001152 10 STRETCH 6 2 1.0862473 0.0000576 11 BEND 6 2 1 110.5160171 -0.0000661 12 TORSION 6 2 1 3 -167.2961622 0.0000284 13 STRETCH 7 2 1.0860508 0.0000475 14 BEND 7 2 1 110.8059049 -0.0001356 15 TORSION 7 2 1 3 73.4693760 0.0042638 16 STRETCH 8 2 1.0856794 -0.0000632 17 BEND 8 2 1 110.9673520 -0.0000608 18 TORSION 8 2 1 3 -47.3280118 -0.0000334 MAXIMUM GRADIENT = 0.0001446 RMS GRADIENT = 0.0000726 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006988 PREDICTED ENERGY CHANGE WAS -0.0000007490 RATIO= 0.933 GDIIS STEP HAS LENGTH = 0.001222 RADIUS OF STEP TAKEN= 0.00122 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000013 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.21% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7693820002 -0.0011974950 0.0014852805 C 6.0 0.7693777699 0.0016731368 -0.0001831237 H 1.0 -1.1562928897 0.8281896209 0.5860804097 H 1.0 -1.1518410941 0.1019624207 -1.0098664096 H 1.0 -1.1556707184 -0.9273143533 0.4161526672 H 1.0 1.1507597306 -0.6803814665 -0.7546095211 H 1.0 1.1572145795 -0.3214329038 0.9613678996 H 1.0 1.1558807616 0.9933133737 -0.2146295342 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9078413 1.5387634 2 STRETCH 3 1 2.0521891 1.0859717 3 BEND 3 1 2 1.9341799 110.8203458 4 STRETCH 4 1 2.0525498 1.0861626 5 BEND 4 1 2 1.9293625 110.5443302 6 TORSION 4 1 2 3 2.0817188 119.2736989 7 STRETCH 5 1 2.0517766 1.0857534 8 BEND 5 1 2 1.9366900 110.9641627 9 TORSION 5 1 2 3 -2.1074712 -120.7492061 10 STRETCH 6 2 2.0526026 1.0861905 11 BEND 6 2 1 1.9291144 110.5301158 12 TORSION 6 2 1 3 -2.9198750 -167.2965163 13 STRETCH 7 2 2.0522419 1.0859997 14 BEND 7 2 1 1.9343612 110.8307349 15 TORSION 7 2 1 3 1.2822825 73.4693760 16 STRETCH 8 2 2.0516562 1.0856897 17 BEND 8 2 1 1.9368303 110.9721994 18 TORSION 8 2 1 3 -0.8259486 -47.3233683 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5387634 H 1 1.0859717 2 110.8203458 H 1 1.0861626 2 110.5443302 3 119.2736989 0 H 1 1.0857534 2 110.9641627 3 -120.7492061 0 H 2 1.0861905 1 110.5301158 3 -167.2965163 0 H 2 1.0859997 1 110.8307349 3 73.4693760 0 H 2 1.0856897 1 110.9721994 3 -47.3233683 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5387634 * 1.0859717 * 1.0861626 * 2 C 1.5387634 * 0.0000000 2.1760151 * 2.1726942 * 3 H 1.0859717 * 2.1760151 * 0.0000000 1.7534172 * 4 H 1.0861626 * 2.1726942 * 1.7534172 * 0.0000000 5 H 1.0857534 * 2.1776512 * 1.7637092 * 1.7586801 * 6 H 2.1725364 * 1.0861905 * 3.0652452 2.4452379 * 7 H 2.1761663 * 1.0859997 * 2.6105152 * 3.0654146 8 H 2.1777039 * 1.0856897 * 2.4524578 * 2.5985551 * H H H H 1 C 1.0857534 * 2.1725364 * 2.1761663 * 2.1777039 * 2 C 2.1776512 * 1.0861905 * 1.0859997 * 1.0856897 * 3 H 1.7637092 * 3.0652452 2.6105152 * 2.4524578 * 4 H 1.7586801 * 2.4452379 * 3.0654146 2.5985551 * 5 H 0.0000000 2.5983228 * 2.4523031 * 3.0708252 6 H 2.5983228 * 0.0000000 1.7531298 * 1.7586526 * 7 H 2.4523031 * 1.7531298 * 0.0000000 1.7639528 * 8 H 3.0708252 1.7586526 * 1.7639528 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07982555E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.09% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305662131 -78.305662131 0.000131710 0.000057082 0.000000000 1.000000000 2 1 0 -78.305662176 -0.000000045 0.000059202 0.000019569 0.000000000 1.000000000 3 2 0 -78.305662181 -0.000000005 0.000002331 0.000001599 0.000000000 1.000000000 4 3 0 -78.305662181 0.000000000 0.000000981 0.000000276 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3056621806 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 232.98%, TOTAL = 95.28% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% NSERCH= 7 ENERGY= -78.3056622 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000120 -0.0020555 0.0019691 2 C 6.0 0.0000032 0.0030170 0.0004558 3 H 1.0 0.0000280 0.0012133 -0.0017679 4 H 1.0 -0.0000094 -0.0000373 0.0000130 5 H 1.0 -0.0000135 0.0000240 0.0000291 6 H 1.0 0.0000096 -0.0000037 0.0000067 7 H 1.0 0.0000066 -0.0021047 -0.0007174 8 H 1.0 -0.0000124 -0.0000531 0.0000114 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5387634 0.0000088 2 STRETCH 3 1 1.0859717 -0.0000351 3 BEND 3 1 2 110.8203458 -0.0000433 4 STRETCH 4 1 1.0861626 -0.0000123 5 BEND 4 1 2 110.5443302 0.0000303 6 TORSION 4 1 2 3 119.2736989 0.0000687 7 STRETCH 5 1 1.0857534 -0.0000046 8 BEND 5 1 2 110.9641627 0.0000332 9 TORSION 5 1 2 3 -120.7492061 0.0000698 10 STRETCH 6 2 1.0861905 0.0000010 11 BEND 6 2 1 110.5301158 0.0000202 12 TORSION 6 2 1 3 -167.2965163 -0.0000140 13 STRETCH 7 2 1.0859997 -0.0000066 14 BEND 7 2 1 110.8307349 0.0000127 15 TORSION 7 2 1 3 73.4693760 0.0042650 16 STRETCH 8 2 1.0856897 -0.0000552 17 BEND 8 2 1 110.9721994 0.0000159 18 TORSION 8 2 1 3 -47.3233683 -0.0000001 MAXIMUM GRADIENT = 0.0000698 RMS GRADIENT = 0.0000326 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7693820002 -0.0011974950 0.0014852805 C 6.0 0.7693777699 0.0016731368 -0.0001831237 H 1.0 -1.1562928897 0.8281896209 0.5860804097 H 1.0 -1.1518410941 0.1019624207 -1.0098664096 H 1.0 -1.1556707184 -0.9273143533 0.4161526672 H 1.0 1.1507597306 -0.6803814665 -0.7546095211 H 1.0 1.1572145795 -0.3214329038 0.9613678996 H 1.0 1.1558807616 0.9933133737 -0.2146295342 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9078413 1.5387634 2 STRETCH 3 1 2.0521891 1.0859717 3 BEND 3 1 2 1.9341799 110.8203458 4 STRETCH 4 1 2.0525498 1.0861626 5 BEND 4 1 2 1.9293625 110.5443302 6 TORSION 4 1 2 3 2.0817188 119.2736989 7 STRETCH 5 1 2.0517766 1.0857534 8 BEND 5 1 2 1.9366900 110.9641627 9 TORSION 5 1 2 3 -2.1074712 -120.7492061 10 STRETCH 6 2 2.0526026 1.0861905 11 BEND 6 2 1 1.9291144 110.5301158 12 TORSION 6 2 1 3 -2.9198750 -167.2965163 13 STRETCH 7 2 2.0522419 1.0859997 14 BEND 7 2 1 1.9343612 110.8307349 15 TORSION 7 2 1 3 1.2822825 73.4693760 16 STRETCH 8 2 2.0516562 1.0856897 17 BEND 8 2 1 1.9368303 110.9721994 18 TORSION 8 2 1 3 -0.8259486 -47.3233683 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5387634 H 1 1.0859717 2 110.8203458 H 1 1.0861626 2 110.5443302 3 119.2736989 0 H 1 1.0857534 2 110.9641627 3 -120.7492061 0 H 2 1.0861905 1 110.5301158 3 -167.2965163 0 H 2 1.0859997 1 110.8307349 3 73.4693760 0 H 2 1.0856897 1 110.9721994 3 -47.3233683 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5387634 * 1.0859717 * 1.0861626 * 2 C 1.5387634 * 0.0000000 2.1760151 * 2.1726942 * 3 H 1.0859717 * 2.1760151 * 0.0000000 1.7534172 * 4 H 1.0861626 * 2.1726942 * 1.7534172 * 0.0000000 5 H 1.0857534 * 2.1776512 * 1.7637092 * 1.7586801 * 6 H 2.1725364 * 1.0861905 * 3.0652452 2.4452379 * 7 H 2.1761663 * 1.0859997 * 2.6105152 * 3.0654146 8 H 2.1777039 * 1.0856897 * 2.4524578 * 2.5985551 * H H H H 1 C 1.0857534 * 2.1725364 * 2.1761663 * 2.1777039 * 2 C 2.1776512 * 1.0861905 * 1.0859997 * 1.0856897 * 3 H 1.7637092 * 3.0652452 2.6105152 * 2.4524578 * 4 H 1.7586801 * 2.4452379 * 3.0654146 2.5985551 * 5 H 0.0000000 2.5983228 * 2.4523031 * 3.0708252 6 H 2.5983228 * 0.0000000 1.7531298 * 1.7586526 * 7 H 2.4523031 * 1.7531298 * 0.0000000 1.7639528 * 8 H 3.0708252 1.7586526 * 1.7639528 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2607243985 ELECTRONIC ENERGY = -120.5663865791 TOTAL ENERGY = -78.3056621806 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0354 -11.0350 -0.9807 -0.8123 -0.5729 A A A A A 1 C 1 S 0.704953 -0.697856 -0.165518 -0.145589 0.000416 2 C 1 S 0.030833 -0.022607 0.454716 0.437552 -0.001404 3 C 1 X 0.002643 0.003319 0.058228 -0.148202 0.000180 4 C 1 Y 0.000026 -0.000015 0.000409 0.000535 0.380816 5 C 1 Z -0.000037 0.000031 -0.000762 -0.000746 -0.123634 6 C 2 S -0.697141 -0.705660 -0.165518 0.145588 -0.000432 7 C 2 S -0.030579 -0.022949 0.454716 -0.437548 0.001455 8 C 2 X 0.002680 -0.003290 -0.058225 -0.148211 0.000176 9 C 2 Y 0.000044 0.000033 -0.000791 0.000952 0.379763 10 C 2 Z 0.000013 0.000020 -0.000342 0.000453 -0.127580 11 H 3 S -0.005038 0.004891 0.111702 0.169177 0.186242 12 H 4 S -0.005043 0.004895 0.111930 0.168975 0.124601 13 H 5 S -0.005039 0.004885 0.111763 0.168989 -0.310884 14 H 6 S 0.004988 0.004951 0.111931 -0.168966 -0.123358 15 H 7 S 0.004983 0.004946 0.111696 -0.169172 -0.187565 16 H 8 S 0.004984 0.004941 0.111769 -0.169009 0.310911 6 7 8 9 10 -0.5709 -0.4716 -0.4614 -0.4588 0.6513 A A A A A 1 C 1 S 0.000373 0.021694 -0.000874 0.000095 -0.000947 2 C 1 S -0.001392 -0.091578 0.003630 -0.000258 0.006272 3 C 1 X 0.000830 -0.540443 0.013859 0.001585 -0.006223 4 C 1 Y -0.125998 -0.010263 -0.386184 -0.124386 0.179341 5 C 1 Z -0.381119 0.001575 0.126680 -0.387507 0.695334 6 C 2 S 0.000392 0.021699 -0.000884 -0.000182 -0.001303 7 C 2 S -0.001456 -0.091596 0.003654 0.000626 0.008348 8 C 2 X -0.001254 0.540443 -0.013834 0.000374 0.004600 9 C 2 Y -0.125704 0.009374 0.384982 0.132200 0.263304 10 C 2 Z -0.380939 -0.004271 -0.129393 0.385247 0.668902 11 H 3 S -0.253135 0.137945 -0.232416 -0.314653 -0.560790 12 H 4 S 0.286821 0.140334 -0.162345 0.357053 0.665751 13 H 5 S -0.033879 0.153979 0.383390 -0.042328 -0.115359 14 H 6 S 0.287197 0.139316 -0.159461 -0.358932 0.664744 15 H 7 S -0.252063 0.138797 -0.234791 0.312584 -0.564060 16 H 8 S -0.035303 0.154135 0.382830 0.044951 -0.111444 11 12 13 14 15 0.6544 0.6863 0.7368 0.7819 0.7895 A A A A A 1 C 1 S 0.004891 -0.094483 0.149628 -0.176733 -0.033703 2 C 1 S -0.028745 0.542727 -0.969008 1.126780 0.214920 3 C 1 X -0.028073 0.984633 0.441050 -0.187280 -0.023491 4 C 1 Y 0.697137 0.025306 0.016142 0.053253 -0.229073 5 C 1 Z -0.185019 0.003299 0.003818 0.144951 -0.805733 6 C 2 S -0.004903 0.094525 0.149555 0.176739 0.033818 7 C 2 S 0.028860 -0.542999 -0.968563 -1.126822 -0.215657 8 C 2 X -0.028000 0.984505 -0.441325 -0.187480 -0.022933 9 C 2 Y 0.672269 0.018699 -0.010663 -0.045802 0.296665 10 C 2 Z -0.259314 -0.016618 0.012626 -0.146212 0.782608 11 H 3 S -0.444829 0.051327 0.509401 -0.637588 0.426839 12 H 4 S -0.258738 0.069149 0.521998 -0.418684 -0.733515 13 H 5 S 0.713077 0.091866 0.534820 -0.546139 0.009930 14 H 6 S 0.262351 -0.067162 0.521436 0.418221 0.734688 15 H 7 S 0.441147 -0.052827 0.509608 0.635241 -0.423280 16 H 8 S -0.713095 -0.091918 0.534853 0.548997 -0.013392 16 0.7949 A 1 C 1 S 0.002571 2 C 1 S -0.016728 3 C 1 X 0.008264 4 C 1 Y -0.822467 5 C 1 Z 0.230846 6 C 2 S 0.003130 7 C 2 S -0.020269 8 C 2 X -0.008747 9 C 2 Y 0.798416 10 C 2 Z -0.306247 11 H 3 S 0.449347 12 H 4 S 0.251512 13 H 5 S -0.672129 14 H 6 S 0.249226 15 H 7 S 0.455039 16 H 8 S -0.670516 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.3348603209 TWO ELECTRON ENERGY = 67.7684737418 NUCLEAR REPULSION ENERGY = 42.2607243985 ------------------ TOTAL ENERGY = -78.3056621806 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7684737418 NUCLEUS-ELECTRON POTENTIAL ENERGY = -266.0080734652 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2607243985 ------------------ TOTAL POTENTIAL ENERGY = -155.9788753249 TOTAL KINETIC ENERGY = 77.6732131443 VIRIAL RATIO (V/T) = 2.0081424343 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.012534 0.990439 0.721265 0.577742 0.560074 2 0.990219 1.012754 0.721265 0.577747 0.560699 3 -0.000464 -0.000527 0.092752 0.141011 0.104100 4 -0.000464 -0.000527 0.093241 0.140688 0.046297 5 -0.000465 -0.000526 0.092741 0.140551 0.288912 6 -0.000453 -0.000538 0.093251 0.140680 0.045381 7 -0.000453 -0.000538 0.092740 0.141004 0.105588 8 -0.000454 -0.000537 0.092744 0.140577 0.288949 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.561609 0.835470 0.458273 0.457622 2 0.560921 0.835463 0.457599 0.458364 3 0.190469 0.050325 0.128864 0.235174 4 0.245147 0.052035 0.063211 0.302312 5 0.003457 0.062175 0.350285 0.004192 6 0.245792 0.051314 0.060996 0.305542 7 0.188851 0.050926 0.131518 0.232066 8 0.003751 0.062292 0.349254 0.004727 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18143 1.01084 3 C 1 X 0.96426 1.00060 4 C 1 Y 1.01812 1.04294 5 C 1 Z 1.01920 1.04425 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18143 1.01084 8 C 2 X 0.96427 1.00060 9 C 2 Y 1.01830 1.04316 10 C 2 Z 1.01903 1.04403 11 H 3 S 0.94170 0.97206 12 H 4 S 0.94194 0.97225 13 H 5 S 0.94132 0.97174 14 H 6 S 0.94197 0.97227 15 H 7 S 0.94170 0.97206 16 H 8 S 0.94130 0.97173 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7194698 2 0.3620106 4.7194781 3 0.3848857 -0.0204294 0.6239272 4 0.3846683 -0.0205419 -0.0224006 0.6249173 5 0.3852792 -0.0203163 -0.0217820 -0.0220694 0.6227678 6 -0.0205495 0.3846437 0.0018269 -0.0034809 -0.0009790 7 -0.0204191 0.3848851 -0.0009560 0.0018259 -0.0033698 8 -0.0203167 0.3853027 -0.0033683 -0.0009777 0.0017930 6 7 8 6 0.6249909 7 -0.0224178 0.6239223 8 -0.0220693 -0.0217687 0.6227091 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.175028 -0.175028 6.083948 -0.083948 2 C 6.175033 -0.175033 6.083953 -0.083953 3 H 0.941704 0.058296 0.972060 0.027940 4 H 0.941941 0.058059 0.972249 0.027751 5 H 0.941323 0.058677 0.971740 0.028260 6 H 0.941965 0.058035 0.972267 0.027733 7 H 0.941702 0.058298 0.972056 0.027944 8 H 0.941304 0.058696 0.971727 0.028273 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.539 1.009 1 3 1.086 0.984 1 4 1.086 0.984 1 5 1.086 0.984 2 6 1.086 0.984 2 7 1.086 0.984 2 8 1.086 0.984 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 -0.001263 -0.003487 0.003709 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 634.30%, TOTAL = 95.39% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3056621806 -1.200375729E-05-2.055537831E-03 1.969112665E-03 3.161216849E-06 3.017010966E-03 4.558393017E-04 2.802687744E-05 1.213251790E-03-1.767912376E-03-9.428554546E-06 -3.729282114E-05 1.302087257E-05-1.348733242E-05 2.403706261E-05 2.913929296E-05 9.571718968E-06-3.675626476E-06 6.722108640E-06 6.579441859E-06-2.104694167E-03 -7.173533230E-04-1.241960892E-05-5.309937292E-05 1.143145843E-05 -4.483924466E-07-1.262640120E-03-3.487023058E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 13.46263 COORD 2= 0.00000 HAS ENERGY VALUE -78.3056621806 C -0.7693820002 -0.0011974950 0.0014852805 C 0.7693777699 0.0016731368 -0.0001831237 H -1.1562928897 0.8281896209 0.5860804097 H -1.1518410941 0.1019624207 -1.0098664096 H -1.1556707184 -0.9273143533 0.4161526672 H 1.1507597306 -0.6803814665 -0.7546095211 H 1.1572145795 -0.3214329038 0.9613678996 H 1.1558807616 0.9933133737 -0.2146295342 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01225423 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00007259 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.3357109 76.5306000 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7658850987 -0.0004523657 -0.0001896637 C 6.0 0.7656092914 0.0196163599 0.0061511375 H 1.0 -1.1782417234 0.8017556744 0.6542434193 H 1.0 -1.1628840423 0.1589032900 -1.0292272752 H 1.0 -1.1539056322 -0.9775389296 0.3693236945 H 1.0 1.1779682643 -0.7828850015 -0.6479207455 H 1.0 1.1667172990 -0.4251202819 0.9459609470 H 1.0 1.1536298249 0.9967029237 -0.3633622207 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.3357109 76.5306000 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 76.5306000 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04872637E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.22% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.289286973 -78.289286973 0.026234520 0.013363432 0.000000000 1.000000000 2 1 0 -78.291355867 -0.002068894 0.013510819 0.004789543 0.000000000 1.000000000 3 2 0 -78.291605422 -0.000249555 0.000747659 0.000454526 0.000000000 1.000000000 4 3 0 -78.291606873 -0.000001451 0.000213835 0.000095157 0.000000000 1.000000000 5 4 0 -78.291606961 -0.000000089 0.000025007 0.000014213 0.000000000 1.000000000 6 5 0 -78.291606963 -0.000000001 0.000006425 0.000002576 0.000000000 1.000000000 7 6 0 -78.291606963 0.000000000 0.000000870 0.000000417 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2916069630 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 250.85%, TOTAL = 95.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% NSERCH= 0 ENERGY= -78.2916070 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0290615 0.0004216 -0.0000150 2 C 6.0 -0.0295214 0.0464347 0.0133527 3 H 1.0 -0.0085658 0.0168261 0.0134386 4 H 1.0 -0.0083294 0.0026938 -0.0216886 5 H 1.0 -0.0083892 -0.0206982 0.0080052 6 H 1.0 0.0177704 -0.0236418 0.0088250 7 H 1.0 0.0078311 -0.0431447 0.0023198 8 H 1.0 0.0001428 0.0211084 -0.0242377 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0037658 2 STRETCH 3 1 1.1143870 0.0231740 3 BEND 3 1 2 110.9854990 -0.0000235 4 STRETCH 4 1 1.1144150 0.0233794 5 BEND 4 1 2 110.9869450 0.0000216 6 TORSION 4 1 2 3 119.9932530 0.0012916 7 STRETCH 5 1 1.1143600 0.0237240 8 BEND 5 1 2 110.9948120 0.0002855 9 TORSION 5 1 2 3 -120.0061940 0.0003289 10 STRETCH 6 2 1.1143870 0.0184210 11 BEND 6 2 1 110.9854990 0.0245811 12 TORSION 6 2 1 3 179.9743770 -0.0429434 13 STRETCH 7 2 1.1144150 0.0219930 14 BEND 7 2 1 110.9869450 -0.0013584 15 TORSION 7 2 1 3 76.5306000 0.0747186 16 STRETCH 8 2 1.1143600 0.0265949 17 BEND 8 2 1 110.9948120 -0.0207727 18 TORSION 8 2 1 3 -59.9938060 -0.0297162 MAXIMUM GRADIENT = 0.0429434 RMS GRADIENT = 0.0196604 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.306325 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00554183 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00698160 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001679 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.20% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7680875396 -0.0059211261 -0.0016531080 C 6.0 0.7686753406 0.0190526872 0.0089677519 H 1.0 -1.1714483462 0.7988333472 0.5912094749 H 1.0 -1.1488398995 0.1032104400 -1.0037969592 H 1.0 -1.1404463553 -0.9336742066 0.3989934139 H 1.0 1.0631499416 -0.7066519350 -0.7424660922 H 1.0 1.1612656062 -0.3646276587 0.9387791521 H 1.0 1.2293202078 0.9465548374 -0.2698131343 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9045138 1.5370025 2 STRETCH 3 1 2.0368896 1.0778756 3 BEND 3 1 2 1.9371656 110.9914116 4 STRETCH 4 1 2.0363273 1.0775780 5 BEND 4 1 2 1.9369927 110.9815082 6 TORSION 4 1 2 3 2.0892229 119.7036555 7 STRETCH 5 1 2.0352048 1.0769840 8 BEND 5 1 2 1.9359733 110.9231016 9 TORSION 5 1 2 3 -2.0957904 -120.0799422 10 STRETCH 6 2 2.0510410 1.0853641 11 BEND 6 2 1 1.8292890 104.8105386 12 TORSION 6 2 1 3 -2.9739915 -170.3971629 13 STRETCH 7 2 2.0404553 1.0797625 14 BEND 7 2 1 1.9430435 111.3281912 15 TORSION 7 2 1 3 1.3357109 76.5306000 16 STRETCH 8 2 2.0266577 1.0724611 17 BEND 8 2 1 2.0283004 116.2130542 18 TORSION 8 2 1 3 -0.9308023 -53.3310422 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5370025 H 1 1.0778756 2 110.9914116 H 1 1.0775780 2 110.9815082 3 119.7036555 0 H 1 1.0769840 2 110.9231016 3 -120.0799422 0 H 2 1.0853641 1 104.8105386 3 -170.3971629 0 H 2 1.0797625 1 111.3281912 3 76.5306000 0 H 2 1.0724611 1 116.2130542 3 -53.3310422 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5370025 * 1.0778756 * 1.0775780 * 2 C 1.5370025 * 0.0000000 2.1705168 * 2.1701704 * 3 H 1.0778756 * 2.1705168 * 0.0000000 1.7402436 * 4 H 1.0775780 * 2.1701704 * 1.7402436 * 0.0000000 5 H 1.0769840 * 2.1689984 * 1.7434135 * 1.7444257 * 6 H 2.0960101 * 1.0853641 * 3.0064274 2.3700359 * 7 H 2.1761174 * 1.0797625 * 2.6298290 * 3.0543513 8 H 2.2290711 * 1.0724611 * 2.5547742 * 2.6278523 * H H H H 1 C 1.0769840 * 2.0960101 * 2.1761174 * 2.2290711 * 2 C 2.1689984 * 1.0853641 * 1.0797625 * 1.0724611 * 3 H 1.7434135 * 3.0064274 2.6298290 * 2.5547742 * 4 H 1.7444257 * 2.3700359 * 3.0543513 2.6278523 * 5 H 0.0000000 2.4920485 * 2.4316786 * 3.0981215 6 H 2.4920485 * 0.0000000 1.7184856 * 1.7274565 * 7 H 2.4316786 * 1.7184856 * 0.0000000 1.7845241 * 8 H 3.0981215 1.7274565 * 1.7845241 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.18% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09014140E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 303.95%, TOTAL = 95.39% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.300592371 -78.300592371 0.019888457 0.009176948 0.000000000 1.000000000 2 1 0 -78.302139869 -0.001547498 0.008880353 0.002964609 0.000000000 1.000000000 3 2 0 -78.302282932 -0.000143063 0.000881810 0.000436766 0.000000000 1.000000000 4 3 0 -78.302283997 -0.000001065 0.000093330 0.000050053 0.000000000 1.000000000 5 4 0 -78.302284024 -0.000000027 0.000027771 0.000014727 0.000000000 1.000000000 6 5 0 -78.302284025 -0.000000001 0.000002042 0.000000984 0.000000000 1.000000000 7 6 0 -78.302284025 0.000000000 0.000000734 0.000000195 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3022840252 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.15% NSERCH= 1 ENERGY= -78.3022840 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0044887 -0.0163460 -0.0058557 2 C 6.0 0.0062107 0.0384247 0.0172449 3 H 1.0 0.0044849 -0.0050350 -0.0051601 4 H 1.0 0.0013962 -0.0009705 0.0074673 5 H 1.0 0.0003533 0.0076792 -0.0025762 6 H 1.0 -0.0078807 -0.0001942 0.0015259 7 H 1.0 -0.0020790 -0.0086013 -0.0085185 8 H 1.0 0.0020033 -0.0149568 -0.0041276 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5370025 -0.0014647 2 STRETCH 3 1 1.0778756 -0.0082757 3 BEND 3 1 2 110.9914116 -0.0030590 4 STRETCH 4 1 1.0775780 -0.0075362 5 BEND 4 1 2 110.9815082 0.0027625 6 TORSION 4 1 2 3 119.7036555 0.0002507 7 STRETCH 5 1 1.0769840 -0.0076956 8 BEND 5 1 2 110.9231016 0.0049852 9 TORSION 5 1 2 3 -120.0799422 0.0013554 10 STRETCH 6 2 1.0853641 -0.0030647 11 BEND 6 2 1 104.8105386 -0.0150389 12 TORSION 6 2 1 3 -170.3971629 -0.0022754 13 STRETCH 7 2 1.0797625 -0.0050351 14 BEND 7 2 1 111.3281912 -0.0009769 15 TORSION 7 2 1 3 76.5306000 0.0212752 16 STRETCH 8 2 1.0724611 -0.0110018 17 BEND 8 2 1 116.2130542 0.0148890 18 TORSION 8 2 1 3 -53.3310422 -0.0151848 MAXIMUM GRADIENT = 0.0151848 RMS GRADIENT = 0.0077127 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0106770623 PREDICTED ENERGY CHANGE WAS -0.0126119258 RATIO= 0.847 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.105373 RADIUS OF STEP TAKEN= 0.10537 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00101747 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000089 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 377.89%, TOTAL = 95.38% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7700966212 -0.0018758392 -0.0000212146 C 6.0 0.7692789334 0.0106522809 0.0046676999 H 1.0 -1.1793916409 0.8172787410 0.5825064298 H 1.0 -1.1450324529 0.0967863141 -1.0122534394 H 1.0 -1.1308703931 -0.9341260520 0.4179940608 H 1.0 1.1035346015 -0.6999782883 -0.7460089560 H 1.0 1.1678424062 -0.3616400645 0.9401926872 H 1.0 1.1936535484 0.9771798357 -0.2377556188 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9091080 1.5394337 2 STRETCH 3 1 2.0509189 1.0852995 3 BEND 3 1 2 1.9490894 111.6745976 4 STRETCH 4 1 2.0483491 1.0839397 5 BEND 4 1 2 1.9262243 110.3645206 6 TORSION 4 1 2 3 2.0877877 119.6214246 7 STRETCH 5 1 2.0475293 1.0835059 8 BEND 5 1 2 1.9164198 109.8027646 9 TORSION 5 1 2 3 -2.1006330 -120.3574077 10 STRETCH 6 2 2.0529751 1.0863876 11 BEND 6 2 1 1.8757371 107.4718170 12 TORSION 6 2 1 3 -2.9472744 -168.8663839 13 STRETCH 7 2 2.0463748 1.0828949 14 BEND 7 2 1 1.9475172 111.5845187 15 TORSION 7 2 1 3 1.3357109 76.5306000 16 STRETCH 8 2 2.0467037 1.0830690 17 BEND 8 2 1 1.9805593 113.4776886 18 TORSION 8 2 1 3 -0.8651360 -49.5686439 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5394337 H 1 1.0852995 2 111.6745976 H 1 1.0839397 2 110.3645206 3 119.6214246 0 H 1 1.0835059 2 109.8027646 3 -120.3574077 0 H 2 1.0863876 1 107.4718170 3 -168.8663839 0 H 2 1.0828949 1 111.5845187 3 76.5306000 0 H 2 1.0830690 1 113.4776886 3 -49.5686439 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5394337 * 1.0852995 * 1.0839397 * 2 C 1.5394337 * 0.0000000 2.1867466 * 2.1693630 * 3 H 1.0852995 * 2.1867466 * 0.0000000 1.7502997 * 4 H 1.0839397 * 2.1693630 * 1.7502997 * 0.0000000 5 H 1.0835059 * 2.1619464 * 1.7597833 * 1.7631190 * 6 H 2.1340897 * 1.0863876 * 3.0461080 2.4003695 * 7 H 2.1838132 * 1.0828949 * 2.6509049 * 3.0613054 8 H 2.2071208 * 1.0830690 * 2.5158978 * 2.6161789 * H H H H 1 C 1.0835059 * 2.1340897 * 2.1838132 * 2.2071208 * 2 C 2.1619464 * 1.0863876 * 1.0828949 * 1.0830690 * 3 H 1.7597833 * 3.0461080 2.6509049 * 2.5158978 * 4 H 1.7631190 * 2.4003695 * 3.0613054 2.6161789 * 5 H 0.0000000 2.5302755 * 2.4258013 * 3.0800178 6 H 2.5302755 * 0.0000000 1.7210126 * 1.7547941 * 7 H 2.4258013 * 1.7210126 * 0.0000000 1.7834425 * 8 H 3.0800178 1.7547941 * 1.7834425 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08214083E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9093 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.17% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304185893 -78.304185893 0.009118788 0.004182375 0.000000000 1.000000000 2 1 0 -78.304443217 -0.000257324 0.004220596 0.001489184 0.000000000 1.000000000 3 2 0 -78.304470519 -0.000027303 0.000199984 0.000073168 0.000000000 1.000000000 4 3 0 -78.304470615 -0.000000095 0.000067260 0.000019186 0.000000000 1.000000000 5 4 0 -78.304470620 -0.000000006 0.000006922 0.000003166 0.000000000 1.000000000 6 5 0 -78.304470620 0.000000000 0.000001402 0.000000486 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3044706204 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 314.43%, TOTAL = 95.39% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% NSERCH= 2 ENERGY= -78.3044706 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0030822 -0.0077501 -0.0032289 2 C 6.0 0.0015282 0.0185872 0.0099328 3 H 1.0 -0.0001664 0.0002793 -0.0022279 4 H 1.0 0.0009630 0.0008010 0.0015818 5 H 1.0 0.0021708 0.0015867 0.0006329 6 H 1.0 -0.0032077 -0.0026068 0.0026783 7 H 1.0 0.0003026 -0.0078631 -0.0063879 8 H 1.0 0.0014917 -0.0030342 -0.0029810 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5394337 0.0001661 2 STRETCH 3 1 1.0852995 -0.0009223 3 BEND 3 1 2 111.6745976 0.0011290 4 STRETCH 4 1 1.0839397 -0.0017373 5 BEND 4 1 2 110.3645206 -0.0008078 6 TORSION 4 1 2 3 119.6214246 -0.0018189 7 STRETCH 5 1 1.0835059 -0.0018438 8 BEND 5 1 2 109.8027646 -0.0033969 9 TORSION 5 1 2 3 -120.3574077 0.0023424 10 STRETCH 6 2 1.0863876 -0.0011324 11 BEND 6 2 1 107.4718170 -0.0061999 12 TORSION 6 2 1 3 -168.8663839 -0.0072892 13 STRETCH 7 2 1.0828949 -0.0027039 14 BEND 7 2 1 111.5845187 0.0026712 15 TORSION 7 2 1 3 76.5306000 0.0184205 16 STRETCH 8 2 1.0830690 -0.0014559 17 BEND 8 2 1 113.4776886 0.0045475 18 TORSION 8 2 1 3 -49.5686439 -0.0068363 MAXIMUM GRADIENT = 0.0072892 RMS GRADIENT = 0.0033862 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0021865951 PREDICTED ENERGY CHANGE WAS -0.0016034059 RATIO= 1.364 NR STEP HAS LENGTH = 0.126657 RADIUS OF STEP TAKEN= 0.12666 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00128765 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000084 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.21% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7698308996 0.0007573305 0.0028731824 C 6.0 0.7704921559 0.0024570067 -0.0002242161 H 1.0 -1.1676169336 0.8400010125 0.5688329799 H 1.0 -1.1523613489 0.0664514756 -1.0134129144 H 1.0 -1.1535868405 -0.9232956596 0.4295067211 H 1.0 1.1501141684 -0.6661191277 -0.7692944724 H 1.0 1.1561292994 -0.3533711403 0.9531803749 H 1.0 1.1594481899 0.9980609526 -0.2003534076 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9107964 1.5403271 2 STRETCH 3 1 2.0552665 1.0876002 3 BEND 3 1 2 1.9454396 111.4654762 4 STRETCH 4 1 2.0557951 1.0878799 5 BEND 4 1 2 1.9280293 110.4679397 6 TORSION 4 1 2 3 2.0982992 120.2236868 7 STRETCH 5 1 2.0555137 1.0877310 8 BEND 5 1 2 1.9332069 110.7645976 9 TORSION 5 1 2 3 -2.1171508 -121.3038066 10 STRETCH 6 2 2.0550074 1.0874631 11 BEND 6 2 1 1.9281885 110.4770615 12 TORSION 6 2 1 3 -2.8796270 -164.9904727 13 STRETCH 7 2 2.0565135 1.0882601 14 BEND 7 2 1 1.9307574 110.6242492 15 TORSION 7 2 1 3 1.3357109 76.5306000 16 STRETCH 8 2 2.0549985 1.0874584 17 BEND 8 2 1 1.9380502 111.0420972 18 TORSION 8 2 1 3 -0.7901138 -45.2701871 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5403271 H 1 1.0876002 2 111.4654762 H 1 1.0878799 2 110.4679397 3 120.2236868 0 H 1 1.0877310 2 110.7645976 3 -121.3038066 0 H 2 1.0874631 1 110.4770615 3 -164.9904727 0 H 2 1.0882601 1 110.6242492 3 76.5306000 0 H 2 1.0874584 1 111.0420972 3 -45.2701871 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5403271 * 1.0876002 * 1.0878799 * 2 C 1.5403271 * 0.0000000 2.1866808 * 2.1743993 * 3 H 1.0876002 * 2.1866808 * 0.0000000 1.7612818 * 4 H 1.0878799 * 2.1743993 * 1.7612818 * 0.0000000 5 H 1.0877310 * 2.1780190 * 1.7688482 * 1.7497480 * 6 H 2.1742024 * 1.0874631 * 3.0709706 2.4285072 * 7 H 2.1766519 * 1.0882601 * 2.6403895 * 3.0615142 8 H 2.1812917 * 1.0874584 * 2.4559851 * 2.6217218 * H H H H 1 C 1.0877310 * 2.1742024 * 2.1766519 * 2.1812917 * 2 C 2.1780190 * 1.0874631 * 1.0882601 * 1.0874584 * 3 H 1.7688482 * 3.0709706 2.6403895 * 2.4559851 * 4 H 1.7497480 * 2.4285072 * 3.0615142 2.6217218 * 5 H 0.0000000 2.6096556 * 2.4359468 * 3.0722087 6 H 2.6096556 * 0.0000000 1.7506476 * 1.7587713 * 7 H 2.4359468 * 1.7506476 * 0.0000000 1.7768005 * 8 H 3.0722087 1.7587713 * 1.7768005 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.20% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07709001E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9086 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 162.86%, TOTAL = 95.33% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304747462 -78.304747462 0.012725252 0.005565595 0.000000000 1.000000000 2 1 0 -78.305251836 -0.000504374 0.005847452 0.001854885 0.000000000 1.000000000 3 2 0 -78.305309078 -0.000057242 0.000249909 0.000097986 0.000000000 1.000000000 4 3 0 -78.305309196 -0.000000117 0.000091463 0.000022160 0.000000000 1.000000000 5 4 0 -78.305309203 -0.000000007 0.000003356 0.000001738 0.000000000 1.000000000 6 5 0 -78.305309203 0.000000000 0.000001256 0.000000464 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3053092029 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 899.42%, TOTAL = 95.46% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% NSERCH= 3 ENERGY= -78.3053092 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0017414 0.0020298 0.0042154 2 C 6.0 -0.0000746 0.0040834 0.0004055 3 H 1.0 -0.0010975 0.0022327 -0.0007322 4 H 1.0 -0.0006653 -0.0023806 -0.0013442 5 H 1.0 -0.0008588 -0.0019161 -0.0010315 6 H 1.0 0.0009482 -0.0006842 -0.0003371 7 H 1.0 -0.0000409 -0.0048291 0.0005983 8 H 1.0 0.0000474 0.0014641 -0.0017742 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5403271 0.0008824 2 STRETCH 3 1 1.0876002 0.0017432 3 BEND 3 1 2 111.4654762 0.0010063 4 STRETCH 4 1 1.0878799 0.0013459 5 BEND 4 1 2 110.4679397 0.0004270 6 TORSION 4 1 2 3 120.2236868 0.0047421 7 STRETCH 5 1 1.0877310 0.0015261 8 BEND 5 1 2 110.7645976 0.0006985 9 TORSION 5 1 2 3 -121.3038066 -0.0033446 10 STRETCH 6 2 1.0874631 0.0009900 11 BEND 6 2 1 110.4770615 0.0013200 12 TORSION 6 2 1 3 -164.9904727 -0.0005712 13 STRETCH 7 2 1.0882601 0.0020886 14 BEND 7 2 1 110.6242492 -0.0017208 15 TORSION 7 2 1 3 76.5306000 0.0083047 16 STRETCH 8 2 1.0874584 0.0016839 17 BEND 8 2 1 111.0420972 -0.0012155 18 TORSION 8 2 1 3 -45.2701871 -0.0027848 MAXIMUM GRADIENT = 0.0047421 RMS GRADIENT = 0.0019113 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0008385826 PREDICTED ENERGY CHANGE WAS -0.0008814176 RATIO= 0.951 GDIIS STEP HAS LENGTH = 0.033521 RADIUS OF STEP TAKEN= 0.03352 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00008812 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000026 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7697966445 -0.0006624723 0.0019878195 C 6.0 0.7694948170 0.0014158056 -0.0008872487 H 1.0 -1.1627254835 0.8419240296 0.5622881453 H 1.0 -1.1497163504 0.0754961046 -1.0131043265 H 1.0 -1.1511041852 -0.9166243865 0.4439536654 H 1.0 1.1512143277 -0.6622508902 -0.7712889827 H 1.0 1.1598396026 -0.3466056830 0.9507142849 H 1.0 1.1560858966 0.9990910920 -0.1856670256 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9088470 1.5392955 2 STRETCH 3 1 2.0512727 1.0854868 3 BEND 3 1 2 1.9411006 111.2168727 4 STRETCH 4 1 2.0532474 1.0865317 5 BEND 4 1 2 1.9260436 110.3541716 6 TORSION 4 1 2 3 2.0813991 119.2553818 7 STRETCH 5 1 2.0525205 1.0861471 8 BEND 5 1 2 1.9315314 110.6685952 9 TORSION 5 1 2 3 -2.1065048 -120.6938355 10 STRETCH 6 2 2.0524915 1.0861317 11 BEND 6 2 1 1.9304473 110.6064820 12 TORSION 6 2 1 3 -2.8686833 -164.3634437 13 STRETCH 7 2 2.0519271 1.0858331 14 BEND 7 2 1 1.9362983 110.9417220 15 TORSION 7 2 1 3 1.3357109 76.5306000 16 STRETCH 8 2 2.0518564 1.0857957 17 BEND 8 2 1 1.9364947 110.9529708 18 TORSION 8 2 1 3 -0.7684649 -44.0297950 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5392955 H 1 1.0854868 2 111.2168727 H 1 1.0865317 2 110.3541716 3 119.2553818 0 H 1 1.0861471 2 110.6685952 3 -120.6938355 0 H 2 1.0861317 1 110.6064820 3 -164.3634437 0 H 2 1.0858331 1 110.9417220 3 76.5306000 0 H 2 1.0857957 1 110.9529708 3 -44.0297950 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5392955 * 1.0854868 * 1.0865317 * 2 C 1.5392955 * 0.0000000 2.1810768 * 2.1710465 * 3 H 1.0854868 * 2.1810768 * 0.0000000 1.7519824 * 4 H 1.0865317 * 2.1710465 * 1.7519824 * 0.0000000 5 H 1.0861471 * 2.1747142 * 1.7625637 * 1.7627600 * 6 H 2.1739226 * 1.0861317 * 3.0651733 2.4283796 * 7 H 2.1779014 * 1.0858331 * 2.6377616 * 3.0608499 8 H 2.1780140 * 1.0857957 * 2.4415210 * 2.6180917 * H H H H 1 C 1.0861471 * 2.1739226 * 2.1779014 * 2.1780140 * 2 C 2.1747142 * 1.0861317 * 1.0858331 * 1.0857957 * 3 H 1.7625637 * 3.0651733 2.6377616 * 2.4415210 * 4 H 1.7627600 * 2.4283796 * 3.0608499 2.6180917 * 5 H 0.0000000 2.6157582 * 2.4335548 * 3.0642314 6 H 2.6157582 * 0.0000000 1.7507146 * 1.7615431 * 7 H 2.4335548 * 1.7507146 * 0.0000000 1.7613280 * 8 H 3.0642314 1.7615431 * 1.7613280 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.30% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07969010E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.21% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305373168 -78.305373168 0.002179976 0.000989580 0.000000000 1.000000000 2 1 0 -78.305391559 -0.000018392 0.000952797 0.000340397 0.000000000 1.000000000 3 2 0 -78.305393316 -0.000001756 0.000051851 0.000025794 0.000000000 1.000000000 4 3 0 -78.305393325 -0.000000010 0.000015227 0.000006155 0.000000000 1.000000000 5 4 0 -78.305393326 -0.000000001 0.000001086 0.000000958 0.000000000 1.000000000 6 5 0 -78.305393326 0.000000000 0.000000219 0.000000169 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3053933257 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 326.84%, TOTAL = 95.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% NSERCH= 4 ENERGY= -78.3053933 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0003130 -0.0007047 0.0024715 2 C 6.0 -0.0003536 0.0019527 -0.0006549 3 H 1.0 -0.0006165 0.0006929 -0.0023106 4 H 1.0 0.0003810 0.0004659 -0.0005137 5 H 1.0 0.0006184 -0.0002485 0.0009808 6 H 1.0 0.0001734 -0.0004007 0.0003488 7 H 1.0 0.0003340 -0.0020573 -0.0011445 8 H 1.0 -0.0002236 0.0002996 0.0008226 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5392955 -0.0000689 2 STRETCH 3 1 1.0854868 -0.0004317 3 BEND 3 1 2 111.2168727 0.0016887 4 STRETCH 4 1 1.0865317 0.0003793 5 BEND 4 1 2 110.3541716 -0.0011267 6 TORSION 4 1 2 3 119.2553818 -0.0008190 7 STRETCH 5 1 1.0861471 0.0003915 8 BEND 5 1 2 110.6685952 -0.0016550 9 TORSION 5 1 2 3 -120.6938355 0.0014908 10 STRETCH 6 2 1.0861317 0.0000584 11 BEND 6 2 1 110.6064820 0.0003326 12 TORSION 6 2 1 3 -164.3634437 -0.0010214 13 STRETCH 7 2 1.0858331 -0.0002235 14 BEND 7 2 1 110.9417220 0.0009079 15 TORSION 7 2 1 3 76.5306000 0.0044565 16 STRETCH 8 2 1.0857957 0.0000557 17 BEND 8 2 1 110.9529708 -0.0005375 18 TORSION 8 2 1 3 -44.0297950 0.0016536 MAXIMUM GRADIENT = 0.0016887 RMS GRADIENT = 0.0009219 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000841227 PREDICTED ENERGY CHANGE WAS -0.0001136870 RATIO= 0.740 GDIIS STEP HAS LENGTH = 0.010875 RADIUS OF STEP TAKEN= 0.01088 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001096 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7697055243 -0.0012209363 0.0018324767 C 6.0 0.7695612402 0.0019885830 -0.0003260465 H 1.0 -1.1580216979 0.8430603672 0.5641206031 H 1.0 -1.1523259683 0.0751985102 -1.0117763467 H 1.0 -1.1541151193 -0.9172553587 0.4397901148 H 1.0 1.1498990474 -0.6616849269 -0.7713030141 H 1.0 1.1584102660 -0.3465943291 0.9516615953 H 1.0 1.1578714385 0.9981355763 -0.1904296892 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9088018 1.5392716 2 STRETCH 3 1 2.0525665 1.0861714 3 BEND 3 1 2 1.9354365 110.8923453 4 STRETCH 4 1 2.0524559 1.0861129 5 BEND 4 1 2 1.9292512 110.5379508 6 TORSION 4 1 2 3 2.0814547 119.2585724 7 STRETCH 5 1 2.0516341 1.0856780 8 BEND 5 1 2 1.9352053 110.8790970 9 TORSION 5 1 2 3 -2.1091052 -120.8428277 10 STRETCH 6 2 2.0523547 1.0860593 11 BEND 6 2 1 1.9282821 110.4824249 12 TORSION 6 2 1 3 -2.8691222 -164.3885932 13 STRETCH 7 2 2.0518929 1.0858149 14 BEND 7 2 1 1.9350128 110.8680645 15 TORSION 7 2 1 3 1.3357109 76.5306000 16 STRETCH 8 2 2.0521008 1.0859250 17 BEND 8 2 1 1.9387875 111.0843404 18 TORSION 8 2 1 3 -0.7748428 -44.3952206 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5392716 H 1 1.0861714 2 110.8923453 H 1 1.0861129 2 110.5379508 3 119.2585724 0 H 1 1.0856780 2 110.8790970 3 -120.8428277 0 H 2 1.0860593 1 110.4824249 3 -164.3885932 0 H 2 1.0858149 1 110.8680645 3 76.5306000 0 H 2 1.0859250 1 111.0843404 3 -44.3952206 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5392716 * 1.0861714 * 1.0861129 * 2 C 1.5392716 * 0.0000000 2.1775164 * 2.1730260 * 3 H 1.0861714 * 2.1775164 * 0.0000000 1.7530247 * 4 H 1.0861129 * 2.1730260 * 1.7530247 * 0.0000000 5 H 1.0856780 * 2.1769801 * 1.7647053 * 1.7584121 * 6 H 2.1722875 * 1.0860593 * 3.0617173 2.4292107 * 7 H 2.1769448 * 1.0858149 * 2.6327407 * 3.0614539 8 H 2.1797319 * 1.0859250 * 2.4406465 * 2.6198159 * H H H H 1 C 1.0856780 * 2.1722875 * 2.1769448 * 2.1797319 * 2 C 2.1769801 * 1.0860593 * 1.0858149 * 1.0859250 * 3 H 1.7647053 * 3.0617173 2.6327407 * 2.4406465 * 4 H 1.7584121 * 2.4292107 * 3.0614539 2.6198159 * 5 H 0.0000000 2.6154434 * 2.4362759 * 3.0677649 6 H 2.6154434 * 0.0000000 1.7515598 * 1.7585453 * 7 H 2.4362759 * 1.7515598 * 0.0000000 1.7642764 * 8 H 3.0677649 1.7585453 * 1.7642764 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07972752E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 265.09%, TOTAL = 95.43% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305410596 -78.305410596 0.000914242 0.000379048 0.000000000 1.000000000 2 1 0 -78.305412799 -0.000002203 0.000416170 0.000116434 0.000000000 1.000000000 3 2 0 -78.305413029 -0.000000230 0.000009590 0.000006845 0.000000000 1.000000000 4 3 0 -78.305413029 0.000000000 0.000003537 0.000001436 0.000000000 1.000000000 5 4 0 -78.305413029 0.000000000 0.000000308 0.000000162 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3054130294 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 250.09%, TOTAL = 95.52% NSERCH= 5 ENERGY= -78.3054130 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001604 -0.0021773 0.0020638 2 C 6.0 -0.0001605 0.0029776 0.0007222 3 H 1.0 -0.0000506 0.0015230 -0.0019413 4 H 1.0 0.0000271 -0.0001439 0.0000208 5 H 1.0 0.0002353 -0.0000404 0.0000494 6 H 1.0 -0.0000602 0.0000519 0.0000968 7 H 1.0 0.0000107 -0.0023700 -0.0010470 8 H 1.0 0.0001586 0.0001792 0.0000352 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5392716 -0.0000493 2 STRETCH 3 1 1.0861714 0.0001970 3 BEND 3 1 2 110.8923453 -0.0000560 4 STRETCH 4 1 1.0861129 -0.0000391 5 BEND 4 1 2 110.5379508 -0.0000286 6 TORSION 4 1 2 3 119.2585724 0.0002729 7 STRETCH 5 1 1.0856780 -0.0000293 8 BEND 5 1 2 110.8790970 -0.0004934 9 TORSION 5 1 2 3 -120.8428277 0.0000523 10 STRETCH 6 2 1.0860593 -0.0001215 11 BEND 6 2 1 110.4824249 -0.0000387 12 TORSION 6 2 1 3 -164.3885932 -0.0000458 13 STRETCH 7 2 1.0858149 -0.0001533 14 BEND 7 2 1 110.8680645 0.0001358 15 TORSION 7 2 1 3 76.5306000 0.0049574 16 STRETCH 8 2 1.0859250 0.0002149 17 BEND 8 2 1 111.0843404 0.0001795 18 TORSION 8 2 1 3 -44.3952206 0.0001307 MAXIMUM GRADIENT = 0.0004934 RMS GRADIENT = 0.0001706 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000197037 PREDICTED ENERGY CHANGE WAS -0.0000186867 RATIO= 1.054 GDIIS STEP HAS LENGTH = 0.003200 RADIUS OF STEP TAKEN= 0.00320 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000128 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7696141105 -0.0013962829 0.0019042729 C 6.0 0.7697185896 0.0020380706 -0.0003424241 H 1.0 -1.1578768815 0.8427509747 0.5639016911 H 1.0 -1.1525496610 0.0762425030 -1.0115588595 H 1.0 -1.1562627875 -0.9166807140 0.4395539231 H 1.0 1.1504070078 -0.6616835143 -0.7713817592 H 1.0 1.1582084524 -0.3464323165 0.9521005088 H 1.0 1.1568298553 0.9981614875 -0.1912121023 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9089276 1.5393382 2 STRETCH 3 1 2.0520491 1.0858976 3 BEND 3 1 2 1.9353901 110.8896842 4 STRETCH 4 1 2.0525722 1.0861745 5 BEND 4 1 2 1.9294692 110.5504392 6 TORSION 4 1 2 3 2.0799805 119.1741033 7 STRETCH 5 1 2.0517066 1.0857164 8 BEND 5 1 2 1.9375544 111.0136898 9 TORSION 5 1 2 3 -2.1092712 -120.8523358 10 STRETCH 6 2 2.0527260 1.0862558 11 BEND 6 2 1 1.9285071 110.4953156 12 TORSION 6 2 1 3 -2.8689597 -164.3792823 13 STRETCH 7 2 2.0523361 1.0860495 14 BEND 7 2 1 1.9344722 110.8370916 15 TORSION 7 2 1 3 1.3357109 76.5306000 16 STRETCH 8 2 2.0515048 1.0856096 17 BEND 8 2 1 1.9378712 111.0318417 18 TORSION 8 2 1 3 -0.7753654 -44.4251662 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5393382 H 1 1.0858976 2 110.8896842 H 1 1.0861745 2 110.5504392 3 119.1741033 0 H 1 1.0857164 2 111.0136898 3 -120.8523358 0 H 2 1.0862558 1 110.4953156 3 -164.3792823 0 H 2 1.0860495 1 110.8370916 3 76.5306000 0 H 2 1.0856096 1 111.0318417 3 -44.4251662 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5393382 * 1.0858976 * 1.0861745 * 2 C 1.5393382 * 0.0000000 2.1773364 * 2.1732879 * 3 H 1.0858976 * 2.1773364 * 0.0000000 1.7520387 * 4 H 1.0861745 * 2.1732879 * 1.7520387 * 0.0000000 5 H 1.0857164 * 2.1787513 * 1.7638211 * 1.7583056 * 6 H 2.1726554 * 1.0862558 * 3.0617772 2.4301912 * 7 H 2.1767918 * 1.0860495 * 2.6323196 * 3.0617340 8 H 2.1788979 * 1.0856096 * 2.4397165 * 2.6184226 * H H H H 1 C 1.0857164 * 2.1726554 * 2.1767918 * 2.1788979 * 2 C 2.1787513 * 1.0862558 * 1.0860495 * 1.0856096 * 3 H 1.7638211 * 3.0617772 2.6323196 * 2.4397165 * 4 H 1.7583056 * 2.4301912 * 3.0617340 2.6184226 * 5 H 0.0000000 2.6176544 * 2.4381682 * 3.0683683 6 H 2.6176544 * 0.0000000 1.7520945 * 1.7583298 * 7 H 2.4381682 * 1.7520945 * 0.0000000 1.7649641 * 8 H 3.0683683 1.7583298 * 1.7649641 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07967456E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305413596 -78.305413596 0.000415350 0.000190265 0.000000000 1.000000000 2 1 0 -78.305413916 -0.000000320 0.000188825 0.000062911 0.000000000 1.000000000 3 2 0 -78.305413950 -0.000000034 0.000005116 0.000004475 0.000000000 1.000000000 4 3 0 -78.305413950 0.000000000 0.000002162 0.000000813 0.000000000 1.000000000 5 4 0 -78.305413950 0.000000000 0.000000192 0.000000098 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3054139502 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 4.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 250.43%, TOTAL = 95.47% NSERCH= 6 ENERGY= -78.3054140 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001289 -0.0022316 0.0023158 2 C 6.0 0.0001030 0.0035487 0.0006227 3 H 1.0 -0.0000590 0.0012795 -0.0021296 4 H 1.0 -0.0000700 -0.0000492 0.0000274 5 H 1.0 -0.0000546 0.0000476 0.0000798 6 H 1.0 0.0000151 -0.0000174 -0.0000547 7 H 1.0 -0.0000314 -0.0025138 -0.0008257 8 H 1.0 -0.0000320 -0.0000637 -0.0000357 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5393382 0.0000573 2 STRETCH 3 1 1.0858976 -0.0000864 3 BEND 3 1 2 110.8896842 0.0001842 4 STRETCH 4 1 1.0861745 -0.0000044 5 BEND 4 1 2 110.5504392 0.0001571 6 TORSION 4 1 2 3 119.1741033 0.0000900 7 STRETCH 5 1 1.0857164 0.0000115 8 BEND 5 1 2 111.0136898 0.0001110 9 TORSION 5 1 2 3 -120.8523358 0.0001771 10 STRETCH 6 2 1.0862558 0.0000547 11 BEND 6 2 1 110.4953156 -0.0000088 12 TORSION 6 2 1 3 -164.3792823 0.0000434 13 STRETCH 7 2 1.0860495 0.0000713 14 BEND 7 2 1 110.8370916 -0.0001342 15 TORSION 7 2 1 3 76.5306000 0.0050722 16 STRETCH 8 2 1.0856096 -0.0000636 17 BEND 8 2 1 111.0318417 -0.0000203 18 TORSION 8 2 1 3 -44.4251662 -0.0000902 MAXIMUM GRADIENT = 0.0001842 RMS GRADIENT = 0.0000949 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000009209 PREDICTED ENERGY CHANGE WAS -0.0000011392 RATIO= 0.808 GDIIS STEP HAS LENGTH = 0.001383 RADIUS OF STEP TAKEN= 0.00138 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000019 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7696351127 -0.0014486398 0.0019430857 C 6.0 0.7696408540 0.0020225665 -0.0003580315 H 1.0 -1.1571834314 0.8431267814 0.5638789728 H 1.0 -1.1520924913 0.0764457552 -1.0116880249 H 1.0 -1.1563376215 -0.9168395673 0.4392779497 H 1.0 1.1504666084 -0.6617221383 -0.7712449286 H 1.0 1.1584953577 -0.3460915962 0.9520067604 H 1.0 1.1565832174 0.9982471951 -0.1911036299 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9088207 1.5392816 2 STRETCH 3 1 2.0521358 1.0859435 3 BEND 3 1 2 1.9346684 110.8483354 4 STRETCH 4 1 2.0525847 1.0861810 5 BEND 4 1 2 1.9289588 110.5211990 6 TORSION 4 1 2 3 2.0794372 119.1429758 7 STRETCH 5 1 2.0516728 1.0856985 8 BEND 5 1 2 1.9376506 111.0191995 9 TORSION 5 1 2 3 -2.1099036 -120.8885706 10 STRETCH 6 2 2.0526392 1.0862099 11 BEND 6 2 1 1.9286687 110.5045766 12 TORSION 6 2 1 3 -2.8687920 -164.3696755 13 STRETCH 7 2 2.0522373 1.0859972 14 BEND 7 2 1 1.9348092 110.8563999 15 TORSION 7 2 1 3 1.3357109 76.5306000 16 STRETCH 8 2 2.0515253 1.0856205 17 BEND 8 2 1 1.9377310 111.0238068 18 TORSION 8 2 1 3 -0.7749164 -44.3994384 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5392816 H 1 1.0859435 2 110.8483354 H 1 1.0861810 2 110.5211990 3 119.1429758 0 H 1 1.0856985 2 111.0191995 3 -120.8885706 0 H 2 1.0862099 1 110.5045766 3 -164.3696755 0 H 2 1.0859972 1 110.8563999 3 76.5306000 0 H 2 1.0856205 1 111.0238068 3 -44.3994384 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5392816 * 1.0859435 * 1.0861810 * 2 C 1.5392816 * 0.0000000 2.1768031 * 2.1728751 * 3 H 1.0859435 * 2.1768031 * 0.0000000 1.7522092 * 4 H 1.0861810 * 2.1728751 * 1.7522092 * 0.0000000 5 H 1.0856985 * 2.1787566 * 1.7643718 * 1.7583902 * 6 H 2.1726876 * 1.0862099 * 3.0614335 2.4299142 * 7 H 2.1769444 * 1.0859972 * 2.6319673 * 3.0616093 8 H 2.1787556 * 1.0856205 * 2.4387655 * 2.6178350 * H H H H 1 C 1.0856985 * 2.1726876 * 2.1769444 * 2.1787556 * 2 C 2.1787566 * 1.0862099 * 1.0859972 * 1.0856205 * 3 H 1.7643718 * 3.0614335 2.6319673 * 2.4387655 * 4 H 1.7583902 * 2.4299142 * 3.0616093 2.6178350 * 5 H 0.0000000 2.6175936 * 2.4386668 * 3.0683124 6 H 2.6175936 * 0.0000000 1.7519371 * 1.7584367 * 7 H 2.4386668 * 1.7519371 * 0.0000000 1.7646393 * 8 H 3.0683124 1.7584367 * 1.7646393 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07972864E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305414168 -78.305414168 0.000109583 0.000068245 0.000000000 1.000000000 2 1 0 -78.305414211 -0.000000044 0.000047347 0.000023160 0.000000000 1.000000000 3 2 0 -78.305414216 -0.000000004 0.000002609 0.000001791 0.000000000 1.000000000 4 3 0 -78.305414216 0.000000000 0.000001048 0.000000322 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3054142158 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 776.72%, TOTAL = 95.54% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% NSERCH= 7 ENERGY= -78.3054142 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000063 -0.0023351 0.0023772 2 C 6.0 0.0000066 0.0035106 0.0005874 3 H 1.0 0.0000369 0.0013850 -0.0021235 4 H 1.0 -0.0000115 -0.0000503 -0.0000004 5 H 1.0 -0.0000157 0.0000130 0.0000337 6 H 1.0 0.0000032 -0.0000138 -0.0000096 7 H 1.0 0.0000002 -0.0024640 -0.0008820 8 H 1.0 -0.0000260 -0.0000453 0.0000172 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5392816 -0.0000134 2 STRETCH 3 1 1.0859435 -0.0000349 3 BEND 3 1 2 110.8483354 -0.0000677 4 STRETCH 4 1 1.0861810 0.0000008 5 BEND 4 1 2 110.5211990 0.0000249 6 TORSION 4 1 2 3 119.1429758 0.0000964 7 STRETCH 5 1 1.0856985 0.0000082 8 BEND 5 1 2 111.0191995 0.0000280 9 TORSION 5 1 2 3 -120.8885706 0.0000689 10 STRETCH 6 2 1.0862099 0.0000164 11 BEND 6 2 1 110.5045766 -0.0000057 12 TORSION 6 2 1 3 -164.3696755 -0.0000080 13 STRETCH 7 2 1.0859972 0.0000164 14 BEND 7 2 1 110.8563999 -0.0000217 15 TORSION 7 2 1 3 76.5306000 0.0050189 16 STRETCH 8 2 1.0856205 -0.0000538 17 BEND 8 2 1 111.0238068 -0.0000150 18 TORSION 8 2 1 3 -44.3994384 0.0000161 MAXIMUM GRADIENT = 0.0000964 RMS GRADIENT = 0.0000380 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000002655 PREDICTED ENERGY CHANGE WAS -0.0000002301 RATIO= 1.154 GDIIS STEP HAS LENGTH = 0.000875 RADIUS OF STEP TAKEN= 0.00088 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7696507682 -0.0014708999 0.0019862731 C 6.0 0.7696357618 0.0020061275 -0.0003549608 H 1.0 -1.1573625050 0.8432131706 0.5637675997 H 1.0 -1.1519101294 0.0768126438 -1.0116840639 H 1.0 -1.1563321796 -0.9169842184 0.4390207066 H 1.0 1.1504771596 -0.6617653532 -0.7711587152 H 1.0 1.1586470393 -0.3458901398 0.9519865529 H 1.0 1.1566592929 0.9982411101 -0.1913557678 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9088408 1.5392922 2 STRETCH 3 1 2.0522546 1.0860064 3 BEND 3 1 2 1.9348182 110.8569169 4 STRETCH 4 1 2.0525750 1.0861759 5 BEND 4 1 2 1.9287387 110.5085898 6 TORSION 4 1 2 3 2.0788630 119.1100777 7 STRETCH 5 1 2.0516250 1.0856732 8 BEND 5 1 2 1.9376531 111.0193474 9 TORSION 5 1 2 3 -2.1104271 -120.9185659 10 STRETCH 6 2 2.0525690 1.0861727 11 BEND 6 2 1 1.9287140 110.5071693 12 TORSION 6 2 1 3 -2.8686773 -164.3630994 13 STRETCH 7 2 2.0521729 1.0859631 14 BEND 7 2 1 1.9349504 110.8644907 15 TORSION 7 2 1 3 1.3357109 76.5306000 16 STRETCH 8 2 2.0516828 1.0857038 17 BEND 8 2 1 1.9377906 111.0272214 18 TORSION 8 2 1 3 -0.7749566 -44.4017435 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5392922 H 1 1.0860064 2 110.8569169 H 1 1.0861759 2 110.5085898 3 119.1100777 0 H 1 1.0856732 2 111.0193474 3 -120.9185659 0 H 2 1.0861727 1 110.5071693 3 -164.3630994 0 H 2 1.0859631 1 110.8644907 3 76.5306000 0 H 2 1.0857038 1 111.0272214 3 -44.4017435 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5392922 * 1.0860064 * 1.0861759 * 2 C 1.5392922 * 0.0000000 2.1769671 * 2.1727221 * 3 H 1.0860064 * 2.1769671 * 0.0000000 1.7519839 * 4 H 1.0861759 * 2.1727221 * 1.7519839 * 0.0000000 5 H 1.0856732 * 2.1787489 * 1.7646126 * 1.7584641 * 6 H 2.1727018 * 1.0861727 * 3.0615539 2.4298842 * 7 H 2.1770295 * 1.0859631 * 2.6322198 * 3.0615934 8 H 2.1788703 * 1.0857038 * 2.4390453 * 2.6175297 * H H H H 1 C 1.0856732 * 2.1727018 * 2.1770295 * 2.1788703 * 2 C 2.1787489 * 1.0861727 * 1.0859631 * 1.0857038 * 3 H 1.7646126 * 3.0615539 2.6322198 * 2.4390453 * 4 H 1.7584641 * 2.4298842 * 3.0615934 2.6175297 * 5 H 0.0000000 2.6174492 * 2.4389365 * 3.0684511 6 H 2.6174492 * 0.0000000 1.7518771 * 1.7583604 * 7 H 2.4389365 * 1.7518771 * 0.0000000 1.7646315 * 8 H 3.0684511 1.7583604 * 1.7646315 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07970989E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305414265 -78.305414265 0.000093657 0.000040116 0.000000000 1.000000000 2 1 0 -78.305414284 -0.000000019 0.000042461 0.000013001 0.000000000 1.000000000 3 2 0 -78.305414286 -0.000000002 0.000001241 0.000000556 0.000000000 1.000000000 4 3 0 -78.305414286 0.000000000 0.000000452 0.000000135 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3054142862 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 478.59%, TOTAL = 95.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% NSERCH= 8 ENERGY= -78.3054143 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000100 -0.0024459 0.0024313 2 C 6.0 -0.0000246 0.0033908 0.0005975 3 H 1.0 -0.0000019 0.0014575 -0.0021505 4 H 1.0 -0.0000009 -0.0000030 0.0000121 5 H 1.0 0.0000104 0.0000121 0.0000146 6 H 1.0 0.0000071 0.0000218 0.0000124 7 H 1.0 0.0000025 -0.0024469 -0.0009131 8 H 1.0 0.0000174 0.0000136 -0.0000044 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5392922 0.0000050 2 STRETCH 3 1 1.0860064 0.0000219 3 BEND 3 1 2 110.8569169 -0.0000273 4 STRETCH 4 1 1.0861759 -0.0000112 5 BEND 4 1 2 110.5085898 0.0000105 6 TORSION 4 1 2 3 119.1100777 0.0000039 7 STRETCH 5 1 1.0856732 -0.0000080 8 BEND 5 1 2 111.0193474 -0.0000166 9 TORSION 5 1 2 3 -120.9185659 0.0000352 10 STRETCH 6 2 1.0861727 -0.0000196 11 BEND 6 2 1 110.5071693 0.0000307 12 TORSION 6 2 1 3 -164.3630994 0.0000162 13 STRETCH 7 2 1.0859631 -0.0000160 14 BEND 7 2 1 110.8644907 0.0000088 15 TORSION 7 2 1 3 76.5306000 0.0050081 16 STRETCH 8 2 1.0857038 0.0000194 17 BEND 8 2 1 111.0272214 0.0000229 18 TORSION 8 2 1 3 -44.4017435 -0.0000033 MAXIMUM GRADIENT = 0.0000352 RMS GRADIENT = 0.0000181 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7696507682 -0.0014708999 0.0019862731 C 6.0 0.7696357618 0.0020061275 -0.0003549608 H 1.0 -1.1573625050 0.8432131706 0.5637675997 H 1.0 -1.1519101294 0.0768126438 -1.0116840639 H 1.0 -1.1563321796 -0.9169842184 0.4390207066 H 1.0 1.1504771596 -0.6617653532 -0.7711587152 H 1.0 1.1586470393 -0.3458901398 0.9519865529 H 1.0 1.1566592929 0.9982411101 -0.1913557678 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9088408 1.5392922 2 STRETCH 3 1 2.0522546 1.0860064 3 BEND 3 1 2 1.9348182 110.8569169 4 STRETCH 4 1 2.0525750 1.0861759 5 BEND 4 1 2 1.9287387 110.5085898 6 TORSION 4 1 2 3 2.0788630 119.1100777 7 STRETCH 5 1 2.0516250 1.0856732 8 BEND 5 1 2 1.9376531 111.0193474 9 TORSION 5 1 2 3 -2.1104271 -120.9185659 10 STRETCH 6 2 2.0525690 1.0861727 11 BEND 6 2 1 1.9287140 110.5071693 12 TORSION 6 2 1 3 -2.8686773 -164.3630994 13 STRETCH 7 2 2.0521729 1.0859631 14 BEND 7 2 1 1.9349504 110.8644907 15 TORSION 7 2 1 3 1.3357109 76.5306000 16 STRETCH 8 2 2.0516828 1.0857038 17 BEND 8 2 1 1.9377906 111.0272214 18 TORSION 8 2 1 3 -0.7749566 -44.4017435 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5392922 H 1 1.0860064 2 110.8569169 H 1 1.0861759 2 110.5085898 3 119.1100777 0 H 1 1.0856732 2 111.0193474 3 -120.9185659 0 H 2 1.0861727 1 110.5071693 3 -164.3630994 0 H 2 1.0859631 1 110.8644907 3 76.5306000 0 H 2 1.0857038 1 111.0272214 3 -44.4017435 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5392922 * 1.0860064 * 1.0861759 * 2 C 1.5392922 * 0.0000000 2.1769671 * 2.1727221 * 3 H 1.0860064 * 2.1769671 * 0.0000000 1.7519839 * 4 H 1.0861759 * 2.1727221 * 1.7519839 * 0.0000000 5 H 1.0856732 * 2.1787489 * 1.7646126 * 1.7584641 * 6 H 2.1727018 * 1.0861727 * 3.0615539 2.4298842 * 7 H 2.1770295 * 1.0859631 * 2.6322198 * 3.0615934 8 H 2.1788703 * 1.0857038 * 2.4390453 * 2.6175297 * H H H H 1 C 1.0856732 * 2.1727018 * 2.1770295 * 2.1788703 * 2 C 2.1787489 * 1.0861727 * 1.0859631 * 1.0857038 * 3 H 1.7646126 * 3.0615539 2.6322198 * 2.4390453 * 4 H 1.7584641 * 2.4298842 * 3.0615934 2.6175297 * 5 H 0.0000000 2.6174492 * 2.4389365 * 3.0684511 6 H 2.6174492 * 0.0000000 1.7518771 * 1.7583604 * 7 H 2.4389365 * 1.7518771 * 0.0000000 1.7646315 * 8 H 3.0684511 1.7583604 * 1.7646315 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2537427306 ELECTRONIC ENERGY = -120.5591570167 TOTAL ENERGY = -78.3054142862 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0353 -11.0350 -0.9805 -0.8124 -0.5730 A A A A A 1 C 1 S 0.709994 -0.692727 -0.165504 -0.145590 0.000499 2 C 1 S 0.030991 -0.022381 0.454744 0.437507 -0.001682 3 C 1 X 0.002610 0.003341 0.058051 -0.148179 0.000147 4 C 1 Y 0.000031 -0.000017 0.000471 0.000603 0.380582 5 C 1 Z -0.000047 0.000037 -0.000964 -0.000914 -0.124191 6 C 2 S -0.692006 -0.710697 -0.165504 0.145588 -0.000501 7 C 2 S -0.030408 -0.023168 0.454742 -0.437501 0.001698 8 C 2 X 0.002694 -0.003274 -0.058043 -0.148207 0.000134 9 C 2 Y 0.000051 0.000039 -0.000940 0.001118 0.379189 10 C 2 Z 0.000016 0.000026 -0.000420 0.000596 -0.128327 11 H 3 S -0.005075 0.004852 0.111721 0.169181 0.192365 12 H 4 S -0.005081 0.004857 0.112017 0.168942 0.117683 13 H 5 S -0.005076 0.004846 0.111807 0.168968 -0.310095 14 H 6 S 0.004955 0.004986 0.112018 -0.168946 -0.115449 15 H 7 S 0.004949 0.004981 0.111728 -0.169200 -0.194231 16 H 8 S 0.004950 0.004974 0.111795 -0.168962 0.309738 6 7 8 9 10 -0.5706 -0.4716 -0.4616 -0.4585 0.6497 A A A A A 1 C 1 S 0.000471 -0.021741 0.000999 -0.000155 0.001349 2 C 1 S -0.001762 0.091826 -0.004138 0.000484 -0.008800 3 C 1 X 0.000986 0.540346 -0.015552 -0.001253 0.006875 4 C 1 Y -0.126470 0.011467 0.386253 0.124145 -0.178514 5 C 1 Z -0.380829 -0.002104 -0.126222 0.388008 -0.695445 6 C 2 S 0.000481 -0.021757 0.001001 0.000192 0.001522 7 C 2 S -0.001793 0.091885 -0.004150 -0.000639 -0.009816 8 C 2 X -0.001604 -0.540336 0.015548 -0.001194 -0.006788 9 C 2 Y -0.126633 -0.010351 -0.385002 -0.132771 -0.273761 10 C 2 Z -0.380709 0.005487 0.130033 -0.385218 -0.663837 11 H 3 S -0.248586 -0.137286 0.240673 0.308628 0.550326 12 H 4 S 0.289860 -0.139699 0.153549 -0.361223 -0.670166 13 H 5 S -0.041521 -0.155137 -0.381464 0.051980 0.133282 14 H 6 S 0.290720 -0.139310 0.150843 0.362561 -0.672179 15 H 7 S -0.247066 -0.137596 0.242993 -0.306692 0.546572 16 H 8 S -0.043880 -0.155192 -0.381105 -0.054690 0.139191 11 12 13 14 15 0.6535 0.6859 0.7368 0.7822 0.7904 A A A A A 1 C 1 S -0.005531 0.095225 0.149682 -0.175086 -0.039239 2 C 1 S 0.032545 -0.547082 -0.969361 1.116481 0.250290 3 C 1 X 0.031155 -0.983485 0.440943 -0.191795 -0.027798 4 C 1 Y -0.697319 -0.028373 0.018643 0.059834 -0.221744 5 C 1 Z 0.183190 -0.004134 0.005155 0.168812 -0.801841 6 C 2 S 0.005567 -0.095369 0.149442 0.175189 0.039311 7 C 2 S -0.032753 0.547997 -0.967887 -1.117170 -0.250747 8 C 2 X 0.031116 -0.983051 -0.441781 -0.192442 -0.026736 9 C 2 Y -0.668062 -0.020137 -0.011562 -0.054323 0.302446 10 C 2 Z 0.271095 0.020841 0.015680 -0.169951 0.775022 11 H 3 S 0.457443 -0.046387 0.506887 -0.647912 0.392338 12 H 4 S 0.240855 -0.067605 0.522963 -0.394592 -0.754305 13 H 5 S -0.709683 -0.091421 0.536432 -0.550844 0.015895 14 H 6 S -0.235076 0.066448 0.522555 0.394332 0.756202 15 H 7 S -0.461876 0.046503 0.506744 0.646651 -0.388586 16 H 8 S 0.708707 0.091015 0.535854 0.553461 -0.020759 16 0.7967 A 1 C 1 S -0.003098 2 C 1 S 0.020126 3 C 1 X -0.009692 4 C 1 Y 0.824367 5 C 1 Z -0.226814 6 C 2 S -0.003399 7 C 2 S 0.022078 8 C 2 X 0.010118 9 C 2 Y -0.796008 10 C 2 Z 0.312156 11 H 3 S -0.469221 12 H 4 S -0.232583 13 H 5 S 0.667557 14 H 6 S -0.228162 15 H 7 S -0.474396 16 H 8 S 0.665528 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.3217012653 TWO ELECTRON ENERGY = 67.7625442486 NUCLEAR REPULSION ENERGY = 42.2537427306 ------------------ TOTAL ENERGY = -78.3054142862 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7625442486 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.9950916743 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2537427306 ------------------ TOTAL POTENTIAL ENERGY = -155.9788046952 TOTAL KINETIC ENERGY = 77.6733904090 VIRIAL RATIO (V/T) = 2.0081369421 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.027065 0.975909 0.721111 0.577721 0.560034 2 0.975690 1.027283 0.721105 0.577747 0.559993 3 -0.000472 -0.000519 0.092754 0.141056 0.111169 4 -0.000472 -0.000520 0.093381 0.140671 0.041291 5 -0.000472 -0.000519 0.092759 0.140520 0.287555 6 -0.000446 -0.000545 0.093386 0.140681 0.039734 7 -0.000446 -0.000545 0.092763 0.141086 0.113327 8 -0.000447 -0.000544 0.092741 0.140517 0.286897 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.561135 0.835492 0.458328 0.458351 2 0.560978 0.835470 0.458363 0.458522 3 0.183539 0.049866 0.138203 0.226075 4 0.250299 0.051587 0.056629 0.309095 5 0.005188 0.063072 0.346789 0.006318 6 0.251783 0.051312 0.054658 0.311409 7 0.181288 0.050082 0.140878 0.223232 8 0.005790 0.063118 0.346152 0.006996 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18150 1.01094 3 C 1 X 0.96410 1.00040 4 C 1 Y 1.01812 1.04293 5 C 1 Z 1.01941 1.04450 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18150 1.01094 8 C 2 X 0.96411 1.00040 9 C 2 Y 1.01830 1.04317 10 C 2 Z 1.01923 1.04427 11 H 3 S 0.94167 0.97202 12 H 4 S 0.94196 0.97225 13 H 5 S 0.94121 0.97163 14 H 6 S 0.94197 0.97226 15 H 7 S 0.94167 0.97201 16 H 8 S 0.94122 0.97164 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7196738 2 0.3618058 4.7196935 3 0.3848853 -0.0203991 0.6239481 4 0.3846310 -0.0205504 -0.0224865 0.6251644 5 0.3853687 -0.0202777 -0.0217249 -0.0220767 0.6225350 6 -0.0205516 0.3846229 0.0018195 -0.0037972 -0.0007425 7 -0.0203955 0.3848961 -0.0007212 0.0018192 -0.0036504 8 -0.0202723 0.3853619 -0.0036498 -0.0007422 0.0017788 6 7 8 6 0.6251961 7 -0.0224916 0.6239327 8 -0.0220828 -0.0217241 0.6225514 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.175145 -0.175145 6.084089 -0.084089 2 C 6.175153 -0.175153 6.084097 -0.084097 3 H 0.941671 0.058329 0.972015 0.027985 4 H 0.941961 0.058039 0.972252 0.027748 5 H 0.941210 0.058790 0.971632 0.028368 6 H 0.941973 0.058027 0.972262 0.027738 7 H 0.941665 0.058335 0.972012 0.027988 8 H 0.941221 0.058779 0.971640 0.028360 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.539 1.009 1 3 1.086 0.984 1 4 1.086 0.984 1 5 1.086 0.984 2 6 1.086 0.984 2 7 1.086 0.984 2 8 1.086 0.984 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000014 -0.001449 -0.004327 0.004563 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3054142862 -9.955151098E-06-2.445936480E-03 2.431348962E-03-2.461193988E-05 3.390823669E-03 5.975071960E-04-1.924862646E-06 1.457525896E-03-2.150501080E-03-8.591788678E-07 -2.973770984E-06 1.209913874E-05 1.040377276E-05 1.207248212E-05 1.462436712E-05 7.113004455E-06 2.183957905E-05 1.236634786E-05 2.471764968E-06-2.446909134E-03 -9.130775566E-04 1.736259008E-05 1.355775911E-05-4.367375152E-06 -1.368413448E-05-1.449180997E-03-4.327012038E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 16.52385 COORD 2= 0.00000 HAS ENERGY VALUE -78.3054142862 C -0.7696507682 -0.0014708999 0.0019862731 C 0.7696357618 0.0020061275 -0.0003549608 H -1.1573625050 0.8432131706 0.5637675997 H -1.1519101294 0.0768126438 -1.0116840639 H -1.1563321796 -0.9169842184 0.4390207066 H 1.1504771596 -0.6617653532 -0.7711587152 H 1.1586470393 -0.3458901398 0.9519865529 H 1.1566592929 0.9982411101 -0.1913557678 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01715224 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00014497 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.3891394 79.5918240 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7659113746 -0.0005227639 -0.0002480726 C 6.0 0.7655252179 0.0230737294 0.0077014577 H 1.0 -1.1808563746 0.8067994556 0.6462114131 H 1.0 -1.1620401378 0.1483578103 -1.0311881144 H 1.0 -1.1521687431 -0.9750078091 0.3778819997 H 1.0 1.1804727963 -0.7845384341 -0.6383941130 H 1.0 1.1674077742 -0.4616802109 0.9271713161 H 1.0 1.1517825865 0.9975587745 -0.3704286145 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.3891394 79.5918240 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 79.5918240 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04869182E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 301.59%, TOTAL = 95.49% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.283692606 -78.283692606 0.032730855 0.016947705 0.000000000 1.000000000 2 1 0 -78.286835453 -0.003142847 0.017364799 0.006036221 0.000000000 1.000000000 3 2 0 -78.287228372 -0.000392919 0.000883481 0.000455734 0.000000000 1.000000000 4 3 0 -78.287230525 -0.000002152 0.000257631 0.000123544 0.000000000 1.000000000 5 4 0 -78.287230671 -0.000000146 0.000034977 0.000015731 0.000000000 1.000000000 6 5 0 -78.287230673 -0.000000003 0.000008800 0.000003624 0.000000000 1.000000000 7 6 0 -78.287230673 0.000000000 0.000001156 0.000000529 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2872306734 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.87%, TOTAL = 95.55% NSERCH= 0 ENERGY= -78.2872307 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0288328 0.0005501 -0.0000390 2 C 6.0 -0.0294207 0.0541997 0.0164289 3 H 1.0 -0.0085601 0.0169386 0.0132249 4 H 1.0 -0.0082233 0.0023610 -0.0217267 5 H 1.0 -0.0083261 -0.0206868 0.0082295 6 H 1.0 0.0195194 -0.0249755 0.0142167 7 H 1.0 0.0074965 -0.0494541 -0.0034340 8 H 1.0 -0.0013185 0.0210671 -0.0269002 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0037083 2 STRETCH 3 1 1.1143870 0.0231304 3 BEND 3 1 2 110.9854990 -0.0001225 4 STRETCH 4 1 1.1144150 0.0233377 5 BEND 4 1 2 110.9869450 -0.0001352 6 TORSION 4 1 2 3 119.9932530 0.0015137 7 STRETCH 5 1 1.1143600 0.0237687 8 BEND 5 1 2 110.9948120 0.0001919 9 TORSION 5 1 2 3 -120.0061940 0.0003729 10 STRETCH 6 2 1.1143870 0.0171257 11 BEND 6 2 1 110.9854990 0.0294851 12 TORSION 6 2 1 3 179.9743770 -0.0526696 13 STRETCH 7 2 1.1144150 0.0213819 14 BEND 7 2 1 110.9869450 -0.0021254 15 TORSION 7 2 1 3 79.5918240 0.0891444 16 STRETCH 8 2 1.1143600 0.0270937 17 BEND 8 2 1 110.9948120 -0.0244518 18 TORSION 8 2 1 3 -59.9938060 -0.0340692 MAXIMUM GRADIENT = 0.0526696 RMS GRADIENT = 0.0217970 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.348561 TRIM/QA LAMBDA FOR NON-TS MODES = -0.04177144 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00759990 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001824 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7677738007 -0.0061244594 -0.0018203866 C 6.0 0.7683619613 0.0221902682 0.0111395581 H 1.0 -1.1755624044 0.8071893443 0.5828635547 H 1.0 -1.1489096722 0.0910252231 -1.0089663199 H 1.0 -1.1406612485 -0.9328464495 0.4101868989 H 1.0 1.0628692226 -0.7061153024 -0.7445099374 H 1.0 1.1648706114 -0.4003376266 0.9272832492 H 1.0 1.2303903639 0.9497920495 -0.2778191584 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9034723 1.5364514 2 STRETCH 3 1 2.0437248 1.0814926 3 BEND 3 1 2 1.9375259 111.0120586 4 STRETCH 4 1 2.0432174 1.0812241 5 BEND 4 1 2 1.9375993 111.0162601 6 TORSION 4 1 2 3 2.0890892 119.6959966 7 STRETCH 5 1 2.0419614 1.0805594 8 BEND 5 1 2 1.9364987 110.9532039 9 TORSION 5 1 2 3 -2.0957811 -120.0794137 10 STRETCH 6 2 2.0598619 1.0900320 11 BEND 6 2 1 1.8255078 104.5938909 12 TORSION 6 2 1 3 -2.9615232 -169.6827776 13 STRETCH 7 2 2.0484737 1.0840056 14 BEND 7 2 1 1.9451290 111.4476805 15 TORSION 7 2 1 3 1.3891394 79.5918240 16 STRETCH 8 2 2.0330260 1.0758311 17 BEND 8 2 1 2.0297358 116.2952977 18 TORSION 8 2 1 3 -0.9303226 -53.3035598 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5364514 H 1 1.0814926 2 111.0120586 H 1 1.0812241 2 111.0162601 3 119.6959966 0 H 1 1.0805594 2 110.9532039 3 -120.0794137 0 H 2 1.0900320 1 104.5938909 3 -169.6827776 0 H 2 1.0840056 1 111.4476805 3 79.5918240 0 H 2 1.0758311 1 116.2952977 3 -53.3035598 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5364514 * 1.0814926 * 1.0812241 * 2 C 1.5364514 * 0.0000000 2.1730011 * 2.1728518 * 3 H 1.0814926 * 2.1730011 * 0.0000000 1.7457158 * 4 H 1.0812241 * 2.1728518 * 1.7457158 * 0.0000000 5 H 1.0805594 * 2.1715671 * 1.7489311 * 1.7499649 * 6 H 2.0959076 * 1.0900320 * 3.0104132 2.3658690 * 7 H 2.1803101 * 1.0840056 * 2.6560070 * 3.0568086 8 H 2.2321765 * 1.0758311 * 2.5592419 * 2.6330829 * H H H H 1 C 1.0805594 * 2.0959076 * 2.1803101 * 2.2321765 * 2 C 2.1715671 * 1.0900320 * 1.0840056 * 1.0758311 * 3 H 1.7489311 * 3.0104132 2.6560070 * 2.5592419 * 4 H 1.7499649 * 2.3658690 * 3.0568086 2.6330829 * 5 H 0.0000000 2.4980549 * 2.4220717 * 3.1047650 6 H 2.4980549 * 0.0000000 1.7025853 * 1.7285522 * 7 H 2.4220717 * 1.7025853 * 0.0000000 1.8109155 * 8 H 3.1047650 1.7285522 * 1.8109155 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08584388E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.299285625 -78.299285625 0.020281876 0.009970347 0.000000000 1.000000000 2 1 0 -78.300913129 -0.001627504 0.009215932 0.003108677 0.000000000 1.000000000 3 2 0 -78.301069657 -0.000156527 0.000871639 0.000389824 0.000000000 1.000000000 4 3 0 -78.301070721 -0.000001064 0.000100559 0.000049543 0.000000000 1.000000000 5 4 0 -78.301070751 -0.000000030 0.000027937 0.000015839 0.000000000 1.000000000 6 5 0 -78.301070752 -0.000000002 0.000002195 0.000001155 0.000000000 1.000000000 7 6 0 -78.301070752 0.000000000 0.000000634 0.000000200 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3010707523 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 835.73%, TOTAL = 95.59% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% NSERCH= 1 ENERGY= -78.3010708 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0004526 -0.0165874 -0.0063959 2 C 6.0 0.0020784 0.0460391 0.0216054 3 H 1.0 0.0034132 -0.0025647 -0.0033651 4 H 1.0 0.0001684 -0.0006956 0.0043455 5 H 1.0 -0.0007571 0.0047884 -0.0013572 6 H 1.0 -0.0055715 -0.0037655 0.0011673 7 H 1.0 -0.0010629 -0.0150149 -0.0078072 8 H 1.0 0.0021841 -0.0121993 -0.0081928 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5364514 -0.0020368 2 STRETCH 3 1 1.0814926 -0.0050350 3 BEND 3 1 2 111.0120586 -0.0033529 4 STRETCH 4 1 1.0812241 -0.0041696 5 BEND 4 1 2 111.0162601 0.0028524 6 TORSION 4 1 2 3 119.6959966 0.0004702 7 STRETCH 5 1 1.0805594 -0.0043629 8 BEND 5 1 2 110.9532039 0.0048985 9 TORSION 5 1 2 3 -120.0794137 0.0014192 10 STRETCH 6 2 1.0900320 0.0002014 11 BEND 6 2 1 104.5938909 -0.0120914 12 TORSION 6 2 1 3 -169.6827776 -0.0069299 13 STRETCH 7 2 1.0840056 -0.0011345 14 BEND 7 2 1 111.4476805 -0.0021798 15 TORSION 7 2 1 3 79.5918240 0.0321937 16 STRETCH 8 2 1.0758311 -0.0073800 17 BEND 8 2 1 116.2952977 0.0116990 18 TORSION 8 2 1 3 -53.3035598 -0.0210307 MAXIMUM GRADIENT = 0.0210307 RMS GRADIENT = 0.0072474 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0138400790 PREDICTED ENERGY CHANGE WAS -0.0156326889 RATIO= 0.885 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.131023 RADIUS OF STEP TAKEN= 0.13102 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00141095 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000172 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7705963240 -0.0021888844 -0.0001649115 C 6.0 0.7693698979 0.0123041373 0.0060711282 H 1.0 -1.1849512730 0.8275663061 0.5628572947 H 1.0 -1.1428782516 0.0751757419 -1.0145299375 H 1.0 -1.1285725462 -0.9259987652 0.4368564766 H 1.0 1.0932106033 -0.6880405438 -0.7586474285 H 1.0 1.1758311597 -0.3868513029 0.9255029040 H 1.0 1.2019631532 0.9777080532 -0.2223635516 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9102671 1.5400470 2 STRETCH 3 1 2.0503117 1.0849782 3 BEND 3 1 2 1.9525875 111.8750241 4 STRETCH 4 1 2.0471199 1.0832892 5 BEND 4 1 2 1.9249113 110.2892913 6 TORSION 4 1 2 3 2.0864995 119.5476141 7 STRETCH 5 1 2.0462858 1.0828478 8 BEND 5 1 2 1.9144876 109.6920602 9 TORSION 5 1 2 3 -2.1016088 -120.4133137 10 STRETCH 6 2 2.0528984 1.0863471 11 BEND 6 2 1 1.8641535 106.8081290 12 TORSION 6 2 1 3 -2.9089652 -166.6714275 13 STRETCH 7 2 2.0439558 1.0816148 14 BEND 7 2 1 1.9559921 112.0700929 15 TORSION 7 2 1 3 1.3891394 79.5918240 16 STRETCH 8 2 2.0452076 1.0822773 17 BEND 8 2 1 1.9902104 114.0306556 18 TORSION 8 2 1 3 -0.8304372 -47.5805493 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5400470 H 1 1.0849782 2 111.8750241 H 1 1.0832892 2 110.2892913 3 119.5476141 0 H 1 1.0828478 2 109.6920602 3 -120.4133137 0 H 2 1.0863471 1 106.8081290 3 -166.6714275 0 H 2 1.0816148 1 112.0700929 3 79.5918240 0 H 2 1.0822773 1 114.0306556 3 -47.5805493 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5400470 * 1.0849782 * 1.0832892 * 2 C 1.5400470 * 0.0000000 2.1895284 * 2.1684724 * 3 H 1.0849782 * 2.1895284 * 0.0000000 1.7481454 * 4 H 1.0832892 * 2.1684724 * 1.7481454 * 0.0000000 5 H 1.0828478 * 2.1605957 * 1.7589898 * 1.7632577 * 6 H 2.1259032 * 1.0863471 * 3.0386610 2.3765665 * 7 H 2.1893849 * 1.0816148 * 2.6794805 * 3.0583672 8 H 2.2137211 * 1.0822773 * 2.5172355 * 2.6344588 * H H H H 1 C 1.0828478 * 2.1259032 * 2.1893849 * 2.2137211 * 2 C 2.1605957 * 1.0863471 * 1.0816148 * 1.0822773 * 3 H 1.7589898 * 3.0386610 2.6794805 * 2.5172355 * 4 H 1.7632577 * 2.3765665 * 3.0583672 2.6344588 * 5 H 0.0000000 2.5342009 * 2.4165537 * 3.0805953 6 H 2.5342009 * 0.0000000 1.7128641 * 1.7533242 * 7 H 2.4165537 * 1.7128641 * 0.0000000 1.7833403 * 8 H 3.0805953 1.7533242 * 1.7833403 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08270485E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9093 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303337842 -78.303337842 0.012321303 0.004523896 0.000000000 1.000000000 2 1 0 -78.303734953 -0.000397112 0.005498420 0.001573237 0.000000000 1.000000000 3 2 0 -78.303776794 -0.000041841 0.000242147 0.000068615 0.000000000 1.000000000 4 3 0 -78.303776885 -0.000000091 0.000089931 0.000018595 0.000000000 1.000000000 5 4 0 -78.303776891 -0.000000006 0.000004570 0.000002184 0.000000000 1.000000000 6 5 0 -78.303776892 0.000000000 0.000001256 0.000000488 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3037768915 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 362.80%, TOTAL = 95.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% NSERCH= 2 ENERGY= -78.3037769 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0038087 -0.0091135 -0.0045241 2 C 6.0 0.0015447 0.0212878 0.0129711 3 H 1.0 -0.0001696 0.0000813 -0.0026895 4 H 1.0 0.0011102 0.0009882 0.0020760 5 H 1.0 0.0025544 0.0021064 0.0006362 6 H 1.0 -0.0039778 -0.0031016 0.0032123 7 H 1.0 0.0008232 -0.0083841 -0.0085509 8 H 1.0 0.0019237 -0.0038645 -0.0031312 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5400470 0.0003879 2 STRETCH 3 1 1.0849782 -0.0012687 3 BEND 3 1 2 111.8750241 0.0014415 4 STRETCH 4 1 1.0832892 -0.0022549 5 BEND 4 1 2 110.2892913 -0.0007550 6 TORSION 4 1 2 3 119.5476141 -0.0021878 7 STRETCH 5 1 1.0828478 -0.0023847 8 BEND 5 1 2 109.6920602 -0.0038536 9 TORSION 5 1 2 3 -120.4133137 0.0028139 10 STRETCH 6 2 1.0863471 -0.0014475 11 BEND 6 2 1 106.8081290 -0.0076670 12 TORSION 6 2 1 3 -166.6714275 -0.0087264 13 STRETCH 7 2 1.0816148 -0.0038653 14 BEND 7 2 1 112.0700929 0.0047684 15 TORSION 7 2 1 3 79.5918240 0.0210676 16 STRETCH 8 2 1.0822773 -0.0020174 17 BEND 8 2 1 114.0306556 0.0060373 18 TORSION 8 2 1 3 -47.5805493 -0.0073909 MAXIMUM GRADIENT = 0.0087264 RMS GRADIENT = 0.0041672 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0027061392 PREDICTED ENERGY CHANGE WAS -0.0018952895 RATIO= 1.428 NR STEP HAS LENGTH = 0.184651 RADIUS OF STEP TAKEN= 0.18465 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00262952 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000361 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7701069131 0.0014369749 0.0041206013 C 6.0 0.7712522372 0.0006391979 -0.0015174828 H 1.0 -1.1691789746 0.8588945493 0.5400266768 H 1.0 -1.1503368709 0.0306686570 -1.0141587321 H 1.0 -1.1543798706 -0.9093889083 0.4568783161 H 1.0 1.1523388612 -0.6353540103 -0.7951993862 H 1.0 1.1522053165 -0.3741132348 0.9463681184 H 1.0 1.1557143600 1.0045723897 -0.1649098097 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9127665 1.5413697 2 STRETCH 3 1 2.0542351 1.0870544 3 BEND 3 1 2 1.9490759 111.6738254 4 STRETCH 4 1 2.0547868 1.0873464 5 BEND 4 1 2 1.9243908 110.2594734 6 TORSION 4 1 2 3 2.0998029 120.3098466 7 STRETCH 5 1 2.0547320 1.0873174 8 BEND 5 1 2 1.9331766 110.7628614 9 TORSION 5 1 2 3 -2.1241322 -121.7038099 10 STRETCH 6 2 2.0524595 1.0861148 11 BEND 6 2 1 1.9324753 110.7226778 12 TORSION 6 2 1 3 -2.8045260 -160.6875054 13 STRETCH 7 2 2.0562893 1.0881414 14 BEND 7 2 1 1.9252571 110.3091051 15 TORSION 7 2 1 3 1.3891394 79.5918240 16 STRETCH 8 2 2.0548458 1.0873776 17 BEND 8 2 1 1.9322534 110.7099662 18 TORSION 8 2 1 3 -0.7174162 -41.1049195 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5413697 H 1 1.0870544 2 111.6738254 H 1 1.0873464 2 110.2594734 3 120.3098466 0 H 1 1.0873174 2 110.7628614 3 -121.7038099 0 H 2 1.0861148 1 110.7226778 3 -160.6875054 0 H 2 1.0881414 1 110.3091051 3 79.5918240 0 H 2 1.0873776 1 110.7099662 3 -41.1049195 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5413697 * 1.0870544 * 1.0873464 * 2 C 1.5413697 * 0.0000000 2.1897821 * 2.1722911 * 3 H 1.0870544 * 2.1897821 * 0.0000000 1.7611943 * 4 H 1.0873464 * 2.1722911 * 1.7611943 * 0.0000000 5 H 1.0873174 * 2.1786089 * 1.7702991 * 1.7457590 * 6 H 2.1772030 * 1.0861148 * 3.0667658 2.4070407 * 7 H 2.1735116 * 1.0881414 * 2.6597456 * 3.0511005 8 H 2.1779898 * 1.0873776 * 2.4337803 * 2.6434040 * H H H H 1 C 1.0873174 * 2.1772030 * 2.1735116 * 2.1779898 * 2 C 2.1786089 * 1.0861148 * 1.0881414 * 1.0873776 * 3 H 1.7702991 * 3.0667658 2.6597456 * 2.4337803 * 4 H 1.7457590 * 2.4070407 * 3.0511005 2.6434040 * 5 H 0.0000000 2.6388909 * 2.4179445 * 3.0637238 6 H 2.6388909 * 0.0000000 1.7610520 * 1.7568822 * 7 H 2.4179445 * 1.7610520 * 0.0000000 1.7707978 * 8 H 3.0637238 1.7568822 * 1.7707978 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07767165E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9085 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 99.64%, TOTAL = 95.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303822288 -78.303822288 0.018930986 0.008106980 0.000000000 1.000000000 2 1 0 -78.304855727 -0.001033439 0.008612305 0.002650231 0.000000000 1.000000000 3 2 0 -78.304971496 -0.000115769 0.000370624 0.000141946 0.000000000 1.000000000 4 3 0 -78.304971725 -0.000000229 0.000137197 0.000033830 0.000000000 1.000000000 5 4 0 -78.304971740 -0.000000015 0.000006928 0.000002898 0.000000000 1.000000000 6 5 0 -78.304971740 0.000000000 0.000001596 0.000000684 0.000000000 1.000000000 7 6 0 -78.304971740 0.000000000 0.000000215 0.000000081 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3049717404 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 185.46%, TOTAL = 95.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% NSERCH= 3 ENERGY= -78.3049717 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0012057 0.0037895 0.0060449 2 C 6.0 0.0016755 -0.0004418 -0.0020272 3 H 1.0 -0.0011493 0.0021352 -0.0012703 4 H 1.0 -0.0000984 -0.0031155 -0.0009239 5 H 1.0 -0.0006321 -0.0019316 -0.0016263 6 H 1.0 0.0003031 0.0010904 -0.0009800 7 H 1.0 -0.0010714 -0.0030151 0.0016650 8 H 1.0 -0.0002331 0.0014890 -0.0008822 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5413697 0.0006827 2 STRETCH 3 1 1.0870544 0.0014799 3 BEND 3 1 2 111.6738254 0.0013245 4 STRETCH 4 1 1.0873464 0.0008159 5 BEND 4 1 2 110.2594734 -0.0004142 6 TORSION 4 1 2 3 120.3098466 0.0060540 7 STRETCH 5 1 1.0873174 0.0011643 8 BEND 5 1 2 110.7628614 0.0004667 9 TORSION 5 1 2 3 -121.7038099 -0.0044516 10 STRETCH 6 2 1.0861148 0.0001840 11 BEND 6 2 1 110.7226778 0.0005289 12 TORSION 6 2 1 3 -160.6875054 0.0028088 13 STRETCH 7 2 1.0881414 0.0021137 14 BEND 7 2 1 110.3091051 -0.0039676 15 TORSION 7 2 1 3 79.5918240 0.0042339 16 STRETCH 8 2 1.0873776 0.0014248 17 BEND 8 2 1 110.7099662 -0.0016136 18 TORSION 8 2 1 3 -41.1049195 -0.0012198 MAXIMUM GRADIENT = 0.0060540 RMS GRADIENT = 0.0023312 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0011948489 PREDICTED ENERGY CHANGE WAS -0.0015220389 RATIO= 0.785 GDIIS STEP HAS LENGTH = 0.032352 RADIUS OF STEP TAKEN= 0.03235 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00010445 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7702104447 -0.0008416534 0.0025025451 C 6.0 0.7700025113 0.0018787467 -0.0008232823 H 1.0 -1.1646972441 0.8554593906 0.5395483219 H 1.0 -1.1515138212 0.0485798457 -1.0135966259 H 1.0 -1.1537487485 -0.9051283676 0.4655232323 H 1.0 1.1512342108 -0.6420951472 -0.7883360708 H 1.0 1.1622462012 -0.3710205187 0.9407279207 H 1.0 1.1589552289 1.0018563825 -0.1638614038 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9105920 1.5402189 2 STRETCH 3 1 2.0504090 1.0850297 3 BEND 3 1 2 1.9425456 111.2996659 4 STRETCH 4 1 2.0530222 1.0864126 5 BEND 4 1 2 1.9271651 110.4184267 6 TORSION 4 1 2 3 2.0806548 119.2127409 7 STRETCH 5 1 2.0520931 1.0859209 8 BEND 5 1 2 1.9343329 110.8291111 9 TORSION 5 1 2 3 -2.1097138 -120.8776993 10 STRETCH 6 2 2.0529562 1.0863776 11 BEND 6 2 1 1.9299019 110.5752335 12 TORSION 6 2 1 3 -2.8163598 -161.3655287 13 STRETCH 7 2 2.0522701 1.0860146 14 BEND 7 2 1 1.9376682 111.0202102 15 TORSION 7 2 1 3 1.3891394 79.5918240 16 STRETCH 8 2 2.0508717 1.0852746 17 BEND 8 2 1 1.9394303 111.1211695 18 TORSION 8 2 1 3 -0.7199864 -41.2521799 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5402189 H 1 1.0850297 2 111.2996659 H 1 1.0864126 2 110.4184267 3 119.2127409 0 H 1 1.0859209 2 110.8291111 3 -120.8776993 0 H 2 1.0863776 1 110.5752335 3 -161.3655287 0 H 2 1.0860146 1 111.0202102 3 79.5918240 0 H 2 1.0852746 1 111.1211695 3 -41.2521799 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5402189 * 1.0850297 * 1.0864126 * 2 C 1.5402189 * 0.0000000 2.1825821 * 2.1725828 * 3 H 1.0850297 * 2.1825821 * 0.0000000 1.7502822 * 4 H 1.0864126 * 2.1725828 * 1.7502822 * 0.0000000 5 H 1.0859209 * 2.1773745 * 1.7621773 * 1.7599318 * 6 H 2.1745301 * 1.0863776 * 3.0609615 2.4146268 * 7 H 2.1798367 * 1.0860146 * 2.6608014 * 3.0576027 8 H 2.1805413 * 1.0852746 * 2.4321962 * 2.6398965 * H H H H 1 C 1.0859209 * 2.1745301 * 2.1798367 * 2.1805413 * 2 C 2.1773745 * 1.0863776 * 1.0860146 * 1.0852746 * 3 H 1.7621773 * 3.0609615 2.6608014 * 2.4321962 * 4 H 1.7599318 * 2.4146268 * 3.0576027 2.6398965 * 5 H 0.0000000 2.6370999 * 2.4238241 * 3.0628933 6 H 2.6370999 * 0.0000000 1.7502186 * 1.7585804 * 7 H 2.4238241 * 1.7502186 * 0.0000000 1.7620781 * 8 H 3.0628933 1.7585804 * 1.7620781 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1367.52%, TOTAL = 95.63% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07942263E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305096918 -78.305096918 0.002510123 0.000918134 0.000000000 1.000000000 2 1 0 -78.305112753 -0.000015835 0.001020760 0.000242446 0.000000000 1.000000000 3 2 0 -78.305114046 -0.000001292 0.000039077 0.000024078 0.000000000 1.000000000 4 3 0 -78.305114053 -0.000000007 0.000013161 0.000006170 0.000000000 1.000000000 5 4 0 -78.305114053 0.000000000 0.000000835 0.000000488 0.000000000 1.000000000 6 5 0 -78.305114053 0.000000000 0.000000189 0.000000098 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3051140530 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 251.05%, TOTAL = 95.60% NSERCH= 4 ENERGY= -78.3051141 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002269 -0.0006728 0.0030588 2 C 6.0 -0.0003743 0.0030868 0.0000293 3 H 1.0 -0.0005800 0.0004411 -0.0028000 4 H 1.0 0.0001137 0.0001639 -0.0002949 5 H 1.0 0.0002835 -0.0000612 0.0006137 6 H 1.0 0.0003573 -0.0001998 0.0000187 7 H 1.0 0.0004528 -0.0024280 -0.0011456 8 H 1.0 -0.0000260 -0.0003300 0.0005201 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5402189 0.0004112 2 STRETCH 3 1 1.0850297 -0.0008269 3 BEND 3 1 2 111.2996659 0.0019225 4 STRETCH 4 1 1.0864126 0.0002434 5 BEND 4 1 2 110.4184267 -0.0004371 6 TORSION 4 1 2 3 119.2127409 -0.0002867 7 STRETCH 5 1 1.0859209 0.0002125 8 BEND 5 1 2 110.8291111 -0.0007852 9 TORSION 5 1 2 3 -120.8776993 0.0009951 10 STRETCH 6 2 1.0863776 0.0002302 11 BEND 6 2 1 110.5752335 0.0006051 12 TORSION 6 2 1 3 -161.3655287 -0.0003216 13 STRETCH 7 2 1.0860146 0.0000040 14 BEND 7 2 1 111.0202102 0.0009884 15 TORSION 7 2 1 3 79.5918240 0.0051335 16 STRETCH 8 2 1.0852746 -0.0003915 17 BEND 8 2 1 111.1211695 0.0002492 18 TORSION 8 2 1 3 -41.2521799 0.0008809 MAXIMUM GRADIENT = 0.0019225 RMS GRADIENT = 0.0007081 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001423126 PREDICTED ENERGY CHANGE WAS -0.0001536896 RATIO= 0.926 GDIIS STEP HAS LENGTH = 0.010619 RADIUS OF STEP TAKEN= 0.01062 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001137 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.58% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7699068190 -0.0014705642 0.0022487159 C 6.0 0.7697579576 0.0024160921 -0.0004003865 H 1.0 -1.1582980735 0.8574765786 0.5418462833 H 1.0 -1.1522018216 0.0493816614 -1.0130215143 H 1.0 -1.1545699476 -0.9063059914 0.4624172698 H 1.0 1.1482643162 -0.6433692781 -0.7873059247 H 1.0 1.1602817418 -0.3709822624 0.9412439340 H 1.0 1.1582962519 1.0025411300 -0.1671877206 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9095583 1.5396720 2 STRETCH 3 1 2.0525971 1.0861876 3 BEND 3 1 2 1.9352402 110.8810962 4 STRETCH 4 1 2.0523409 1.0860521 5 BEND 4 1 2 1.9286621 110.5042000 6 TORSION 4 1 2 3 2.0796710 119.1563732 7 STRETCH 5 1 2.0514176 1.0855634 8 BEND 5 1 2 1.9360390 110.9268649 9 TORSION 5 1 2 3 -2.1114308 -120.9760763 10 STRETCH 6 2 2.0523558 1.0860599 11 BEND 6 2 1 1.9265077 110.3807629 12 TORSION 6 2 1 3 -2.8189752 -161.5153805 13 STRETCH 7 2 2.0515753 1.0856469 14 BEND 7 2 1 1.9362286 110.9377259 15 TORSION 7 2 1 3 1.3891394 79.5918240 16 STRETCH 8 2 2.0519242 1.0858315 17 BEND 8 2 1 1.9395072 111.1255792 18 TORSION 8 2 1 3 -0.7245854 -41.5156879 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5396720 H 1 1.0861876 2 110.8810962 H 1 1.0860521 2 110.5042000 3 119.1563732 0 H 1 1.0855634 2 110.9268649 3 -120.9760763 0 H 2 1.0860599 1 110.3807629 3 -161.5153805 0 H 2 1.0856469 1 110.9377259 3 79.5918240 0 H 2 1.0858315 1 111.1255792 3 -41.5156879 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5396720 * 1.0861876 * 1.0860521 * 2 C 1.5396720 * 0.0000000 2.1777419 * 2.1729097 * 3 H 1.0861876 * 2.1777419 * 0.0000000 1.7523323 * 4 H 1.0860521 * 2.1729097 * 1.7523323 * 0.0000000 5 H 1.0855634 * 2.1778462 * 1.7655741 * 1.7579147 * 6 H 2.1713616 * 1.0860599 * 3.0560455 2.4130884 * 7 H 2.1780447 * 1.0856469 * 2.6541368 * 3.0567040 8 H 2.1805310 * 1.0858315 * 2.4270110 * 2.6386264 * H H H H 1 C 1.0855634 * 2.1713616 * 2.1780447 * 2.1805310 * 2 C 2.1778462 * 1.0860599 * 1.0856469 * 1.0858315 * 3 H 1.7655741 * 3.0560455 2.6541368 * 2.4270110 * 4 H 1.7579147 * 2.4130884 * 3.0567040 2.6386264 * 5 H 0.0000000 2.6332469 * 2.4237130 * 3.0642209 6 H 2.6332469 * 0.0000000 1.7499211 * 1.7588827 * 7 H 2.4237130 * 1.7499211 * 0.0000000 1.7649904 * 8 H 3.0642209 1.7588827 * 1.7649904 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.57% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07981043E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305122955 -78.305122955 0.001020331 0.000416983 0.000000000 1.000000000 2 1 0 -78.305125418 -0.000002463 0.000462047 0.000130640 0.000000000 1.000000000 3 2 0 -78.305125676 -0.000000258 0.000010017 0.000006627 0.000000000 1.000000000 4 3 0 -78.305125676 -0.000000001 0.000004239 0.000001543 0.000000000 1.000000000 5 4 0 -78.305125676 0.000000000 0.000000415 0.000000180 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3051256761 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 250.60%, TOTAL = 95.56% NSERCH= 5 ENERGY= -78.3051257 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001657 -0.0025124 0.0022262 2 C 6.0 -0.0001407 0.0036166 0.0011427 3 H 1.0 0.0000918 0.0017415 -0.0021994 4 H 1.0 0.0000876 -0.0002234 0.0000365 5 H 1.0 0.0002913 -0.0000510 -0.0000132 6 H 1.0 -0.0002486 -0.0000946 0.0001285 7 H 1.0 0.0000213 -0.0027032 -0.0013918 8 H 1.0 0.0000631 0.0002264 0.0000704 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5396720 -0.0003023 2 STRETCH 3 1 1.0861876 0.0002518 3 BEND 3 1 2 110.8810962 -0.0004167 4 STRETCH 4 1 1.0860521 -0.0000754 5 BEND 4 1 2 110.5042000 -0.0001326 6 TORSION 4 1 2 3 119.1563732 0.0004257 7 STRETCH 5 1 1.0855634 -0.0000663 8 BEND 5 1 2 110.9268649 -0.0005876 9 TORSION 5 1 2 3 -120.9760763 -0.0000666 10 STRETCH 6 2 1.0860599 -0.0001235 11 BEND 6 2 1 110.3807629 -0.0004512 12 TORSION 6 2 1 3 -161.5153805 -0.0002962 13 STRETCH 7 2 1.0856469 -0.0002697 14 BEND 7 2 1 110.9377259 0.0002487 15 TORSION 7 2 1 3 79.5918240 0.0057984 16 STRETCH 8 2 1.0858315 0.0002203 17 BEND 8 2 1 111.1255792 -0.0000348 18 TORSION 8 2 1 3 -41.5156879 0.0002041 MAXIMUM GRADIENT = 0.0005876 RMS GRADIENT = 0.0002808 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000116231 PREDICTED ENERGY CHANGE WAS -0.0000128262 RATIO= 0.906 GDIIS STEP HAS LENGTH = 0.004151 RADIUS OF STEP TAKEN= 0.00415 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000172 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7699664046 -0.0016391436 0.0023708539 C 6.0 0.7700409710 0.0023581721 -0.0005011394 H 1.0 -1.1589226316 0.8572391225 0.5413929810 H 1.0 -1.1530984115 0.0504916566 -1.0125958929 H 1.0 -1.1569862654 -0.9055177193 0.4625859936 H 1.0 1.1503169012 -0.6423623925 -0.7875382223 H 1.0 1.1597214570 -0.3707952581 0.9419306358 H 1.0 1.1580811014 1.0023833192 -0.1680377964 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9102070 1.5400152 2 STRETCH 3 1 2.0523363 1.0860496 3 BEND 3 1 2 1.9358609 110.9166592 4 STRETCH 4 1 2.0524768 1.0861240 5 BEND 4 1 2 1.9293097 110.5413036 6 TORSION 4 1 2 3 2.0778671 119.0530134 7 STRETCH 5 1 2.0515315 1.0856237 8 BEND 5 1 2 1.9384697 111.0661308 9 TORSION 5 1 2 3 -2.1115072 -120.9804509 10 STRETCH 6 2 2.0525086 1.0861408 11 BEND 6 2 1 1.9282878 110.4827547 12 TORSION 6 2 1 3 -2.8176376 -161.4387417 13 STRETCH 7 2 2.0521347 1.0859429 14 BEND 7 2 1 1.9351318 110.8748850 15 TORSION 7 2 1 3 1.3891394 79.5918240 16 STRETCH 8 2 2.0516317 1.0856767 17 BEND 8 2 1 1.9391656 111.1060036 18 TORSION 8 2 1 3 -0.7247743 -41.5265059 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5400152 H 1 1.0860496 2 110.9166592 H 1 1.0861240 2 110.5413036 3 119.0530134 0 H 1 1.0856237 2 111.0661308 3 -120.9804509 0 H 2 1.0861408 1 110.4827547 3 -161.4387417 0 H 2 1.0859429 1 110.8748850 3 79.5918240 0 H 2 1.0856767 1 111.1060036 3 -41.5265059 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5400152 * 1.0860496 * 1.0861240 * 2 C 1.5400152 * 0.0000000 2.1783873 * 2.1737336 * 3 H 1.0860496 * 2.1783873 * 0.0000000 1.7509303 * 4 H 1.0861240 * 2.1737336 * 1.7509303 * 0.0000000 5 H 1.0856237 * 2.1799363 * 1.7645186 * 1.7578767 * 6 H 2.1730096 * 1.0861408 * 3.0573600 2.4158683 * 7 H 2.1777842 * 1.0859429 * 2.6541683 * 3.0572524 8 H 2.1804741 * 1.0856767 * 2.4275224 * 2.6383568 * H H H H 1 C 1.0856237 * 2.1730096 * 2.1777842 * 2.1804741 * 2 C 2.1799363 * 1.0861408 * 1.0859429 * 1.0856767 * 3 H 1.7645186 * 3.0573600 2.6541683 * 2.4275224 * 4 H 1.7578767 * 2.4158683 * 3.0572524 2.6383568 * 5 H 0.0000000 2.6373679 * 2.4254554 * 3.0655032 6 H 2.6373679 * 0.0000000 1.7506855 * 1.7575635 * 7 H 2.4254554 * 1.7506855 * 0.0000000 1.7656874 * 8 H 3.0655032 1.7575635 * 1.7656874 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07951546E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305127140 -78.305127140 0.000384439 0.000158030 0.000000000 1.000000000 2 1 0 -78.305127513 -0.000000373 0.000165961 0.000054032 0.000000000 1.000000000 3 2 0 -78.305127551 -0.000000038 0.000007735 0.000003744 0.000000000 1.000000000 4 3 0 -78.305127551 0.000000000 0.000002724 0.000000880 0.000000000 1.000000000 5 4 0 -78.305127551 0.000000000 0.000000228 0.000000106 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3051275509 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 396.06%, TOTAL = 95.66% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.63% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% NSERCH= 6 ENERGY= -78.3051276 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001042 -0.0026396 0.0025681 2 C 6.0 0.0000917 0.0038001 0.0009040 3 H 1.0 -0.0001053 0.0015485 -0.0023808 4 H 1.0 -0.0000713 -0.0000547 0.0000746 5 H 1.0 -0.0000439 0.0000565 0.0000501 6 H 1.0 0.0000150 0.0000973 0.0000093 7 H 1.0 -0.0000520 -0.0028246 -0.0010855 8 H 1.0 0.0000616 0.0000166 -0.0001398 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5400152 0.0001197 2 STRETCH 3 1 1.0860496 0.0000806 3 BEND 3 1 2 110.9166592 0.0001496 4 STRETCH 4 1 1.0861240 -0.0000472 5 BEND 4 1 2 110.5413036 0.0001931 6 TORSION 4 1 2 3 119.0530134 0.0000972 7 STRETCH 5 1 1.0856237 -0.0000101 8 BEND 5 1 2 111.0661308 0.0001044 9 TORSION 5 1 2 3 -120.9804509 0.0001346 10 STRETCH 6 2 1.0861408 -0.0000592 11 BEND 6 2 1 110.4827547 0.0000789 12 TORSION 6 2 1 3 -161.4387417 0.0001332 13 STRETCH 7 2 1.0859429 0.0000099 14 BEND 7 2 1 110.8748850 -0.0001336 15 TORSION 7 2 1 3 79.5918240 0.0058016 16 STRETCH 8 2 1.0856767 0.0000588 17 BEND 8 2 1 111.1060036 0.0000895 18 TORSION 8 2 1 3 -41.5265059 -0.0002585 MAXIMUM GRADIENT = 0.0002585 RMS GRADIENT = 0.0001167 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000018748 PREDICTED ENERGY CHANGE WAS -0.0000023343 RATIO= 0.803 GDIIS STEP HAS LENGTH = 0.001777 RADIUS OF STEP TAKEN= 0.00178 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000024 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7699472783 -0.0016574136 0.0024236434 C 6.0 0.7699608619 0.0023212581 -0.0005769763 H 1.0 -1.1582927851 0.8574872048 0.5411521443 H 1.0 -1.1525982765 0.0505899003 -1.0127892392 H 1.0 -1.1570198763 -0.9055519537 0.4626032196 H 1.0 1.1503494806 -0.6425490629 -0.7875543229 H 1.0 1.1599391023 -0.3704376296 0.9419387964 H 1.0 1.1574606176 1.0025573351 -0.1673384776 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9100199 1.5399162 2 STRETCH 3 1 2.0520460 1.0858960 3 BEND 3 1 2 1.9353662 110.8883141 4 STRETCH 4 1 2.0526017 1.0861900 5 BEND 4 1 2 1.9287304 110.5081117 6 TORSION 4 1 2 3 2.0773651 119.0242544 7 STRETCH 5 1 2.0515636 1.0856407 8 BEND 5 1 2 1.9385430 111.0703299 9 TORSION 5 1 2 3 -2.1119839 -121.0077665 10 STRETCH 6 2 2.0526693 1.0862258 11 BEND 6 2 1 1.9284410 110.4915332 12 TORSION 6 2 1 3 -2.8173978 -161.4250059 13 STRETCH 7 2 2.0522184 1.0859872 14 BEND 7 2 1 1.9353372 110.8866529 15 TORSION 7 2 1 3 1.3891394 79.5918240 16 STRETCH 8 2 2.0514086 1.0855587 17 BEND 8 2 1 1.9386751 111.0778992 18 TORSION 8 2 1 3 -0.7235459 -41.4561241 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5399162 H 1 1.0858960 2 110.8883141 H 1 1.0861900 2 110.5081117 3 119.0242544 0 H 1 1.0856407 2 111.0703299 3 -121.0077665 0 H 2 1.0862258 1 110.4915332 3 -161.4250059 0 H 2 1.0859872 1 110.8866529 3 79.5918240 0 H 2 1.0855587 1 111.0778992 3 -41.4561241 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5399162 * 1.0858960 * 1.0861900 * 2 C 1.5399162 * 0.0000000 2.1778295 * 2.1732780 * 3 H 1.0858960 * 2.1778295 * 0.0000000 1.7509567 * 4 H 1.0861900 * 2.1732780 * 1.7509567 * 0.0000000 5 H 1.0856407 * 2.1799139 * 1.7647886 * 1.7581268 * 6 H 2.1730962 * 1.0862258 * 3.0570245 2.4155208 * 7 H 2.1778772 * 1.0859872 * 2.6537951 * 3.0571318 8 H 2.1799467 * 1.0855587 * 2.4260499 * 2.6376886 * H H H H 1 C 1.0856407 * 2.1730962 * 2.1778772 * 2.1799467 * 2 C 2.1799139 * 1.0862258 * 1.0859872 * 1.0855587 * 3 H 1.7647886 * 3.0570245 2.6537951 * 2.4260499 * 4 H 1.7581268 * 2.4155208 * 3.0571318 2.6376886 * 5 H 0.0000000 2.6374263 * 2.4257800 * 3.0650494 6 H 2.6374263 * 0.0000000 1.7507950 * 1.7581505 * 7 H 2.4257800 * 1.7507950 * 0.0000000 1.7651112 * 8 H 3.0650494 1.7581505 * 1.7651112 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07959780E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305127855 -78.305127855 0.000116300 0.000075288 0.000000000 1.000000000 2 1 0 -78.305127905 -0.000000050 0.000056367 0.000024871 0.000000000 1.000000000 3 2 0 -78.305127911 -0.000000005 0.000002775 0.000001572 0.000000000 1.000000000 4 3 0 -78.305127911 0.000000000 0.000000917 0.000000361 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3051279106 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.20% NSERCH= 7 ENERGY= -78.3051279 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000147 -0.0025396 0.0027505 2 C 6.0 0.0000077 0.0039012 0.0007262 3 H 1.0 0.0000197 0.0014907 -0.0024632 4 H 1.0 -0.0000186 -0.0000366 -0.0000101 5 H 1.0 -0.0000108 0.0000093 0.0000512 6 H 1.0 0.0000121 -0.0000259 -0.0000248 7 H 1.0 0.0000042 -0.0027612 -0.0010517 8 H 1.0 -0.0000290 -0.0000380 0.0000218 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5399162 -0.0000016 2 STRETCH 3 1 1.0858960 -0.0000496 3 BEND 3 1 2 110.8883141 -0.0000233 4 STRETCH 4 1 1.0861900 0.0000142 5 BEND 4 1 2 110.5081117 0.0000300 6 TORSION 4 1 2 3 119.0242544 0.0000711 7 STRETCH 5 1 1.0856407 0.0000178 8 BEND 5 1 2 111.0703299 0.0000098 9 TORSION 5 1 2 3 -121.0077665 0.0000954 10 STRETCH 6 2 1.0862258 0.0000375 11 BEND 6 2 1 110.4915332 -0.0000024 12 TORSION 6 2 1 3 -161.4250059 -0.0000083 13 STRETCH 7 2 1.0859872 0.0000365 14 BEND 7 2 1 110.8866529 -0.0000305 15 TORSION 7 2 1 3 79.5918240 0.0056647 16 STRETCH 8 2 1.0855587 -0.0000487 17 BEND 8 2 1 111.0778992 -0.0000256 18 TORSION 8 2 1 3 -41.4561241 0.0000293 MAXIMUM GRADIENT = 0.0000954 RMS GRADIENT = 0.0000382 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000003597 PREDICTED ENERGY CHANGE WAS -0.0000003515 RATIO= 1.023 GDIIS STEP HAS LENGTH = 0.000708 RADIUS OF STEP TAKEN= 0.00071 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.18% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7699548027 -0.0016754322 0.0024603284 C 6.0 0.7699419275 0.0023156245 -0.0005738220 H 1.0 -1.1583453471 0.8575756598 0.5410958146 H 1.0 -1.1524085841 0.0508325212 -1.0127981954 H 1.0 -1.1570219248 -0.9056944349 0.4623330805 H 1.0 1.1503205677 -0.6426108099 -0.7874486260 H 1.0 1.1600768747 -0.3702682077 0.9418919238 H 1.0 1.1575317168 1.0025426886 -0.1675362377 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9099985 1.5399049 2 STRETCH 3 1 2.0521485 1.0859502 3 BEND 3 1 2 1.9353958 110.8900104 4 STRETCH 4 1 2.0525748 1.0861758 5 BEND 4 1 2 1.9285185 110.4959719 6 TORSION 4 1 2 3 2.0769674 119.0014636 7 STRETCH 5 1 2.0515101 1.0856124 8 BEND 5 1 2 1.9385644 111.0715582 9 TORSION 5 1 2 3 -2.1124579 -121.0349204 10 STRETCH 6 2 2.0525853 1.0861814 11 BEND 6 2 1 1.9284579 110.4924998 12 TORSION 6 2 1 3 -2.8173697 -161.4233936 13 STRETCH 7 2 2.0521292 1.0859400 14 BEND 7 2 1 1.9354856 110.8951535 15 TORSION 7 2 1 3 1.3891394 79.5918240 16 STRETCH 8 2 2.0515120 1.0856134 17 BEND 8 2 1 1.9387564 111.0825600 18 TORSION 8 2 1 3 -0.7235929 -41.4588181 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5399049 H 1 1.0859502 2 110.8900104 H 1 1.0861758 2 110.4959719 3 119.0014636 0 H 1 1.0856124 2 111.0715582 3 -121.0349204 0 H 2 1.0861814 1 110.4924998 3 -161.4233936 0 H 2 1.0859400 1 110.8951535 3 79.5918240 0 H 2 1.0856134 1 111.0825600 3 -41.4588181 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5399049 * 1.0859502 * 1.0861758 * 2 C 1.5399049 * 0.0000000 2.1778814 * 2.1731046 * 3 H 1.0859502 * 2.1778814 * 0.0000000 1.7508445 * 4 H 1.0861758 * 2.1731046 * 1.7508445 * 0.0000000 5 H 1.0856124 * 2.1798979 * 1.7650288 * 1.7581176 * 6 H 2.1730651 * 1.0861814 * 3.0570456 2.4154104 * 7 H 2.1779382 * 1.0859400 * 2.6539253 * 3.0570784 8 H 2.1800360 * 1.0856134 * 2.4262031 * 2.6374314 * H H H H 1 C 1.0856124 * 2.1730651 * 2.1779382 * 2.1800360 * 2 C 2.1798979 * 1.0861814 * 1.0859400 * 1.0856134 * 3 H 1.7650288 * 3.0570456 2.6539253 * 2.4262031 * 4 H 1.7581176 * 2.4154104 * 3.0570784 2.6374314 * 5 H 0.0000000 2.6372328 * 2.4260265 * 3.0651693 6 H 2.6372328 * 0.0000000 1.7506811 * 1.7580880 * 7 H 2.4260265 * 1.7506811 * 0.0000000 1.7650629 * 8 H 3.0651693 1.7580880 * 1.7650629 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07960485E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 232.07%, TOTAL = 95.33% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.305127964 -78.305127964 0.000080919 0.000034606 0.000000000 1.000000000 2 1 0 -78.305127978 -0.000000014 0.000036685 0.000011300 0.000000000 1.000000000 3 2 0 -78.305127980 -0.000000002 0.000001046 0.000000535 0.000000000 1.000000000 4 3 0 -78.305127980 0.000000000 0.000000391 0.000000118 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3051279797 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.22% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 222.21%, TOTAL = 95.39% NSERCH= 8 ENERGY= -78.3051280 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000057 -0.0026310 0.0027934 2 C 6.0 -0.0000269 0.0038189 0.0007358 3 H 1.0 0.0000048 0.0015572 -0.0024775 4 H 1.0 -0.0000022 -0.0000155 0.0000048 5 H 1.0 0.0000104 0.0000090 0.0000202 6 H 1.0 0.0000083 0.0000040 0.0000076 7 H 1.0 0.0000057 -0.0027427 -0.0010963 8 H 1.0 0.0000057 0.0000001 0.0000120 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5399049 -0.0000038 2 STRETCH 3 1 1.0859502 0.0000016 3 BEND 3 1 2 110.8900104 -0.0000314 4 STRETCH 4 1 1.0861758 -0.0000044 5 BEND 4 1 2 110.4959719 0.0000084 6 TORSION 4 1 2 3 119.0014636 0.0000293 7 STRETCH 5 1 1.0856124 -0.0000026 8 BEND 5 1 2 111.0715582 -0.0000207 9 TORSION 5 1 2 3 -121.0349204 0.0000423 10 STRETCH 6 2 1.0861814 -0.0000050 11 BEND 6 2 1 110.4924998 0.0000220 12 TORSION 6 2 1 3 -161.4233936 -0.0000034 13 STRETCH 7 2 1.0859400 -0.0000084 14 BEND 7 2 1 110.8951535 0.0000081 15 TORSION 7 2 1 3 79.5918240 0.0056626 16 STRETCH 8 2 1.0856134 0.0000003 17 BEND 8 2 1 111.0825600 0.0000122 18 TORSION 8 2 1 3 -41.4588181 0.0000227 MAXIMUM GRADIENT = 0.0000423 RMS GRADIENT = 0.0000175 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7699548027 -0.0016754322 0.0024603284 C 6.0 0.7699419275 0.0023156245 -0.0005738220 H 1.0 -1.1583453471 0.8575756598 0.5410958146 H 1.0 -1.1524085841 0.0508325212 -1.0127981954 H 1.0 -1.1570219248 -0.9056944349 0.4623330805 H 1.0 1.1503205677 -0.6426108099 -0.7874486260 H 1.0 1.1600768747 -0.3702682077 0.9418919238 H 1.0 1.1575317168 1.0025426886 -0.1675362377 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9099985 1.5399049 2 STRETCH 3 1 2.0521485 1.0859502 3 BEND 3 1 2 1.9353958 110.8900104 4 STRETCH 4 1 2.0525748 1.0861758 5 BEND 4 1 2 1.9285185 110.4959719 6 TORSION 4 1 2 3 2.0769674 119.0014636 7 STRETCH 5 1 2.0515101 1.0856124 8 BEND 5 1 2 1.9385644 111.0715582 9 TORSION 5 1 2 3 -2.1124579 -121.0349204 10 STRETCH 6 2 2.0525853 1.0861814 11 BEND 6 2 1 1.9284579 110.4924998 12 TORSION 6 2 1 3 -2.8173697 -161.4233936 13 STRETCH 7 2 2.0521292 1.0859400 14 BEND 7 2 1 1.9354856 110.8951535 15 TORSION 7 2 1 3 1.3891394 79.5918240 16 STRETCH 8 2 2.0515120 1.0856134 17 BEND 8 2 1 1.9387564 111.0825600 18 TORSION 8 2 1 3 -0.7235929 -41.4588181 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5399049 H 1 1.0859502 2 110.8900104 H 1 1.0861758 2 110.4959719 3 119.0014636 0 H 1 1.0856124 2 111.0715582 3 -121.0349204 0 H 2 1.0861814 1 110.4924998 3 -161.4233936 0 H 2 1.0859400 1 110.8951535 3 79.5918240 0 H 2 1.0856134 1 111.0825600 3 -41.4588181 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5399049 * 1.0859502 * 1.0861758 * 2 C 1.5399049 * 0.0000000 2.1778814 * 2.1731046 * 3 H 1.0859502 * 2.1778814 * 0.0000000 1.7508445 * 4 H 1.0861758 * 2.1731046 * 1.7508445 * 0.0000000 5 H 1.0856124 * 2.1798979 * 1.7650288 * 1.7581176 * 6 H 2.1730651 * 1.0861814 * 3.0570456 2.4154104 * 7 H 2.1779382 * 1.0859400 * 2.6539253 * 3.0570784 8 H 2.1800360 * 1.0856134 * 2.4262031 * 2.6374314 * H H H H 1 C 1.0856124 * 2.1730651 * 2.1779382 * 2.1800360 * 2 C 2.1798979 * 1.0861814 * 1.0859400 * 1.0856134 * 3 H 1.7650288 * 3.0570456 2.6539253 * 2.4262031 * 4 H 1.7581176 * 2.4154104 * 3.0570784 2.6374314 * 5 H 0.0000000 2.6372328 * 2.4260265 * 3.0651693 6 H 2.6372328 * 0.0000000 1.7506811 * 1.7580880 * 7 H 2.4260265 * 1.7506811 * 0.0000000 1.7650629 * 8 H 3.0651693 1.7580880 * 1.7650629 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2461282554 ELECTRONIC ENERGY = -120.5512562351 TOTAL ENERGY = -78.3051279797 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0352 -11.0349 -0.9803 -0.8125 -0.5731 A A A A A 1 C 1 S 0.709081 -0.693663 -0.165488 -0.145590 0.000546 2 C 1 S 0.030958 -0.022420 0.454773 0.437447 -0.001842 3 C 1 X 0.002604 0.003342 0.057835 -0.148167 0.000066 4 C 1 Y 0.000034 -0.000018 0.000512 0.000636 0.380746 5 C 1 Z -0.000055 0.000042 -0.001113 -0.001003 -0.123041 6 C 2 S -0.692941 -0.709786 -0.165487 0.145589 -0.000557 7 C 2 S -0.030434 -0.023126 0.454767 -0.437446 0.001886 8 C 2 X 0.002679 -0.003282 -0.057830 -0.148190 0.000091 9 C 2 Y 0.000058 0.000044 -0.001055 0.001230 0.379406 10 C 2 Z 0.000018 0.000031 -0.000478 0.000737 -0.127214 11 H 3 S -0.005071 0.004857 0.111770 0.169193 0.199461 12 H 4 S -0.005078 0.004863 0.112097 0.168901 0.109244 13 H 5 S -0.005072 0.004850 0.111855 0.168942 -0.308759 14 H 6 S 0.004965 0.004978 0.112097 -0.168902 -0.108958 15 H 7 S 0.004959 0.004973 0.111772 -0.169202 -0.199712 16 H 8 S 0.004959 0.004965 0.111846 -0.168950 0.308734 6 7 8 9 10 -0.5703 -0.4715 -0.4617 -0.4581 0.6480 A A A A A 1 C 1 S 0.000545 0.021805 -0.001102 0.000184 0.001575 2 C 1 S -0.002036 -0.092149 0.004570 -0.000578 -0.010267 3 C 1 X 0.001062 -0.540232 0.017222 0.001307 0.007551 4 C 1 Y -0.125094 -0.012755 -0.386908 -0.122963 -0.170972 5 C 1 Z -0.381247 0.002372 0.124680 -0.388668 -0.696823 6 C 2 S 0.000551 0.021819 -0.001106 -0.000219 0.001713 7 C 2 S -0.002053 -0.092201 0.004584 0.000724 -0.011066 8 C 2 X -0.001937 0.540222 -0.017198 0.001518 -0.008121 9 C 2 Y -0.125812 0.011422 0.385238 0.132116 -0.274996 10 C 2 Z -0.380888 -0.006304 -0.129616 0.385792 -0.662962 11 H 3 S -0.242901 0.136293 -0.249883 -0.301666 0.533859 12 H 4 S 0.293452 0.139489 -0.143405 0.365321 -0.676439 13 H 5 S -0.050827 0.156165 0.379252 -0.062883 0.157996 14 H 6 S 0.293468 0.139041 -0.142931 -0.365773 -0.676364 15 H 7 S -0.242619 0.136644 -0.250265 0.301250 0.534661 16 H 8 S -0.051110 0.156240 0.379145 0.063200 0.157182 11 12 13 14 15 0.6523 0.6854 0.7367 0.7826 0.7916 A A A A A 1 C 1 S 0.005968 -0.096154 -0.149635 -0.174100 0.041303 2 C 1 S -0.035107 0.552558 0.969119 1.110490 -0.263517 3 C 1 X -0.033322 0.981986 -0.441215 -0.197606 0.029508 4 C 1 Y 0.699662 0.030807 -0.019780 0.061754 0.212976 5 C 1 Z -0.174327 0.005223 -0.006295 0.177728 0.801946 6 C 2 S -0.006002 0.096283 -0.149438 0.174178 -0.041335 7 C 2 S 0.035323 -0.553380 0.967913 -1.111007 0.263720 8 C 2 X -0.033268 0.981582 0.441977 -0.198306 0.027794 9 C 2 Y 0.666888 0.021119 0.011715 -0.057715 -0.304558 10 C 2 Z -0.273808 -0.023640 -0.017630 -0.178187 -0.771647 11 H 3 S -0.476112 0.041035 -0.505304 -0.650083 -0.368403 12 H 4 S -0.215475 0.066169 -0.523914 -0.384507 0.767549 13 H 5 S 0.704306 0.089534 -0.536637 -0.556352 -0.034446 14 H 6 S 0.216164 -0.064997 -0.523613 0.384393 -0.767533 15 H 7 S 0.475256 -0.041324 -0.505136 0.648851 0.367942 16 H 8 S -0.704459 -0.089115 -0.536262 0.558522 0.034534 16 0.7986 A 1 C 1 S 0.003169 2 C 1 S -0.020610 3 C 1 X 0.010457 4 C 1 Y -0.826276 5 C 1 Z 0.220598 6 C 2 S 0.003671 7 C 2 S -0.023825 8 C 2 X -0.010831 9 C 2 Y 0.795914 10 C 2 Z -0.313468 11 H 3 S 0.488205 12 H 4 S 0.210128 13 H 5 S -0.662951 14 H 6 S 0.210966 15 H 7 S 0.490324 16 H 8 S -0.661511 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.3072966758 TWO ELECTRON ENERGY = 67.7560404408 NUCLEAR REPULSION ENERGY = 42.2461282554 ------------------ TOTAL ENERGY = -78.3051279797 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7560404408 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.9810004511 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2461282554 ------------------ TOTAL POTENTIAL ENERGY = -155.9788317549 TOTAL KINETIC ENERGY = 77.6737037753 VIRIAL RATIO (V/T) = 2.0081291888 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.024428 0.978546 0.720924 0.577703 0.559578 2 0.978330 1.024644 0.720910 0.577736 0.559666 3 -0.000471 -0.000520 0.092799 0.141115 0.119601 4 -0.000471 -0.000521 0.093499 0.140646 0.035566 5 -0.000471 -0.000520 0.092789 0.140501 0.285175 6 -0.000448 -0.000544 0.093503 0.140652 0.035381 7 -0.000448 -0.000543 0.092802 0.141132 0.119903 8 -0.000449 -0.000542 0.092773 0.140516 0.285130 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.560926 0.835521 0.458887 0.458788 2 0.560630 0.835501 0.458787 0.459103 3 0.175115 0.049176 0.148977 0.215826 4 0.256490 0.051441 0.049464 0.315842 5 0.007765 0.063877 0.342752 0.009246 6 0.256520 0.051126 0.049139 0.316640 7 0.174703 0.049421 0.149432 0.215218 8 0.007851 0.063937 0.342563 0.009338 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18157 1.01104 3 C 1 X 0.96392 1.00018 4 C 1 Y 1.01819 1.04300 5 C 1 Z 1.01961 1.04473 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18157 1.01104 8 C 2 X 0.96392 1.00017 9 C 2 Y 1.01834 1.04320 10 C 2 Z 1.01946 1.04454 11 H 3 S 0.94162 0.97195 12 H 4 S 0.94196 0.97223 13 H 5 S 0.94111 0.97154 14 H 6 S 0.94197 0.97224 15 H 7 S 0.94162 0.97196 16 H 8 S 0.94112 0.97154 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7199197 2 0.3615677 4.7199373 3 0.3849061 -0.0203718 0.6239469 4 0.3846177 -0.0205456 -0.0225518 0.6253452 5 0.3854373 -0.0202366 -0.0216931 -0.0220929 0.6223838 6 -0.0205476 0.3846075 0.0018101 -0.0041111 -0.0005155 7 -0.0203682 0.3849077 -0.0004983 0.0018098 -0.0039325 8 -0.0202310 0.3854396 -0.0039307 -0.0005149 0.0017634 6 7 8 6 0.6253803 7 -0.0225606 0.6239535 8 -0.0220943 -0.0216920 0.6223759 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.175302 -0.175302 6.084268 -0.084268 2 C 6.175306 -0.175306 6.084274 -0.084274 3 H 0.941617 0.058383 0.971954 0.028046 4 H 0.941956 0.058044 0.972232 0.027768 5 H 0.941114 0.058886 0.971536 0.028464 6 H 0.941969 0.058031 0.972242 0.027758 7 H 0.941619 0.058381 0.971957 0.028043 8 H 0.941116 0.058884 0.971538 0.028462 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.540 1.008 1 3 1.086 0.984 1 4 1.086 0.984 1 5 1.086 0.984 2 6 1.086 0.984 2 7 1.086 0.984 2 8 1.086 0.984 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000015 -0.001690 -0.004931 0.005212 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3051279797 -5.710090768E-06-2.631047599E-03 2.793369721E-03-2.685072984E-05 3.818896910E-03 7.357969955E-04 4.807233835E-06 1.557236638E-03-2.477477374E-03-2.234274002E-06 -1.551394906E-05 4.758474063E-06 1.036528373E-05 8.958052543E-06 2.022340550E-05 8.267944413E-06 4.017466014E-06 7.624461308E-06 5.660594706E-06-2.742651664E-03 -1.096267989E-03 5.694037660E-06 1.041452471E-07 1.197230602E-05 -1.520904197E-05-1.689545634E-03-4.930571177E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 19.58508 COORD 2= 0.00000 HAS ENERGY VALUE -78.3051279797 C -0.7699548027 -0.0016754322 0.0024603284 C 0.7699419275 0.0023156245 -0.0005738220 H -1.1583453471 0.8575756598 0.5410958146 H -1.1524085841 0.0508325212 -1.0127981954 H -1.1570219248 -0.9056944349 0.4623330805 H 1.1503205677 -0.6426108099 -0.7874486260 H 1.1600768747 -0.3702682077 0.9418919238 H 1.1575317168 1.0025426886 -0.1675362377 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.02283602 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00026238 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000020 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.4425678 82.6530480 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7659419140 -0.0005882308 -0.0003118170 C 6.0 0.7654275812 0.0264638476 0.0093670604 H 1.0 -1.1834961133 0.8118823148 0.6379659354 H 1.0 -1.1610604902 0.1376786351 -1.0331159498 H 1.0 -1.1505480013 -0.9723108766 0.3865104507 H 1.0 1.1829845240 -0.7862931872 -0.6285440522 H 1.0 1.1682104854 -0.4972398490 0.9068196566 H 1.0 1.1500336685 0.9981864934 -0.3774552073 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.4425678 82.6530480 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 82.6530480 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04863401E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.20% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.276990403 -78.276990403 0.039498430 0.020649684 0.000000000 1.000000000 2 1 0 -78.281493980 -0.004503577 0.021483360 0.007323215 0.000000000 1.000000000 3 2 0 -78.282072927 -0.000578947 0.001007726 0.000496551 0.000000000 1.000000000 4 3 0 -78.282076079 -0.000003152 0.000306300 0.000157385 0.000000000 1.000000000 5 4 0 -78.282076324 -0.000000245 0.000043506 0.000017717 0.000000000 1.000000000 6 5 0 -78.282076329 -0.000000004 0.000011028 0.000004894 0.000000000 1.000000000 7 6 0 -78.282076329 0.000000000 0.000001420 0.000000671 0.000000000 1.000000000 8 7 0 -78.282076329 0.000000000 0.000000304 0.000000173 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2820763292 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 266.10%, TOTAL = 95.39% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.25% NSERCH= 0 ENERGY= -78.2820763 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0285618 0.0006982 -0.0000580 2 C 6.0 -0.0292555 0.0615571 0.0196200 3 H 1.0 -0.0085563 0.0170544 0.0130096 4 H 1.0 -0.0080950 0.0020302 -0.0217590 5 H 1.0 -0.0082532 -0.0206727 0.0084521 6 H 1.0 0.0212640 -0.0262702 0.0200026 7 H 1.0 0.0070847 -0.0554155 -0.0098647 8 H 1.0 -0.0027505 0.0210185 -0.0294027 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0036387 2 STRETCH 3 1 1.1143870 0.0230913 3 BEND 3 1 2 110.9854990 -0.0002218 4 STRETCH 4 1 1.1144150 0.0232876 5 BEND 4 1 2 110.9869450 -0.0003278 6 TORSION 4 1 2 3 119.9932530 0.0017268 7 STRETCH 5 1 1.1143600 0.0238090 8 BEND 5 1 2 110.9948120 0.0000747 9 TORSION 5 1 2 3 -120.0061940 0.0004079 10 STRETCH 6 2 1.1143870 0.0156771 11 BEND 6 2 1 110.9854990 0.0345275 12 TORSION 6 2 1 3 179.9743770 -0.0630351 13 STRETCH 7 2 1.1144150 0.0206582 14 BEND 7 2 1 110.9869450 -0.0030596 15 TORSION 7 2 1 3 82.6530480 0.1038483 16 STRETCH 8 2 1.1143600 0.0275852 17 BEND 8 2 1 110.9948120 -0.0280772 18 TORSION 8 2 1 3 -59.9938060 -0.0380794 MAXIMUM GRADIENT = 0.0630351 RMS GRADIENT = 0.0241589 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.394075 TRIM/QA LAMBDA FOR NON-TS MODES = -0.07982702 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00813103 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002020 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7675056490 -0.0062530724 -0.0019779564 C 6.0 0.7680508993 0.0252960568 0.0134329054 H 1.0 -1.1794352837 0.8149149980 0.5745144543 H 1.0 -1.1486813226 0.0792354410 -1.0135370932 H 1.0 -1.1408397684 -0.9315668297 0.4207500491 H 1.0 1.0636572232 -0.7060622788 -0.7448016633 H 1.0 1.1684391027 -0.4358152067 0.9135938449 H 1.0 1.2303678461 0.9525523935 -0.2869116417 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9025398 1.5359579 2 STRETCH 3 1 2.0495877 1.0845951 3 BEND 3 1 2 1.9377961 111.0275374 4 STRETCH 4 1 2.0491595 1.0843685 5 BEND 4 1 2 1.9381716 111.0490520 6 TORSION 4 1 2 3 2.0890420 119.6932874 7 STRETCH 5 1 2.0477891 1.0836433 8 BEND 5 1 2 1.9369778 110.9806549 9 TORSION 5 1 2 3 -2.0957399 -120.0770534 10 STRETCH 6 2 2.0676642 1.0941608 11 BEND 6 2 1 1.8228714 104.4428405 12 TORSION 6 2 1 3 -2.9509242 -169.0755015 13 STRETCH 7 2 2.0555704 1.0877610 14 BEND 7 2 1 1.9472064 111.5667103 15 TORSION 7 2 1 3 1.4425678 82.6530480 16 STRETCH 8 2 2.0385828 1.0787716 17 BEND 8 2 1 2.0300829 116.3151813 18 TORSION 8 2 1 3 -0.9316369 -53.3788603 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5359579 H 1 1.0845951 2 111.0275374 H 1 1.0843685 2 111.0490520 3 119.6932874 0 H 1 1.0836433 2 110.9806549 3 -120.0770534 0 H 2 1.0941608 1 104.4428405 3 -169.0755015 0 H 2 1.0877610 1 111.5667103 3 82.6530480 0 H 2 1.0787716 1 116.3151813 3 -53.3788603 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5359579 * 1.0845951 * 1.0843685 * 2 C 1.5359579 * 0.0000000 2.1750892 * 2.1751872 * 3 H 1.0845951 * 2.1750892 * 0.0000000 1.7504508 * 4 H 1.0843685 * 2.1751872 * 1.7504508 * 0.0000000 5 H 1.0836433 * 2.1737887 * 1.7536624 * 1.7546972 * 6 H 2.0963486 * 1.0941608 * 3.0142049 2.3629120 * 7 H 2.1841880 * 1.0877610 * 2.6817560 * 3.0574757 8 H 2.2342770 * 1.0787716 * 2.5628402 * 2.6363881 * H H H H 1 C 1.0836433 * 2.0963486 * 2.1841880 * 2.2342770 * 2 C 2.1737887 * 1.0941608 * 1.0877610 * 1.0787716 * 3 H 1.7536624 * 3.0142049 2.6817560 * 2.5628402 * 4 H 1.7546972 * 2.3629120 * 3.0574757 2.6363881 * 5 H 0.0000000 2.5038311 * 2.4127647 * 3.1101955 6 H 2.5038311 * 0.0000000 1.6835345 * 1.7287158 * 7 H 2.4127647 * 1.6835345 * 0.0000000 1.8364676 * 8 H 3.1101955 1.7287158 * 1.8364676 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.21% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08218657E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 302.41%, TOTAL = 95.41% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.297286864 -78.297286864 0.020401910 0.010739520 0.000000000 1.000000000 2 1 0 -78.298987226 -0.001700362 0.009392930 0.003356106 0.000000000 1.000000000 3 2 0 -78.299155704 -0.000168478 0.000837006 0.000371180 0.000000000 1.000000000 4 3 0 -78.299156706 -0.000001002 0.000104256 0.000048503 0.000000000 1.000000000 5 4 0 -78.299156739 -0.000000033 0.000027040 0.000015805 0.000000000 1.000000000 6 5 0 -78.299156741 -0.000000002 0.000002345 0.000001231 0.000000000 1.000000000 7 6 0 -78.299156741 0.000000000 0.000000642 0.000000224 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2991567411 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.18% NSERCH= 1 ENERGY= -78.2991567 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0029556 -0.0166199 -0.0068779 2 C 6.0 -0.0015509 0.0536612 0.0261877 3 H 1.0 0.0024925 -0.0004591 -0.0018939 4 H 1.0 -0.0008612 -0.0005429 0.0016915 5 H 1.0 -0.0016700 0.0023410 -0.0002815 6 H 1.0 -0.0031518 -0.0070742 0.0015268 7 H 1.0 -0.0002614 -0.0214492 -0.0082348 8 H 1.0 0.0020472 -0.0098569 -0.0121179 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5359579 -0.0025284 2 STRETCH 3 1 1.0845951 -0.0023009 3 BEND 3 1 2 111.0275374 -0.0035964 4 STRETCH 4 1 1.0843685 -0.0013180 5 BEND 4 1 2 111.0490520 0.0029170 6 TORSION 4 1 2 3 119.6932874 0.0007001 7 STRETCH 5 1 1.0836433 -0.0015334 8 BEND 5 1 2 110.9806549 0.0047666 9 TORSION 5 1 2 3 -120.0770534 0.0014549 10 STRETCH 6 2 1.0941608 0.0028190 11 BEND 6 2 1 104.4428405 -0.0085065 12 TORSION 6 2 1 3 -169.0755015 -0.0122514 13 STRETCH 7 2 1.0877610 0.0021817 14 BEND 7 2 1 111.5667103 -0.0035066 15 TORSION 7 2 1 3 82.6530480 0.0436043 16 STRETCH 8 2 1.0787716 -0.0042213 17 BEND 8 2 1 116.3151813 0.0081737 18 TORSION 8 2 1 3 -53.3788603 -0.0267500 MAXIMUM GRADIENT = 0.0267500 RMS GRADIENT = 0.0078535 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0170804118 PREDICTED ENERGY CHANGE WAS -0.0188738219 RATIO= 0.905 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.168303 RADIUS OF STEP TAKEN= 0.16830 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00212471 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000321 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1307.97%, TOTAL = 95.45% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7711306350 -0.0024835902 -0.0003637946 C 6.0 0.7694302887 0.0139316134 0.0076404296 H 1.0 -1.1905781956 0.8373434016 0.5430925113 H 1.0 -1.1405256170 0.0537840371 -1.0165164149 H 1.0 -1.1267806872 -0.9174270913 0.4553220849 H 1.0 1.0824196546 -0.6765930138 -0.7704000659 H 1.0 1.1853436483 -0.4112232942 0.9093776571 H 1.0 1.2103669288 0.9778063823 -0.2075173517 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9114428 1.5406692 2 STRETCH 3 1 2.0498001 1.0847075 3 BEND 3 1 2 1.9560697 112.0745403 4 STRETCH 4 1 2.0459590 1.0826749 5 BEND 4 1 2 1.9235527 110.2114502 6 TORSION 4 1 2 3 2.0852326 119.4750297 7 STRETCH 5 1 2.0451501 1.0822468 8 BEND 5 1 2 1.9128461 109.5980105 9 TORSION 5 1 2 3 -2.1024441 -120.4611762 10 STRETCH 6 2 2.0528842 1.0863395 11 BEND 6 2 1 1.8520915 106.1170234 12 TORSION 6 2 1 3 -2.8717535 -164.5393543 13 STRETCH 7 2 2.0413159 1.0802179 14 BEND 7 2 1 1.9661598 112.6526596 15 TORSION 7 2 1 3 1.4425678 82.6530480 16 STRETCH 8 2 2.0438526 1.0815602 17 BEND 8 2 1 1.9999692 114.5897922 18 TORSION 8 2 1 3 -0.7967201 -45.6486992 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5406692 H 1 1.0847075 2 112.0745403 H 1 1.0826749 2 110.2114502 3 119.4750297 0 H 1 1.0822468 2 109.5980105 3 -120.4611762 0 H 2 1.0863395 1 106.1170234 3 -164.5393543 0 H 2 1.0802179 1 112.6526596 3 82.6530480 0 H 2 1.0815602 1 114.5897922 3 -45.6486992 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5406692 * 1.0847075 * 1.0826749 * 2 C 1.5406692 * 0.0000000 2.1923387 * 2.1675832 * 3 H 1.0847075 * 2.1923387 * 0.0000000 1.7460958 * 4 H 1.0826749 * 2.1675832 * 1.7460958 * 0.0000000 5 H 1.0822468 * 2.1595055 * 1.7581221 * 1.7634479 * 6 H 2.1173162 * 1.0863395 * 3.0304761 2.3527664 * 7 H 2.1960167 * 1.0802179 * 2.7088906 * 3.0553179 8 H 2.2204084 * 1.0815602 * 2.5194608 * 2.6523560 * H H H H 1 C 1.0822468 * 2.1173162 * 2.1960167 * 2.2204084 * 2 C 2.1595055 * 1.0863395 * 1.0802179 * 1.0815602 * 3 H 1.7581221 * 3.0304761 2.7088906 * 2.5194608 * 4 H 1.7634479 * 2.3527664 * 3.0553179 2.6523560 * 5 H 0.0000000 2.5379050 * 2.4100472 * 3.0811564 6 H 2.5379050 * 0.0000000 1.7037217 * 1.7522114 * 7 H 2.4100472 * 1.7037217 * 0.0000000 1.7825499 * 8 H 3.0811564 1.7522114 * 1.7825499 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08323456E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302223994 -78.302223994 0.016281218 0.006819482 0.000000000 1.000000000 2 1 0 -78.302858984 -0.000634990 0.007234827 0.002269579 0.000000000 1.000000000 3 2 0 -78.302925159 -0.000066175 0.000308785 0.000073009 0.000000000 1.000000000 4 3 0 -78.302925292 -0.000000133 0.000111330 0.000022505 0.000000000 1.000000000 5 4 0 -78.302925301 -0.000000008 0.000006185 0.000002433 0.000000000 1.000000000 6 5 0 -78.302925301 0.000000000 0.000001195 0.000000519 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3029253008 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.27% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 252.75%, TOTAL = 95.41% NSERCH= 2 ENERGY= -78.3029253 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0044480 -0.0104281 -0.0060332 2 C 6.0 0.0014024 0.0238816 0.0163469 3 H 1.0 -0.0001870 -0.0001238 -0.0030934 4 H 1.0 0.0012274 0.0012036 0.0025270 5 H 1.0 0.0029117 0.0025987 0.0006332 6 H 1.0 -0.0047843 -0.0037474 0.0038519 7 H 1.0 0.0014916 -0.0087553 -0.0110004 8 H 1.0 0.0023863 -0.0046294 -0.0032320 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5406692 0.0005988 2 STRETCH 3 1 1.0847075 -0.0015734 3 BEND 3 1 2 112.0745403 0.0017600 4 STRETCH 4 1 1.0826749 -0.0027279 5 BEND 4 1 2 110.2114502 -0.0006776 6 TORSION 4 1 2 3 119.4750297 -0.0025684 7 STRETCH 5 1 1.0822468 -0.0028872 8 BEND 5 1 2 109.5980105 -0.0042855 9 TORSION 5 1 2 3 -120.4611762 0.0032840 10 STRETCH 6 2 1.0863395 -0.0017552 11 BEND 6 2 1 106.1170234 -0.0092241 12 TORSION 6 2 1 3 -164.5393543 -0.0105286 13 STRETCH 7 2 1.0802179 -0.0051626 14 BEND 7 2 1 112.6526596 0.0073644 15 TORSION 7 2 1 3 82.6530480 0.0238452 16 STRETCH 8 2 1.0815602 -0.0025098 17 BEND 8 2 1 114.5897922 0.0075621 18 TORSION 8 2 1 3 -45.6486992 -0.0077929 MAXIMUM GRADIENT = 0.0105286 RMS GRADIENT = 0.0050664 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0037685597 PREDICTED ENERGY CHANGE WAS -0.0027428451 RATIO= 1.374 NR STEP HAS LENGTH = 0.214896 RADIUS OF STEP TAKEN= 0.21490 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00342756 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000600 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7705487268 0.0013639229 0.0046103489 C 6.0 0.7717507087 0.0008407114 -0.0013694517 H 1.0 -1.1739413552 0.8715469952 0.5135394368 H 1.0 -1.1464227674 0.0014066453 -1.0139092069 H 1.0 -1.1506114975 -0.8969164919 0.4815365738 H 1.0 1.1416614746 -0.6111517644 -0.8166914517 H 1.0 1.1525129719 -0.3957801310 0.9357291688 H 1.0 1.1624893808 1.0046446199 -0.1387932600 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9145456 1.5423111 2 STRETCH 3 1 2.0518571 1.0857960 3 BEND 3 1 2 1.9536879 111.9380713 4 STRETCH 4 1 2.0516051 1.0856626 5 BEND 4 1 2 1.9204540 110.0339110 6 TORSION 4 1 2 3 2.0988108 120.2530019 7 STRETCH 5 1 2.0517362 1.0857320 8 BEND 5 1 2 1.9299392 110.5773687 9 TORSION 5 1 2 3 -2.1269170 -121.8633673 10 STRETCH 6 2 2.0493892 1.0844901 11 BEND 6 2 1 1.9221782 110.1327001 12 TORSION 6 2 1 3 -2.7433730 -157.1836940 13 STRETCH 7 2 2.0531523 1.0864814 14 BEND 7 2 1 1.9254137 110.3180787 15 TORSION 7 2 1 3 1.4425678 82.6530480 16 STRETCH 8 2 2.0520584 1.0859025 17 BEND 8 2 1 1.9390673 111.1003707 18 TORSION 8 2 1 3 -0.6624896 -37.9578568 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5423111 H 1 1.0857960 2 111.9380713 H 1 1.0856626 2 110.0339110 3 120.2530019 0 H 1 1.0857320 2 110.5773687 3 -121.8633673 0 H 2 1.0844901 1 110.1327001 3 -157.1836940 0 H 2 1.0864814 1 110.3180787 3 82.6530480 0 H 2 1.0859025 1 111.1003707 3 -37.9578568 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5423111 * 1.0857960 * 1.0856626 * 2 C 1.5423111 * 0.0000000 2.1929383 * 2.1690151 * 3 H 1.0857960 * 2.1929383 * 0.0000000 1.7581242 * 4 H 1.0856626 * 2.1690151 * 1.7581242 * 0.0000000 5 H 1.0857320 * 2.1759234 * 1.7689069 * 1.7445229 * 6 H 2.1693916 * 1.0844901 * 3.0544928 2.3768576 * 7 H 2.1732170 * 1.0864814 * 2.6826763 * 3.0403869 8 H 2.1826069 * 1.0859025 * 2.4294365 * 2.6652185 * H H H H 1 C 1.0857320 * 2.1693916 * 2.1732170 * 2.1826069 * 2 C 2.1759234 * 1.0844901 * 1.0864814 * 1.0859025 * 3 H 1.7689069 * 3.0544928 2.6826763 * 2.4294365 * 4 H 1.7445229 * 2.3768576 * 3.0403869 2.6652185 * 5 H 0.0000000 2.6498251 * 2.4003772 * 3.0579698 6 H 2.6498251 * 0.0000000 1.7656389 * 1.7523635 * 7 H 2.4003772 * 1.7656389 * 0.0000000 1.7651877 * 8 H 3.0579698 1.7523635 * 1.7651877 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07956688E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9072 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303097963 -78.303097963 0.022927273 0.009877429 0.000000000 1.000000000 2 1 0 -78.304451830 -0.001353867 0.010301435 0.003212027 0.000000000 1.000000000 3 2 0 -78.304601177 -0.000149347 0.000427804 0.000161073 0.000000000 1.000000000 4 3 0 -78.304601462 -0.000000285 0.000158888 0.000039191 0.000000000 1.000000000 5 4 0 -78.304601481 -0.000000019 0.000008775 0.000003629 0.000000000 1.000000000 6 5 0 -78.304601481 0.000000000 0.000001589 0.000000772 0.000000000 1.000000000 7 6 0 -78.304601481 0.000000000 0.000000320 0.000000118 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3046014811 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 306.55%, TOTAL = 95.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% NSERCH= 3 ENERGY= -78.3046015 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0006554 0.0029471 0.0057670 2 C 6.0 0.0037072 -0.0013612 -0.0014766 3 H 1.0 -0.0009201 0.0013384 -0.0021467 4 H 1.0 0.0008560 -0.0029930 0.0003274 5 H 1.0 0.0002575 -0.0009760 -0.0019584 6 H 1.0 -0.0015329 0.0026151 -0.0011333 7 H 1.0 -0.0018923 -0.0015183 0.0010638 8 H 1.0 0.0001800 -0.0000521 -0.0004432 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5423111 0.0004698 2 STRETCH 3 1 1.0857960 0.0004082 3 BEND 3 1 2 111.9380713 0.0016805 4 STRETCH 4 1 1.0856626 -0.0006036 5 BEND 4 1 2 110.0339110 -0.0014172 6 TORSION 4 1 2 3 120.2530019 0.0057687 7 STRETCH 5 1 1.0857320 -0.0001429 8 BEND 5 1 2 110.5773687 -0.0004716 9 TORSION 5 1 2 3 -121.8633673 -0.0041997 10 STRETCH 6 2 1.0844901 -0.0011466 11 BEND 6 2 1 110.1327001 -0.0024769 12 TORSION 6 2 1 3 -157.1836940 0.0053383 13 STRETCH 7 2 1.0864814 0.0008086 14 BEND 7 2 1 110.3180787 -0.0047656 15 TORSION 7 2 1 3 82.6530480 0.0019023 16 STRETCH 8 2 1.0859025 0.0000728 17 BEND 8 2 1 111.1003707 0.0003422 18 TORSION 8 2 1 3 -37.9578568 -0.0008532 MAXIMUM GRADIENT = 0.0057687 RMS GRADIENT = 0.0025485 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0016761803 PREDICTED ENERGY CHANGE WAS -0.0020533848 RATIO= 0.816 GDIIS STEP HAS LENGTH = 0.037687 RADIUS OF STEP TAKEN= 0.03769 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00014766 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7707298873 -0.0007945644 0.0030405334 C 6.0 0.7705742646 0.0020423904 -0.0008841571 H 1.0 -1.1677920943 0.8689219317 0.5158363909 H 1.0 -1.1526050089 0.0210978840 -1.0138015616 H 1.0 -1.1546218420 -0.8932270663 0.4880241664 H 1.0 1.1504159465 -0.6220254759 -0.8052406101 H 1.0 1.1658279036 -0.3947214921 0.9297088269 H 1.0 1.1606280689 1.0050966442 -0.1402027479 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9126571 1.5413118 2 STRETCH 3 1 2.0501785 1.0849077 3 BEND 3 1 2 1.9451954 111.4514871 4 STRETCH 4 1 2.0530078 1.0864050 5 BEND 4 1 2 1.9273869 110.4311375 6 TORSION 4 1 2 3 2.0801195 119.1820676 7 STRETCH 5 1 2.0519136 1.0858259 8 BEND 5 1 2 1.9349908 110.8668052 9 TORSION 5 1 2 3 -2.1127986 -121.0544430 10 STRETCH 6 2 2.0534026 1.0866139 11 BEND 6 2 1 1.9287844 110.5112085 12 TORSION 6 2 1 3 -2.7632871 -158.3246874 13 STRETCH 7 2 2.0524638 1.0861171 14 BEND 7 2 1 1.9401990 111.1652162 15 TORSION 7 2 1 3 1.4425678 82.6530480 16 STRETCH 8 2 2.0507399 1.0852048 17 BEND 8 2 1 1.9406244 111.1895885 18 TORSION 8 2 1 3 -0.6686514 -38.3109008 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5413118 H 1 1.0849077 2 111.4514871 H 1 1.0864050 2 110.4311375 3 119.1820676 0 H 1 1.0858259 2 110.8668052 3 -121.0544430 0 H 2 1.0866139 1 110.5112085 3 -158.3246874 0 H 2 1.0861171 1 111.1652162 3 82.6530480 0 H 2 1.0852048 1 111.1895885 3 -38.3109008 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5413118 * 1.0849077 * 1.0864050 * 2 C 1.5413118 * 0.0000000 2.1853477 * 2.1737027 * 3 H 1.0849077 * 2.1853477 * 0.0000000 1.7489507 * 4 H 1.0864050 * 2.1737027 * 1.7489507 * 0.0000000 5 H 1.0858259 * 2.1787425 * 1.7624177 * 1.7582590 * 6 H 2.1748673 * 1.0866139 * 3.0565106 2.4002106 * 7 H 2.1826930 * 1.0861171 * 2.6858644 * 3.0537304 8 H 2.1823105 * 1.0852048 * 2.4229056 * 2.6612921 * H H H H 1 C 1.0858259 * 2.1748673 * 2.1826930 * 2.1823105 * 2 C 2.1787425 * 1.0866139 * 1.0861171 * 1.0852048 * 3 H 1.7624177 * 3.0565106 2.6858644 * 2.4229056 * 4 H 1.7582590 * 2.4002106 * 3.0537304 2.6612921 * 5 H 0.0000000 2.6569312 * 2.4141417 * 3.0591966 6 H 2.6569312 * 0.0000000 1.7498440 * 1.7578129 * 7 H 2.4141417 * 1.7498440 * 0.0000000 1.7618821 * 8 H 3.0591966 1.7578129 * 1.7618821 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07899662E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304756835 -78.304756835 0.003548490 0.001213821 0.000000000 1.000000000 2 1 0 -78.304787481 -0.000030645 0.001547390 0.000391859 0.000000000 1.000000000 3 2 0 -78.304790498 -0.000003017 0.000055384 0.000030591 0.000000000 1.000000000 4 3 0 -78.304790509 -0.000000011 0.000024425 0.000007722 0.000000000 1.000000000 5 4 0 -78.304790510 -0.000000001 0.000000891 0.000000447 0.000000000 1.000000000 6 5 0 -78.304790510 0.000000000 0.000000220 0.000000126 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3047905102 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 83.21%, TOTAL = 95.19% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.05% NSERCH= 4 ENERGY= -78.3047905 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002687 -0.0003878 0.0033782 2 C 6.0 -0.0003217 0.0032536 0.0005459 3 H 1.0 -0.0007551 0.0003967 -0.0031448 4 H 1.0 -0.0000565 0.0000121 -0.0002251 5 H 1.0 0.0002454 -0.0000624 0.0004122 6 H 1.0 0.0003764 -0.0002378 -0.0002466 7 H 1.0 0.0007225 -0.0025504 -0.0012250 8 H 1.0 0.0000578 -0.0004241 0.0005052 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5413118 0.0008361 2 STRETCH 3 1 1.0849077 -0.0008920 3 BEND 3 1 2 111.4514871 0.0023628 4 STRETCH 4 1 1.0864050 0.0002308 5 BEND 4 1 2 110.4311375 -0.0000539 6 TORSION 4 1 2 3 119.1820676 -0.0000139 7 STRETCH 5 1 1.0858259 0.0001486 8 BEND 5 1 2 110.8668052 -0.0006525 9 TORSION 5 1 2 3 -121.0544430 0.0006381 10 STRETCH 6 2 1.0866139 0.0004507 11 BEND 6 2 1 110.5112085 0.0004795 12 TORSION 6 2 1 3 -158.3246874 -0.0000720 13 STRETCH 7 2 1.0861171 0.0001450 14 BEND 7 2 1 111.1652162 0.0014715 15 TORSION 7 2 1 3 82.6530480 0.0054110 16 STRETCH 8 2 1.0852048 -0.0004361 17 BEND 8 2 1 111.1895885 0.0004692 18 TORSION 8 2 1 3 -38.3109008 0.0008463 MAXIMUM GRADIENT = 0.0023628 RMS GRADIENT = 0.0008076 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001890291 PREDICTED ENERGY CHANGE WAS -0.0001943184 RATIO= 0.973 GDIIS STEP HAS LENGTH = 0.013522 RADIUS OF STEP TAKEN= 0.01352 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002081 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000004 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.03% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7701830609 -0.0016919752 0.0027448108 C 6.0 0.7699687073 0.0026905211 -0.0006081994 H 1.0 -1.1586423202 0.8715186295 0.5189478139 H 1.0 -1.1521931310 0.0232669839 -1.0136440785 H 1.0 -1.1552246060 -0.8943506169 0.4858208863 H 1.0 1.1479622446 -0.6239309512 -0.8031087171 H 1.0 1.1622459083 -0.3949308019 0.9302021244 H 1.0 1.1584041751 1.0065373190 -0.1436582256 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9104837 1.5401617 2 STRETCH 3 1 2.0526488 1.0862149 3 BEND 3 1 2 1.9351777 110.8775136 4 STRETCH 4 1 2.0524209 1.0860944 5 BEND 4 1 2 1.9279653 110.4642742 6 TORSION 4 1 2 3 2.0778213 119.0503905 7 STRETCH 5 1 2.0514271 1.0855685 8 BEND 5 1 2 1.9369187 110.9772660 9 TORSION 5 1 2 3 -2.1131500 -121.0745790 10 STRETCH 6 2 2.0523684 1.0860666 11 BEND 6 2 1 1.9262371 110.3652589 12 TORSION 6 2 1 3 -2.7676935 -158.5771591 13 STRETCH 7 2 2.0513688 1.0855376 14 BEND 7 2 1 1.9374092 111.0053676 15 TORSION 7 2 1 3 1.4425678 82.6530480 16 STRETCH 8 2 2.0519448 1.0858424 17 BEND 8 2 1 1.9397529 111.1396533 18 TORSION 8 2 1 3 -0.6734947 -38.5884044 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5401617 H 1 1.0862149 2 110.8775136 H 1 1.0860944 2 110.4642742 3 119.0503905 0 H 1 1.0855685 2 110.9772660 3 -121.0745790 0 H 2 1.0860666 1 110.3652589 3 -158.5771591 0 H 2 1.0855376 1 111.0053676 3 82.6530480 0 H 2 1.0858424 1 111.1396533 3 -38.5884044 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5401617 * 1.0862149 * 1.0860944 * 2 C 1.5401617 * 0.0000000 2.1781509 * 2.1728717 * 3 H 1.0862149 * 2.1781509 * 0.0000000 1.7516879 * 4 H 1.0860944 * 2.1728717 * 1.7516879 * 0.0000000 5 H 1.0855685 * 2.1789138 * 1.7661832 * 1.7579609 * 6 H 2.1716037 * 1.0860666 * 3.0503488 2.3987299 * 7 H 2.1792420 * 1.0855376 * 2.6757329 * 3.0512384 8 H 2.1811485 * 1.0858424 * 2.4137070 * 2.6575470 * H H H H 1 C 1.0855685 * 2.1716037 * 2.1792420 * 2.1811485 * 2 C 2.1789138 * 1.0860666 * 1.0855376 * 1.0858424 * 3 H 1.7661832 * 3.0503488 2.6757329 * 2.4137070 * 4 H 1.7579609 * 2.3987299 * 3.0512384 2.6575470 * 5 H 0.0000000 2.6531370 * 2.4119628 * 3.0598198 6 H 2.6531370 * 0.0000000 1.7484312 * 1.7588095 * 7 H 2.4119628 * 1.7484312 * 0.0000000 1.7655888 * 8 H 3.0598198 1.7588095 * 1.7655888 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.01% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07976752E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 237.51%, TOTAL = 95.18% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304801375 -78.304801375 0.001449918 0.000525449 0.000000000 1.000000000 2 1 0 -78.304805933 -0.000004558 0.000659359 0.000163588 0.000000000 1.000000000 3 2 0 -78.304806419 -0.000000486 0.000018893 0.000010000 0.000000000 1.000000000 4 3 0 -78.304806420 -0.000000001 0.000006137 0.000002401 0.000000000 1.000000000 5 4 0 -78.304806420 0.000000000 0.000000559 0.000000385 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3048064199 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.10% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.05% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 252.69%, TOTAL = 95.23% NSERCH= 5 ENERGY= -78.3048064 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001416 -0.0026606 0.0024571 2 C 6.0 -0.0002895 0.0039127 0.0014559 3 H 1.0 0.0001710 0.0019039 -0.0024231 4 H 1.0 0.0001662 -0.0002221 -0.0000572 5 H 1.0 0.0003281 -0.0001252 0.0000421 6 H 1.0 -0.0002658 -0.0001708 0.0001552 7 H 1.0 0.0000453 -0.0029757 -0.0016779 8 H 1.0 -0.0000137 0.0003378 0.0000481 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5401617 -0.0005205 2 STRETCH 3 1 1.0862149 0.0003178 3 BEND 3 1 2 110.8775136 -0.0006481 4 STRETCH 4 1 1.0860944 -0.0000100 5 BEND 4 1 2 110.4642742 -0.0003553 6 TORSION 4 1 2 3 119.0503905 0.0004306 7 STRETCH 5 1 1.0855685 0.0000053 8 BEND 5 1 2 110.9772660 -0.0007241 9 TORSION 5 1 2 3 -121.0745790 -0.0000428 10 STRETCH 6 2 1.0860666 -0.0001087 11 BEND 6 2 1 110.3652589 -0.0005009 12 TORSION 6 2 1 3 -158.5771591 -0.0004410 13 STRETCH 7 2 1.0855376 -0.0003324 14 BEND 7 2 1 111.0053676 0.0003508 15 TORSION 7 2 1 3 82.6530480 0.0065035 16 STRETCH 8 2 1.0858424 0.0003011 17 BEND 8 2 1 111.1396533 -0.0002672 18 TORSION 8 2 1 3 -38.5884044 0.0001818 MAXIMUM GRADIENT = 0.0007241 RMS GRADIENT = 0.0003738 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000159097 PREDICTED ENERGY CHANGE WAS -0.0000190623 RATIO= 0.835 GDIIS STEP HAS LENGTH = 0.005108 RADIUS OF STEP TAKEN= 0.00511 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000244 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.21% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7702932473 -0.0018829728 0.0028864729 C 6.0 0.7703741741 0.0026431510 -0.0007781783 H 1.0 -1.1597694515 0.8711220252 0.5182680468 H 1.0 -1.1537739978 0.0241929290 -1.0128817853 H 1.0 -1.1579842122 -0.8932921504 0.4860576960 H 1.0 1.1503223596 -0.6225283073 -0.8034385851 H 1.0 1.1612887990 -0.3946719640 0.9310752925 H 1.0 1.1589529209 1.0061262330 -0.1441836989 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9114603 1.5406784 2 STRETCH 3 1 2.0522875 1.0860238 3 BEND 3 1 2 1.9362688 110.9400275 4 STRETCH 4 1 2.0523527 1.0860583 5 BEND 4 1 2 1.9292177 110.5360325 6 TORSION 4 1 2 3 2.0759887 118.9453916 7 STRETCH 5 1 2.0513489 1.0855271 8 BEND 5 1 2 1.9397224 111.1379051 9 TORSION 5 1 2 3 -2.1132157 -121.0783427 10 STRETCH 6 2 2.0523015 1.0860312 11 BEND 6 2 1 1.9282762 110.4820871 12 TORSION 6 2 1 3 -2.7658725 -158.4728190 13 STRETCH 7 2 2.0519193 1.0858289 14 BEND 7 2 1 1.9357394 110.9096975 15 TORSION 7 2 1 3 1.4425678 82.6530480 16 STRETCH 8 2 2.0514950 1.0856044 17 BEND 8 2 1 1.9400986 111.1594643 18 TORSION 8 2 1 3 -0.6731379 -38.5679618 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5406784 H 1 1.0860238 2 110.9400275 H 1 1.0860583 2 110.5360325 3 118.9453916 0 H 1 1.0855271 2 111.1379051 3 -121.0783427 0 H 2 1.0860312 1 110.4820871 3 -158.4728190 0 H 2 1.0858289 1 110.9096975 3 82.6530480 0 H 2 1.0856044 1 111.1594643 3 -38.5679618 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5406784 * 1.0860238 * 1.0860583 * 2 C 1.5406784 * 0.0000000 2.1792473 * 2.1742043 * 3 H 1.0860238 * 2.1792473 * 0.0000000 1.7497842 * 4 H 1.0860583 * 2.1742043 * 1.7497842 * 0.0000000 5 H 1.0855271 * 2.1813471 * 1.7647091 * 1.7574459 * 6 H 2.1735052 * 1.0860312 * 3.0519541 2.4022853 * 7 H 2.1787214 * 1.0858289 * 2.6758093 * 3.0518736 8 H 2.1816744 * 1.0856044 * 2.4152726 * 2.6584836 * H H H H 1 C 1.0855271 * 2.1735052 * 2.1787214 * 2.1816744 * 2 C 2.1813471 * 1.0860312 * 1.0858289 * 1.0856044 * 3 H 1.7647091 * 3.0519541 2.6758093 * 2.4152726 * 4 H 1.7574459 * 2.4022853 * 3.0518736 2.6584836 * 5 H 0.0000000 2.6578926 * 2.4136466 * 3.0615669 6 H 2.6578926 * 0.0000000 1.7494505 * 1.7570450 * 7 H 2.4136466 * 1.7494505 * 0.0000000 1.7659057 * 8 H 3.0615669 1.7570450 * 1.7659057 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07944926E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.11% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304808911 -78.304808911 0.000363541 0.000171434 0.000000000 1.000000000 2 1 0 -78.304809363 -0.000000452 0.000171961 0.000054750 0.000000000 1.000000000 3 2 0 -78.304809405 -0.000000042 0.000009319 0.000004554 0.000000000 1.000000000 4 3 0 -78.304809405 0.000000000 0.000003370 0.000001110 0.000000000 1.000000000 5 4 0 -78.304809405 0.000000000 0.000000339 0.000000151 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3048094054 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.04% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.01% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 250.36%, TOTAL = 95.18% NSERCH= 6 ENERGY= -78.3048094 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001249 -0.0028822 0.0028418 2 C 6.0 0.0001119 0.0040703 0.0010597 3 H 1.0 -0.0001010 0.0016314 -0.0026541 4 H 1.0 -0.0000553 -0.0000456 0.0001184 5 H 1.0 -0.0000686 0.0000939 0.0000375 6 H 1.0 -0.0000064 0.0001513 0.0000758 7 H 1.0 -0.0000753 -0.0030301 -0.0013291 8 H 1.0 0.0000697 0.0000111 -0.0001499 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5406784 0.0001043 2 STRETCH 3 1 1.0860238 0.0000881 3 BEND 3 1 2 110.9400275 0.0001284 4 STRETCH 4 1 1.0860583 -0.0000923 5 BEND 4 1 2 110.5360325 0.0001930 6 TORSION 4 1 2 3 118.9453916 0.0000812 7 STRETCH 5 1 1.0855271 -0.0000359 8 BEND 5 1 2 111.1379051 0.0001788 9 TORSION 5 1 2 3 -121.0783427 0.0001485 10 STRETCH 6 2 1.0860312 -0.0001453 11 BEND 6 2 1 110.4820871 0.0000980 12 TORSION 6 2 1 3 -158.4728190 0.0001396 13 STRETCH 7 2 1.0858289 -0.0000590 14 BEND 7 2 1 110.9096975 -0.0001318 15 TORSION 7 2 1 3 82.6530480 0.0063417 16 STRETCH 8 2 1.0856044 0.0000550 17 BEND 8 2 1 111.1594643 0.0001106 18 TORSION 8 2 1 3 -38.5679618 -0.0002806 MAXIMUM GRADIENT = 0.0002806 RMS GRADIENT = 0.0001308 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000029855 PREDICTED ENERGY CHANGE WAS -0.0000037478 RATIO= 0.797 GDIIS STEP HAS LENGTH = 0.001818 RADIUS OF STEP TAKEN= 0.00182 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000024 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.17% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7702929086 -0.0018543255 0.0029377063 C 6.0 0.7703095385 0.0025981569 -0.0008527996 H 1.0 -1.1593554855 0.8713330527 0.5179745325 H 1.0 -1.1533411023 0.0241524868 -1.0131187678 H 1.0 -1.1576952698 -0.8934385807 0.4861163637 H 1.0 1.1502665884 -0.6227990846 -0.8035898905 H 1.0 1.1615262693 -0.3943799626 0.9311720479 H 1.0 1.1584009903 1.0062754930 -0.1433788435 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9113377 1.5406135 2 STRETCH 3 1 2.0519753 1.0858586 3 BEND 3 1 2 1.9360004 110.9246495 4 STRETCH 4 1 2.0525706 1.0861736 5 BEND 4 1 2 1.9286718 110.5047519 6 TORSION 4 1 2 3 2.0756836 118.9279122 7 STRETCH 5 1 2.0514321 1.0855711 8 BEND 5 1 2 1.9394192 111.1205358 9 TORSION 5 1 2 3 -2.1137284 -121.1077153 10 STRETCH 6 2 2.0526601 1.0862209 11 BEND 6 2 1 1.9283130 110.4841950 12 TORSION 6 2 1 3 -2.7656053 -158.4575139 13 STRETCH 7 2 2.0521699 1.0859615 14 BEND 7 2 1 1.9359346 110.9208823 15 TORSION 7 2 1 3 1.4425678 82.6530480 16 STRETCH 8 2 2.0512860 1.0854938 17 BEND 8 2 1 1.9396195 111.1320094 18 TORSION 8 2 1 3 -0.6718176 -38.4923120 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5406135 H 1 1.0858586 2 110.9246495 H 1 1.0861736 2 110.5047519 3 118.9279122 0 H 1 1.0855711 2 111.1205358 3 -121.1077153 0 H 2 1.0862209 1 110.4841950 3 -158.4575139 0 H 2 1.0859615 1 110.9208823 3 82.6530480 0 H 2 1.0854938 1 111.1320094 3 -38.4923120 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5406135 * 1.0858586 * 1.0861736 * 2 C 1.5406135 * 0.0000000 2.1788734 * 2.1738396 * 3 H 1.0858586 * 2.1788734 * 0.0000000 1.7498565 * 4 H 1.0861736 * 2.1738396 * 1.7498565 * 0.0000000 5 H 1.0855711 * 2.1811060 * 1.7650599 * 1.7577538 * 6 H 2.1736163 * 1.0862209 * 3.0517728 2.4018862 * 7 H 2.1789036 * 1.0859615 * 2.6756782 * 3.0518924 8 H 2.1811911 * 1.0854938 * 2.4140408 * 2.6580377 * H H H H 1 C 1.0855711 * 2.1736163 * 2.1789036 * 2.1811911 * 2 C 2.1811060 * 1.0862209 * 1.0859615 * 1.0854938 * 3 H 1.7650599 * 3.0517728 2.6756782 * 2.4140408 * 4 H 1.7577538 * 2.4018862 * 3.0518924 2.6580377 * 5 H 0.0000000 2.6576824 * 2.4136948 * 3.0609606 6 H 2.6576824 * 0.0000000 1.7497717 * 1.7577909 * 7 H 2.4136948 * 1.7497717 * 0.0000000 1.7653626 * 8 H 3.0609606 1.7577909 * 1.7653626 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.15% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07946938E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.07% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304809776 -78.304809776 0.000091304 0.000039745 0.000000000 1.000000000 2 1 0 -78.304809811 -0.000000034 0.000037068 0.000013139 0.000000000 1.000000000 3 2 0 -78.304809814 -0.000000003 0.000002231 0.000001229 0.000000000 1.000000000 4 3 0 -78.304809814 0.000000000 0.000000788 0.000000321 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3048098139 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.01% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 674.56%, TOTAL = 95.25% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.15% NSERCH= 7 ENERGY= -78.3048098 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000189 -0.0026905 0.0030525 2 C 6.0 0.0000039 0.0042023 0.0008846 3 H 1.0 0.0000112 0.0015632 -0.0027459 4 H 1.0 -0.0000217 -0.0000325 -0.0000082 5 H 1.0 -0.0000032 0.0000111 0.0000499 6 H 1.0 0.0000080 -0.0000311 -0.0000382 7 H 1.0 0.0000104 -0.0029839 -0.0012193 8 H 1.0 -0.0000274 -0.0000387 0.0000245 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5406135 -0.0000010 2 STRETCH 3 1 1.0858586 -0.0000494 3 BEND 3 1 2 110.9246495 -0.0000107 4 STRETCH 4 1 1.0861736 0.0000146 5 BEND 4 1 2 110.5047519 0.0000365 6 TORSION 4 1 2 3 118.9279122 0.0000628 7 STRETCH 5 1 1.0855711 0.0000143 8 BEND 5 1 2 111.1205358 -0.0000040 9 TORSION 5 1 2 3 -121.1077153 0.0000941 10 STRETCH 6 2 1.0862209 0.0000489 11 BEND 6 2 1 110.4841950 -0.0000201 12 TORSION 6 2 1 3 -158.4575139 -0.0000019 13 STRETCH 7 2 1.0859615 0.0000480 14 BEND 7 2 1 110.9208823 -0.0000273 15 TORSION 7 2 1 3 82.6530480 0.0061782 16 STRETCH 8 2 1.0854938 -0.0000488 17 BEND 8 2 1 111.1320094 -0.0000221 18 TORSION 8 2 1 3 -38.4923120 0.0000360 MAXIMUM GRADIENT = 0.0000941 RMS GRADIENT = 0.0000388 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000004086 PREDICTED ENERGY CHANGE WAS -0.0000004185 RATIO= 0.976 GDIIS STEP HAS LENGTH = 0.000613 RADIUS OF STEP TAKEN= 0.00061 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7703044339 -0.0018650392 0.0029719148 C 6.0 0.7702919779 0.0025937747 -0.0008511421 H 1.0 -1.1593905524 0.8714103375 0.5179535087 H 1.0 -1.1531627052 0.0243394786 -1.0131413072 H 1.0 -1.1576976843 -0.8935849686 0.4858676291 H 1.0 1.1502831396 -0.6228577950 -0.8034656739 H 1.0 1.1616408887 -0.3942512082 0.9311130501 H 1.0 1.1584752241 1.0062673044 -0.1435788156 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9113264 1.5406076 2 STRETCH 3 1 2.0520755 1.0859116 3 BEND 3 1 2 1.9360117 110.9252981 4 STRETCH 4 1 2.0525533 1.0861645 5 BEND 4 1 2 1.9284663 110.4929791 6 TORSION 4 1 2 3 2.0753913 118.9111630 7 STRETCH 5 1 2.0513987 1.0855534 8 BEND 5 1 2 1.9394299 111.1211483 9 TORSION 5 1 2 3 -2.1141431 -121.1314748 10 STRETCH 6 2 2.0525706 1.0861736 11 BEND 6 2 1 1.9283765 110.4878321 12 TORSION 6 2 1 3 -2.7656290 -158.4588705 13 STRETCH 7 2 2.0520696 1.0859085 14 BEND 7 2 1 1.9360631 110.9282433 15 TORSION 7 2 1 3 1.4425678 82.6530480 16 STRETCH 8 2 2.0513915 1.0855496 17 BEND 8 2 1 1.9396978 111.1364963 18 TORSION 8 2 1 3 -0.6719085 -38.4975196 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5406076 H 1 1.0859116 2 110.9252981 H 1 1.0861645 2 110.4929791 3 118.9111630 0 H 1 1.0855534 2 111.1211483 3 -121.1314748 0 H 2 1.0861736 1 110.4878321 3 -158.4588705 0 H 2 1.0859085 1 110.9282433 3 82.6530480 0 H 2 1.0855496 1 111.1364963 3 -38.4975196 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5406076 * 1.0859116 * 1.0861645 * 2 C 1.5406076 * 0.0000000 2.1789161 * 2.1736794 * 3 H 1.0859116 * 2.1789161 * 0.0000000 1.7498055 * 4 H 1.0861645 * 2.1736794 * 1.7498055 * 0.0000000 5 H 1.0855534 * 2.1810951 * 1.7652877 * 1.7577354 * 6 H 2.1736215 * 1.0861736 * 3.0518156 2.4018099 * 7 H 2.1789506 * 1.0859085 * 2.6757778 * 3.0518288 8 H 2.1812838 * 1.0855496 * 2.4141900 * 2.6578170 * H H H H 1 C 1.0855534 * 2.1736215 * 2.1789506 * 2.1812838 * 2 C 2.1810951 * 1.0861736 * 1.0859085 * 1.0855496 * 3 H 1.7652877 * 3.0518156 2.6757778 * 2.4141900 * 4 H 1.7577354 * 2.4018099 * 3.0518288 2.6578170 * 5 H 0.0000000 2.6575269 * 2.4138991 * 3.0610943 6 H 2.6575269 * 0.0000000 1.7496152 * 1.7577162 * 7 H 2.4138991 * 1.7496152 * 0.0000000 1.7653398 * 8 H 3.0610943 1.7577162 * 1.7653398 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.11% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07947278E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.03% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304809863 -78.304809863 0.000073020 0.000031614 0.000000000 1.000000000 2 1 0 -78.304809875 -0.000000012 0.000033095 0.000010397 0.000000000 1.000000000 3 2 0 -78.304809876 -0.000000001 0.000000904 0.000000623 0.000000000 1.000000000 4 3 0 -78.304809876 0.000000000 0.000000312 0.000000105 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3048098762 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 460.87%, TOTAL = 95.25% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.22% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.11% NSERCH= 8 ENERGY= -78.3048099 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000049 -0.0027578 0.0030941 2 C 6.0 -0.0000286 0.0041209 0.0008954 3 H 1.0 -0.0000002 0.0016251 -0.0027526 4 H 1.0 -0.0000047 -0.0000215 -0.0000001 5 H 1.0 0.0000128 0.0000038 0.0000223 6 H 1.0 0.0000108 -0.0000010 0.0000018 7 H 1.0 0.0000086 -0.0029704 -0.0012713 8 H 1.0 0.0000061 0.0000009 0.0000104 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5406076 0.0000011 2 STRETCH 3 1 1.0859116 0.0000016 3 BEND 3 1 2 110.9252981 -0.0000262 4 STRETCH 4 1 1.0861645 0.0000013 5 BEND 4 1 2 110.4929791 0.0000095 6 TORSION 4 1 2 3 118.9111630 0.0000414 7 STRETCH 5 1 1.0855534 0.0000022 8 BEND 5 1 2 111.1211483 -0.0000299 9 TORSION 5 1 2 3 -121.1314748 0.0000410 10 STRETCH 6 2 1.0861736 0.0000031 11 BEND 6 2 1 110.4878321 0.0000214 12 TORSION 6 2 1 3 -158.4588705 -0.0000037 13 STRETCH 7 2 1.0859085 -0.0000025 14 BEND 7 2 1 110.9282433 0.0000088 15 TORSION 7 2 1 3 82.6530480 0.0061929 16 STRETCH 8 2 1.0855496 0.0000016 17 BEND 8 2 1 111.1364963 0.0000121 18 TORSION 8 2 1 3 -38.4975196 0.0000200 MAXIMUM GRADIENT = 0.0000414 RMS GRADIENT = 0.0000185 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7703044339 -0.0018650392 0.0029719148 C 6.0 0.7702919779 0.0025937747 -0.0008511421 H 1.0 -1.1593905524 0.8714103375 0.5179535087 H 1.0 -1.1531627052 0.0243394786 -1.0131413072 H 1.0 -1.1576976843 -0.8935849686 0.4858676291 H 1.0 1.1502831396 -0.6228577950 -0.8034656739 H 1.0 1.1616408887 -0.3942512082 0.9311130501 H 1.0 1.1584752241 1.0062673044 -0.1435788156 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9113264 1.5406076 2 STRETCH 3 1 2.0520755 1.0859116 3 BEND 3 1 2 1.9360117 110.9252981 4 STRETCH 4 1 2.0525533 1.0861645 5 BEND 4 1 2 1.9284663 110.4929791 6 TORSION 4 1 2 3 2.0753913 118.9111630 7 STRETCH 5 1 2.0513987 1.0855534 8 BEND 5 1 2 1.9394299 111.1211483 9 TORSION 5 1 2 3 -2.1141431 -121.1314748 10 STRETCH 6 2 2.0525706 1.0861736 11 BEND 6 2 1 1.9283765 110.4878321 12 TORSION 6 2 1 3 -2.7656290 -158.4588705 13 STRETCH 7 2 2.0520696 1.0859085 14 BEND 7 2 1 1.9360631 110.9282433 15 TORSION 7 2 1 3 1.4425678 82.6530480 16 STRETCH 8 2 2.0513915 1.0855496 17 BEND 8 2 1 1.9396978 111.1364963 18 TORSION 8 2 1 3 -0.6719085 -38.4975196 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5406076 H 1 1.0859116 2 110.9252981 H 1 1.0861645 2 110.4929791 3 118.9111630 0 H 1 1.0855534 2 111.1211483 3 -121.1314748 0 H 2 1.0861736 1 110.4878321 3 -158.4588705 0 H 2 1.0859085 1 110.9282433 3 82.6530480 0 H 2 1.0855496 1 111.1364963 3 -38.4975196 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5406076 * 1.0859116 * 1.0861645 * 2 C 1.5406076 * 0.0000000 2.1789161 * 2.1736794 * 3 H 1.0859116 * 2.1789161 * 0.0000000 1.7498055 * 4 H 1.0861645 * 2.1736794 * 1.7498055 * 0.0000000 5 H 1.0855534 * 2.1810951 * 1.7652877 * 1.7577354 * 6 H 2.1736215 * 1.0861736 * 3.0518156 2.4018099 * 7 H 2.1789506 * 1.0859085 * 2.6757778 * 3.0518288 8 H 2.1812838 * 1.0855496 * 2.4141900 * 2.6578170 * H H H H 1 C 1.0855534 * 2.1736215 * 2.1789506 * 2.1812838 * 2 C 2.1810951 * 1.0861736 * 1.0859085 * 1.0855496 * 3 H 1.7652877 * 3.0518156 2.6757778 * 2.4141900 * 4 H 1.7577354 * 2.4018099 * 3.0518288 2.6578170 * 5 H 0.0000000 2.6575269 * 2.4138991 * 3.0610943 6 H 2.6575269 * 0.0000000 1.7496152 * 1.7577162 * 7 H 2.4138991 * 1.7496152 * 0.0000000 1.7653398 * 8 H 3.0610943 1.7577162 * 1.7653398 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2372421458 ELECTRONIC ENERGY = -120.5420520220 TOTAL ENERGY = -78.3048098762 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0351 -11.0348 -0.9801 -0.8126 -0.5731 A A A A A 1 C 1 S 0.709355 -0.693383 -0.165470 0.145590 0.000580 2 C 1 S 0.030961 -0.022406 0.454807 -0.437382 -0.001958 3 C 1 X 0.002590 0.003348 0.057591 0.148151 -0.000048 4 C 1 Y 0.000035 -0.000017 0.000536 -0.000641 0.380519 5 C 1 Z -0.000061 0.000045 -0.001251 0.001064 -0.123148 6 C 2 S -0.692660 -0.710061 -0.165468 -0.145590 -0.000597 7 C 2 S -0.030419 -0.023136 0.454799 0.437384 0.002021 8 C 2 X 0.002669 -0.003286 -0.057586 0.148173 0.000017 9 C 2 Y 0.000063 0.000047 -0.001151 -0.001312 0.379247 10 C 2 Z 0.000021 0.000036 -0.000530 -0.000893 -0.127167 11 H 3 S -0.005076 0.004853 0.111826 -0.169193 0.205713 12 H 4 S -0.005084 0.004859 0.112184 -0.168860 0.101610 13 H 5 S -0.005076 0.004846 0.111912 -0.168918 -0.307378 14 H 6 S 0.004967 0.004979 0.112184 0.168861 -0.101573 15 H 7 S 0.004960 0.004973 0.111827 0.169199 -0.205761 16 H 8 S 0.004960 0.004965 0.111901 0.168931 0.307417 6 7 8 9 10 -0.5701 -0.4715 -0.4618 -0.4578 0.6462 A A A A A 1 C 1 S 0.000611 -0.021878 -0.001171 0.000211 0.001758 2 C 1 S -0.002282 0.092519 0.004856 -0.000665 -0.011455 3 C 1 X 0.001072 0.540125 0.018292 0.001326 0.008183 4 C 1 Y -0.124833 0.013613 -0.387263 -0.122941 -0.167882 5 C 1 Z -0.381254 -0.002605 0.124141 -0.388993 -0.697106 6 C 2 S 0.000618 -0.021892 -0.001174 -0.000247 0.001904 7 C 2 S -0.002302 0.092573 0.004867 0.000817 -0.012300 8 C 2 X -0.002262 -0.540114 -0.018254 0.001842 -0.009272 9 C 2 Y -0.126188 -0.012078 0.385203 0.132297 -0.277408 10 C 2 Z -0.380655 0.007002 -0.130204 0.386080 -0.661531 11 H 3 S -0.237525 -0.135561 -0.258100 -0.295069 0.519401 12 H 4 S 0.296517 -0.139468 -0.133746 0.368801 -0.680899 13 H 5 S -0.059288 -0.156741 0.377035 -0.072840 0.178635 14 H 6 S 0.296415 -0.138993 -0.133784 -0.369086 -0.680572 15 H 7 S -0.237397 -0.135934 -0.258060 0.295010 0.521111 16 H 8 S -0.059298 -0.156822 0.376996 0.072621 0.176677 11 12 13 14 15 0.6510 0.6849 0.7366 0.7830 0.7930 A A A A A 1 C 1 S 0.006216 -0.097188 -0.149607 -0.173347 0.041985 2 C 1 S -0.036563 0.558634 0.968997 1.106005 -0.267946 3 C 1 X -0.034354 0.980342 -0.441475 -0.204167 0.030313 4 C 1 Y 0.700780 0.032296 -0.020418 0.062237 0.208269 5 C 1 Z -0.169660 0.006145 -0.007399 0.180565 0.802324 6 C 2 S -0.006248 0.097321 -0.149413 0.173415 -0.042018 7 C 2 S 0.036775 -0.559485 0.967815 -1.106459 0.268152 8 C 2 X -0.034310 0.979911 0.442266 -0.204996 0.027950 9 C 2 Y 0.665105 0.021366 0.011449 -0.059314 -0.308196 10 C 2 Z -0.277924 -0.025870 -0.019208 -0.180403 -0.769258 11 H 3 S -0.491524 0.036138 -0.504144 -0.649248 -0.350910 12 H 4 S -0.193442 0.064574 -0.525007 -0.380286 0.776145 13 H 5 S 0.698724 0.086399 -0.536382 -0.561650 -0.054021 14 H 6 S 0.195312 -0.063323 -0.524679 0.380195 -0.775749 15 H 7 S 0.489784 -0.036551 -0.503997 0.647804 0.351245 16 H 8 S -0.699146 -0.085891 -0.536080 0.563906 0.052928 16 0.8006 A 1 C 1 S 0.003173 2 C 1 S -0.020653 3 C 1 X 0.010977 4 C 1 Y -0.827168 5 C 1 Z 0.218212 6 C 2 S 0.003800 7 C 2 S -0.024656 8 C 2 X -0.011280 9 C 2 Y 0.795373 10 C 2 Z -0.315682 11 H 3 S 0.504106 12 H 4 S 0.190329 13 H 5 S -0.658732 14 H 6 S 0.192569 15 H 7 S 0.505780 16 H 8 S -0.657299 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.2904864162 TWO ELECTRON ENERGY = 67.7484343942 NUCLEAR REPULSION ENERGY = 42.2372421458 ------------------ TOTAL ENERGY = -78.3048098762 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7484343942 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.9644890777 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2372421458 ------------------ TOTAL POTENTIAL ENERGY = -155.9788125378 TOTAL KINETIC ENERGY = 77.6740026616 VIRIAL RATIO (V/T) = 2.0081212142 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.025221 0.977754 0.720712 0.577686 0.559140 2 0.977539 1.025435 0.720693 0.577723 0.559272 3 -0.000472 -0.000520 0.092852 0.141160 0.127280 4 -0.000472 -0.000521 0.093620 0.140625 0.030754 5 -0.000472 -0.000519 0.092832 0.140490 0.282704 6 -0.000448 -0.000544 0.093625 0.140630 0.030733 7 -0.000448 -0.000543 0.092855 0.141171 0.127342 8 -0.000449 -0.000543 0.092811 0.140515 0.282775 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.560624 0.835589 0.459431 0.459314 2 0.560258 0.835566 0.459289 0.459698 3 0.167347 0.048671 0.158907 0.206334 4 0.261837 0.051429 0.043078 0.321586 5 0.010555 0.064328 0.338700 0.012404 6 0.261658 0.051095 0.043103 0.322100 7 0.167163 0.048930 0.158858 0.206238 8 0.010559 0.064393 0.338635 0.012326 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18166 1.01115 3 C 1 X 0.96372 0.99992 4 C 1 Y 1.01828 1.04312 5 C 1 Z 1.01980 1.04496 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18166 1.01116 8 C 2 X 0.96372 0.99991 9 C 2 Y 1.01839 1.04326 10 C 2 Z 1.01970 1.04482 11 H 3 S 0.94156 0.97189 12 H 4 S 0.94194 0.97220 13 H 5 S 0.94102 0.97144 14 H 6 S 0.94195 0.97221 15 H 7 S 0.94156 0.97189 16 H 8 S 0.94102 0.97144 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7201918 2 0.3612994 4.7202101 3 0.3849264 -0.0203394 0.6239498 4 0.3846157 -0.0205339 -0.0226106 0.6254982 5 0.3854986 -0.0201959 -0.0216701 -0.0221116 0.6222637 6 -0.0205366 0.3846034 0.0017980 -0.0044191 -0.0002999 7 -0.0203371 0.3849263 -0.0002883 0.0017978 -0.0042091 8 -0.0201880 0.3855031 -0.0042059 -0.0002992 0.0017463 6 7 8 6 0.6255386 7 -0.0226208 0.6239637 8 -0.0221124 -0.0216685 0.6222469 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.175470 -0.175470 6.084463 -0.084463 2 C 6.175473 -0.175473 6.084468 -0.084468 3 H 0.941560 0.058440 0.971887 0.028113 4 H 0.941937 0.058063 0.972198 0.027802 5 H 0.941022 0.058978 0.971441 0.028559 6 H 0.941951 0.058049 0.972209 0.027791 7 H 0.941564 0.058436 0.971891 0.028109 8 H 0.941022 0.058978 0.971442 0.028558 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.541 1.008 1 3 1.086 0.984 1 4 1.086 0.985 1 5 1.086 0.984 2 6 1.086 0.985 2 7 1.086 0.984 2 8 1.086 0.984 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000019 -0.001902 -0.005483 0.005804 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.07% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.07% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3048098762 -4.876600017E-06-2.757772191E-03 3.094133676E-03-2.860568587E-05 4.120893871E-03 8.953922962E-04-1.565829197E-07 1.625115721E-03-2.752600656E-03-4.717885297E-06 -2.153876912E-05-1.458262977E-07 1.283368012E-05 3.809078943E-06 2.231032268E-05 1.084896555E-05-9.927859430E-07 1.776233180E-06 8.552684043E-06-2.970414021E-03 -1.271306500E-03 6.121423197E-06 8.990965106E-07 1.044045370E-05 -1.869072043E-05-1.901823050E-03-5.483018391E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.06% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 22.64630 COORD 2= 0.00000 HAS ENERGY VALUE -78.3048098762 C -0.7703044339 -0.0018650392 0.0029719148 C 0.7702919779 0.0025937747 -0.0008511421 H -1.1593905524 0.8714103375 0.5179535087 H -1.1531627052 0.0243394786 -1.0131413072 H -1.1576976843 -0.8935849686 0.4858676291 H 1.1502831396 -0.6228577950 -0.8034656739 H 1.1616408887 -0.3942512082 0.9311130501 H 1.1584752241 1.0062673044 -0.1435788156 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.02928589 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00044118 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000056 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.4959963 85.7142720 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7659766297 -0.0006482551 -0.0003804576 C 6.0 0.7653166985 0.0297818342 0.0111425168 H 1.0 -1.1861524927 0.8170155530 0.6294897884 H 1.0 -1.1599483280 0.1268470982 -1.0350069739 H 1.0 -1.1490485422 -0.9694350211 0.3952283407 H 1.0 1.1854954048 -0.7881649230 -0.6183583514 H 1.0 1.1691230341 -0.5317197765 0.8849715486 H 1.0 1.1483886111 0.9985686002 -0.3844662816 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.4959963 85.7142720 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 85.7142720 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 667.47%, TOTAL = 95.29% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04854932E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9097 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.20% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.269142950 -78.269142950 0.046522297 0.024471826 0.000000000 1.000000000 2 1 0 -78.275310969 -0.006168019 0.025849826 0.008619912 0.000000000 1.000000000 3 2 0 -78.276123338 -0.000812369 0.001147664 0.000598013 0.000000000 1.000000000 4 3 0 -78.276127975 -0.000004637 0.000378582 0.000198180 0.000000000 1.000000000 5 4 0 -78.276128392 -0.000000417 0.000049611 0.000022042 0.000000000 1.000000000 6 5 0 -78.276128400 -0.000000008 0.000014389 0.000006373 0.000000000 1.000000000 7 6 0 -78.276128400 -0.000000001 0.000001662 0.000000782 0.000000000 1.000000000 8 7 0 -78.276128400 0.000000000 0.000000431 0.000000221 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2761284003 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.06% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 713.72%, TOTAL = 95.30% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% NSERCH= 0 ENERGY= -78.2761284 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0282465 0.0008698 -0.0000667 2 C 6.0 -0.0290018 0.0684308 0.0228877 3 H 1.0 -0.0085564 0.0171737 0.0127923 4 H 1.0 -0.0079425 0.0017020 -0.0217854 5 H 1.0 -0.0081704 -0.0206551 0.0086729 6 H 1.0 0.0229929 -0.0275065 0.0262073 7 H 1.0 0.0065861 -0.0609882 -0.0169592 8 H 1.0 -0.0041543 0.0209735 -0.0317490 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0035554 2 STRETCH 3 1 1.1143870 0.0230575 3 BEND 3 1 2 110.9854990 -0.0003171 4 STRETCH 4 1 1.1144150 0.0232282 5 BEND 4 1 2 110.9869450 -0.0005605 6 TORSION 4 1 2 3 119.9932530 0.0019294 7 STRETCH 5 1 1.1143600 0.0238444 8 BEND 5 1 2 110.9948120 -0.0000663 9 TORSION 5 1 2 3 -120.0061940 0.0004329 10 STRETCH 6 2 1.1143870 0.0140548 11 BEND 6 2 1 110.9854990 0.0397078 12 TORSION 6 2 1 3 179.9743770 -0.0740672 13 STRETCH 7 2 1.1144150 0.0198176 14 BEND 7 2 1 110.9869450 -0.0041784 15 TORSION 7 2 1 3 85.7142720 0.1188537 16 STRETCH 8 2 1.1143600 0.0280767 17 BEND 8 2 1 110.9948120 -0.0316570 18 TORSION 8 2 1 3 -59.9938060 -0.0417452 MAXIMUM GRADIENT = 0.0740672 RMS GRADIENT = 0.0267293 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.442617 TRIM/QA LAMBDA FOR NON-TS MODES = -0.11979005 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00860087 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002277 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000003 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.17% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7672780320 -0.0063255200 -0.0021289882 C 6.0 0.7677367963 0.0283671374 0.0158381703 H 1.0 -1.1831094877 0.8221699311 0.5660760103 H 1.0 -1.1482049286 0.0676766604 -1.0176180087 H 1.0 -1.1410094334 -0.9298752548 0.4308731742 H 1.0 1.0652284629 -0.7064446132 -0.7436715824 H 1.0 1.1720185684 -0.4707776904 0.8978497095 H 1.0 1.2296143906 0.9548052737 -0.2967421212 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9016970 1.5355119 2 STRETCH 3 1 2.0546611 1.0872798 3 BEND 3 1 2 1.9379887 111.0385756 4 STRETCH 4 1 2.0543327 1.0871061 5 BEND 4 1 2 1.9387248 111.0807496 6 TORSION 4 1 2 3 2.0890597 119.6943052 7 STRETCH 5 1 2.0528638 1.0863287 8 BEND 5 1 2 1.9374187 111.0059134 9 TORSION 5 1 2 3 -2.0956739 -120.0732689 10 STRETCH 6 2 2.0746617 1.0978637 11 BEND 6 2 1 1.8210694 104.3395895 12 TORSION 6 2 1 3 -2.9417447 -168.5495564 13 STRETCH 7 2 2.0619100 1.0911158 14 BEND 7 2 1 1.9492935 111.6862901 15 TORSION 7 2 1 3 1.4959963 85.7142720 16 STRETCH 8 2 2.0434616 1.0813533 17 BEND 8 2 1 2.0296999 116.2932364 18 TORSION 8 2 1 3 -0.9342004 -53.5257410 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5355119 H 1 1.0872798 2 111.0385756 H 1 1.0871061 2 111.0807496 3 119.6943052 0 H 1 1.0863287 2 111.0059134 3 -120.0732689 0 H 2 1.0978637 1 104.3395895 3 -168.5495564 0 H 2 1.0911158 1 111.6862901 3 85.7142720 0 H 2 1.0813533 1 116.2932364 3 -53.5257410 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5355119 * 1.0872798 * 1.0871061 * 2 C 1.5355119 * 0.0000000 2.1768523 * 2.1772482 * 3 H 1.0872798 * 2.1768523 * 0.0000000 1.7545840 * 4 H 1.0871061 * 2.1772482 * 1.7545840 * 0.0000000 5 H 1.0863287 * 2.1757285 * 1.7577584 * 1.7587747 * 6 H 2.0971724 * 1.0978637 * 3.0178013 2.3608468 * 7 H 2.1878183 * 1.0911158 * 2.7071046 * 3.0565318 8 H 2.2356540 * 1.0813533 * 2.5657911 * 2.6383108 * H H H H 1 C 1.0863287 * 2.0971724 * 2.1878183 * 2.2356540 * 2 C 2.1757285 * 1.0978637 * 1.0911158 * 1.0813533 * 3 H 1.7577584 * 3.0178013 2.7071046 * 2.5657911 * 4 H 1.7587747 * 2.3608468 * 3.0565318 2.6383108 * 5 H 0.0000000 2.5093749 * 2.4039418 * 3.1146913 6 H 2.5093749 * 0.0000000 1.6617867 * 1.7281550 * 7 H 2.4039418 * 1.6617867 * 0.0000000 1.8608207 * 8 H 3.1146913 1.7281550 * 1.8608207 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07903420E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.07% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.294588325 -78.294588325 0.020737081 0.011250684 0.000000000 1.000000000 2 1 0 -78.296361309 -0.001772984 0.009460607 0.003534100 0.000000000 1.000000000 3 2 0 -78.296540963 -0.000179654 0.000787839 0.000340157 0.000000000 1.000000000 4 3 0 -78.296541874 -0.000000911 0.000101468 0.000048191 0.000000000 1.000000000 5 4 0 -78.296541910 -0.000000036 0.000025385 0.000015083 0.000000000 1.000000000 6 5 0 -78.296541912 -0.000000002 0.000002438 0.000001152 0.000000000 1.000000000 7 6 0 -78.296541912 0.000000000 0.000000675 0.000000245 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2965419122 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 275.96%, TOTAL = 95.25% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.12% NSERCH= 1 ENERGY= -78.2965419 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0058543 -0.0165001 -0.0073129 2 C 6.0 -0.0047849 0.0612240 0.0309479 3 H 1.0 0.0016932 0.0013561 -0.0006767 4 H 1.0 -0.0017296 -0.0004819 -0.0005889 5 H 1.0 -0.0024277 0.0002452 0.0006755 6 H 1.0 -0.0006378 -0.0101850 0.0025181 7 H 1.0 0.0003597 -0.0277824 -0.0096958 8 H 1.0 0.0016729 -0.0078758 -0.0158672 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5355119 -0.0029491 2 STRETCH 3 1 1.0872798 0.0000321 3 BEND 3 1 2 111.0385756 -0.0038015 4 STRETCH 4 1 1.0871061 0.0011234 5 BEND 4 1 2 111.0807496 0.0029562 6 TORSION 4 1 2 3 119.6943052 0.0009346 7 STRETCH 5 1 1.0863287 0.0008960 8 BEND 5 1 2 111.0059134 0.0046009 9 TORSION 5 1 2 3 -120.0732689 0.0014649 10 STRETCH 6 2 1.0978637 0.0049020 11 BEND 6 2 1 104.3395895 -0.0043948 12 TORSION 6 2 1 3 -168.5495564 -0.0181976 13 STRETCH 7 2 1.0911158 0.0050050 14 BEND 7 2 1 111.6862901 -0.0049507 15 TORSION 7 2 1 3 85.7142720 0.0553708 16 STRETCH 8 2 1.0813533 -0.0014463 17 BEND 8 2 1 116.2932364 0.0044433 18 TORSION 8 2 1 3 -53.5257410 -0.0322446 MAXIMUM GRADIENT = 0.0322446 RMS GRADIENT = 0.0092609 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0204135119 PREDICTED ENERGY CHANGE WAS -0.0223283369 RATIO= 0.914 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.210587 RADIUS OF STEP TAKEN= 0.21059 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00318280 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000590 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.10% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7716780091 -0.0027776211 -0.0006240933 C 6.0 0.7694634279 0.0155792064 0.0093886747 H 1.0 -1.1961810777 0.8465292214 0.5233279408 H 1.0 -1.1379632201 0.0327013955 -1.0181998409 H 1.0 -1.1254700177 -0.9084706560 0.4732766332 H 1.0 1.0708072810 -0.6659075288 -0.7811235684 H 1.0 1.1962137301 -0.4346989819 0.8918431788 H 1.0 1.2189619442 0.9774203400 -0.1934826472 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9126033 1.5412833 2 STRETCH 3 1 2.0493300 1.0844587 3 BEND 3 1 2 1.9594470 112.2680449 4 STRETCH 4 1 2.0448234 1.0820739 5 BEND 4 1 2 1.9221727 110.1323850 6 TORSION 4 1 2 3 2.0839986 119.4043267 7 STRETCH 5 1 2.0440780 1.0816795 8 BEND 5 1 2 1.9115236 109.5222344 9 TORSION 5 1 2 3 -2.1031006 -120.4987880 10 STRETCH 6 2 2.0528914 1.0863434 11 BEND 6 2 1 1.8391750 105.3769675 12 TORSION 6 2 1 3 -2.8360722 -162.4949655 13 STRETCH 7 2 2.0384463 1.0786993 14 BEND 7 2 1 1.9778682 113.3234976 15 TORSION 7 2 1 3 1.4959963 85.7142720 16 STRETCH 8 2 2.0426043 1.0808997 17 BEND 8 2 1 2.0099754 115.1631070 18 TORSION 8 2 1 3 -0.7644329 -43.7987781 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5412833 H 1 1.0844587 2 112.2680449 H 1 1.0820739 2 110.1323850 3 119.4043267 0 H 1 1.0816795 2 109.5222344 3 -120.4987880 0 H 2 1.0863434 1 105.3769675 3 -162.4949655 0 H 2 1.0786993 1 113.3234976 3 85.7142720 0 H 2 1.0808997 1 115.1631070 3 -43.7987781 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5412833 * 1.0844587 * 1.0820739 * 2 C 1.5412833 * 0.0000000 2.1950785 * 2.1666813 * 3 H 1.0844587 * 2.1950785 * 0.0000000 1.7441367 * 4 H 1.0820739 * 2.1666813 * 1.7441367 * 0.0000000 5 H 1.0816795 * 2.1586646 * 1.7571368 * 1.7636505 * 6 H 2.1080021 * 1.0863434 * 3.0213068 2.3287178 * 7 H 2.2035544 * 1.0786993 * 2.7387775 * 3.0520664 8 H 2.2272472 * 1.0808997 * 2.5226704 * 2.6697844 * H H H H 1 C 1.0816795 * 2.1080021 * 2.2035544 * 2.2272472 * 2 C 2.1586646 * 1.0863434 * 1.0786993 * 1.0808997 * 3 H 1.7571368 * 3.0213068 2.7387775 * 2.5226704 * 4 H 1.7636505 * 2.3287178 * 3.0520664 2.6697844 * 5 H 0.0000000 2.5408642 * 2.4062155 * 3.0818037 6 H 2.5408642 * 0.0000000 1.6935176 * 1.7515131 * 7 H 2.4062155 * 1.6935176 * 0.0000000 1.7811599 * 8 H 3.0818037 1.7515131 * 1.7811599 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.09% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08377243E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9093 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 300.00%, TOTAL = 95.28% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.300811928 -78.300811928 0.020353083 0.009101814 0.000000000 1.000000000 2 1 0 -78.301781686 -0.000969758 0.008946099 0.003017278 0.000000000 1.000000000 3 2 0 -78.301881742 -0.000100057 0.000385137 0.000098966 0.000000000 1.000000000 4 3 0 -78.301881961 -0.000000219 0.000131901 0.000030242 0.000000000 1.000000000 5 4 0 -78.301881974 -0.000000013 0.000004642 0.000002533 0.000000000 1.000000000 6 5 0 -78.301881974 0.000000000 0.000001503 0.000000589 0.000000000 1.000000000 7 6 0 -78.301881974 0.000000000 0.000000217 0.000000100 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3018819739 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.46%, TOTAL = 95.33% NSERCH= 2 ENERGY= -78.3018820 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0050029 -0.0117306 -0.0077637 2 C 6.0 0.0011711 0.0264363 0.0200606 3 H 1.0 -0.0001982 -0.0003516 -0.0034491 4 H 1.0 0.0013237 0.0014401 0.0029516 5 H 1.0 0.0032423 0.0030832 0.0006140 6 H 1.0 -0.0056816 -0.0045538 0.0046195 7 H 1.0 0.0022668 -0.0089796 -0.0137514 8 H 1.0 0.0028788 -0.0053439 -0.0032816 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5412833 0.0007747 2 STRETCH 3 1 1.0844587 -0.0018642 3 BEND 3 1 2 112.2680449 0.0020621 4 STRETCH 4 1 1.0820739 -0.0031765 5 BEND 4 1 2 110.1323850 -0.0005807 6 TORSION 4 1 2 3 119.4043267 -0.0029538 7 STRETCH 5 1 1.0816795 -0.0033730 8 BEND 5 1 2 109.5222344 -0.0046749 9 TORSION 5 1 2 3 -120.4987880 0.0037495 10 STRETCH 6 2 1.0863434 -0.0020809 11 BEND 6 2 1 105.3769675 -0.0109725 12 TORSION 6 2 1 3 -162.4949655 -0.0127454 13 STRETCH 7 2 1.0786993 -0.0066046 14 BEND 7 2 1 113.3234976 0.0104004 15 TORSION 7 2 1 3 85.7142720 0.0268155 16 STRETCH 8 2 1.0808997 -0.0029422 17 BEND 8 2 1 115.1631070 0.0091278 18 TORSION 8 2 1 3 -43.7987781 -0.0080561 MAXIMUM GRADIENT = 0.0127454 RMS GRADIENT = 0.0061037 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0053400617 PREDICTED ENERGY CHANGE WAS -0.0041224073 RATIO= 1.295 NR STEP HAS LENGTH = 0.229998 RADIUS OF STEP TAKEN= 0.23000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00384133 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000694 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7709400098 0.0009220440 0.0047530008 C 6.0 0.7720885142 0.0021515148 -0.0002883321 H 1.0 -1.1792595621 0.8810030870 0.4899187985 H 1.0 -1.1425880353 -0.0240108705 -1.0133879966 H 1.0 -1.1473489961 -0.8855686823 0.5029390013 H 1.0 1.1275214132 -0.5911835412 -0.8344226214 H 1.0 1.1550857060 -0.4191364843 0.9233334009 H 1.0 1.1729144282 1.0023002293 -0.1215405605 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9159178 1.5430372 2 STRETCH 3 1 2.0498550 1.0847365 3 BEND 3 1 2 1.9576057 112.1625472 4 STRETCH 4 1 2.0487237 1.0841379 5 BEND 4 1 2 1.9174509 109.8618412 6 TORSION 4 1 2 3 2.0974621 120.1757275 7 STRETCH 5 1 2.0490582 1.0843149 8 BEND 5 1 2 1.9276101 110.4439224 9 TORSION 5 1 2 3 -2.1280151 -121.9262827 10 STRETCH 6 2 2.0476811 1.0835862 11 BEND 6 2 1 1.9071976 109.2743727 12 TORSION 6 2 1 3 -2.6924648 -154.2668683 13 STRETCH 7 2 2.0503725 1.0850104 14 BEND 7 2 1 1.9282573 110.4810075 15 TORSION 7 2 1 3 1.4959963 85.7142720 16 STRETCH 8 2 2.0489904 1.0842790 17 BEND 8 2 1 1.9506329 111.7630318 18 TORSION 8 2 1 3 -0.6218908 -35.6317191 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5430372 H 1 1.0847365 2 112.1625472 H 1 1.0841379 2 109.8618412 3 120.1757275 0 H 1 1.0843149 2 110.4439224 3 -121.9262827 0 H 2 1.0835862 1 109.2743727 3 -154.2668683 0 H 2 1.0850104 1 110.4810075 3 85.7142720 0 H 2 1.0842790 1 111.7630318 3 -35.6317191 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5430372 * 1.0847365 * 1.0841379 * 2 C 1.5430372 * 0.0000000 2.1955506 * 2.1663429 * 3 H 1.0847365 * 2.1955506 * 0.0000000 1.7550859 * 4 H 1.0841379 * 2.1663429 * 1.7550859 * 0.0000000 5 H 1.0843149 * 2.1738273 * 1.7669079 * 1.7440046 * 6 H 2.1584625 * 1.0835862 * 3.0401402 2.3467233 * 7 H 2.1748136 * 1.0850104 * 2.7069132 * 3.0308940 8 H 2.1902690 * 1.0842790 * 2.4333758 * 2.6851924 * H H H H 1 C 1.0843149 * 2.1584625 * 2.1748136 * 2.1902690 * 2 C 2.1738273 * 1.0835862 * 1.0850104 * 1.0842790 * 3 H 1.7669079 * 3.0401402 2.7069132 * 2.4333758 * 4 H 1.7440046 * 2.3467233 * 3.0308940 2.6851924 * 5 H 0.0000000 2.6552277 * 2.3865238 * 3.0557562 6 H 2.6552277 * 0.0000000 1.7663709 * 1.7462680 * 7 H 2.3865238 * 1.7663709 * 0.0000000 1.7642454 * 8 H 3.0557562 1.7462680 * 1.7642454 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.30% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08120869E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.21% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302473403 -78.302473403 0.025199515 0.010877987 0.000000000 1.000000000 2 1 0 -78.303993456 -0.001520053 0.011234222 0.003515515 0.000000000 1.000000000 3 2 0 -78.304159335 -0.000165879 0.000447137 0.000170017 0.000000000 1.000000000 4 3 0 -78.304159642 -0.000000307 0.000167014 0.000041189 0.000000000 1.000000000 5 4 0 -78.304159663 -0.000000021 0.000008980 0.000004138 0.000000000 1.000000000 6 5 0 -78.304159663 0.000000000 0.000001518 0.000000803 0.000000000 1.000000000 7 6 0 -78.304159663 0.000000000 0.000000369 0.000000147 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3041596632 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.12% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 801.67%, TOTAL = 95.37% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% NSERCH= 3 ENERGY= -78.3041597 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0021379 0.0012395 0.0046618 2 C 6.0 0.0050616 0.0002722 0.0010778 3 H 1.0 -0.0006381 0.0005465 -0.0028206 4 H 1.0 0.0016076 -0.0026854 0.0014503 5 H 1.0 0.0009242 -0.0000340 -0.0021934 6 H 1.0 -0.0032605 0.0036420 -0.0013171 7 H 1.0 -0.0023851 -0.0010941 0.0001331 8 H 1.0 0.0008284 -0.0018866 -0.0009919 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5430372 0.0002487 2 STRETCH 3 1 1.0847365 -0.0005780 3 BEND 3 1 2 112.1625472 0.0018736 4 STRETCH 4 1 1.0841379 -0.0018514 5 BEND 4 1 2 109.8618412 -0.0021166 6 TORSION 4 1 2 3 120.1757275 0.0052431 7 STRETCH 5 1 1.0843149 -0.0013007 8 BEND 5 1 2 110.4439224 -0.0010431 9 TORSION 5 1 2 3 -121.9262827 -0.0037008 10 STRETCH 6 2 1.0835862 -0.0020498 11 BEND 6 2 1 109.2743727 -0.0055894 12 TORSION 6 2 1 3 -154.2668683 0.0072263 13 STRETCH 7 2 1.0850104 -0.0003038 14 BEND 7 2 1 110.4810075 -0.0049906 15 TORSION 7 2 1 3 85.7142720 0.0018090 16 STRETCH 8 2 1.0842790 -0.0013231 17 BEND 8 2 1 111.7630318 0.0029137 18 TORSION 8 2 1 3 -35.6317191 -0.0022967 MAXIMUM GRADIENT = 0.0072263 RMS GRADIENT = 0.0031968 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0022776893 PREDICTED ENERGY CHANGE WAS -0.0025532135 RATIO= 0.892 GDIIS STEP HAS LENGTH = 0.041989 RADIUS OF STEP TAKEN= 0.04199 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00019357 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7712439613 -0.0007522691 0.0035609539 C 6.0 0.7711867093 0.0021114955 -0.0010359193 H 1.0 -1.1707743328 0.8820478545 0.4908925267 H 1.0 -1.1534731025 -0.0074031976 -1.0131614052 H 1.0 -1.1552622947 -0.8801321505 0.5111782053 H 1.0 1.1481206644 -0.6012014266 -0.8225756254 H 1.0 1.1697018555 -0.4172371111 0.9180978345 H 1.0 1.1623689006 1.0077420321 -0.1144966221 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9147895 1.5424402 2 STRETCH 3 1 2.0496801 1.0846440 3 BEND 3 1 2 1.9478441 111.6032466 4 STRETCH 4 1 2.0526529 1.0862172 5 BEND 4 1 2 1.9274173 110.4328752 6 TORSION 4 1 2 3 2.0796471 119.1550025 7 STRETCH 5 1 2.0514231 1.0855664 8 BEND 5 1 2 1.9354703 110.8942782 9 TORSION 5 1 2 3 -2.1156905 -121.2201381 10 STRETCH 6 2 2.0536317 1.0867351 11 BEND 6 2 1 1.9263079 110.3693136 12 TORSION 6 2 1 3 -2.7084376 -155.1820409 13 STRETCH 7 2 2.0523108 1.0860361 14 BEND 7 2 1 1.9430367 111.3277995 15 TORSION 7 2 1 3 1.4959963 85.7142720 16 STRETCH 8 2 2.0503220 1.0849837 17 BEND 8 2 1 1.9418228 111.2582534 18 TORSION 8 2 1 3 -0.6142932 -35.1964090 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5424402 H 1 1.0846440 2 111.6032466 H 1 1.0862172 2 110.4328752 3 119.1550025 0 H 1 1.0855664 2 110.8942782 3 -121.2201381 0 H 2 1.0867351 1 110.3693136 3 -155.1820409 0 H 2 1.0860361 1 111.3277995 3 85.7142720 0 H 2 1.0849837 1 111.2582534 3 -35.1964090 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5424402 * 1.0846440 * 1.0862172 * 2 C 1.5424402 * 0.0000000 2.1880343 * 2.1745813 * 3 H 1.0846440 * 2.1880343 * 0.0000000 1.7474555 * 4 H 1.0862172 * 2.1745813 * 1.7474555 * 0.0000000 5 H 1.0855664 * 2.1798906 * 1.7623650 * 1.7564937 * 6 H 2.1741668 * 1.0867351 * 3.0500002 2.3845866 * 7 H 2.1856596 * 1.0860361 * 2.7108070 * 3.0487486 8 H 2.1840002 * 1.0849837 * 2.4136803 * 2.6835131 * H H H H 1 C 1.0855664 * 2.1741668 * 2.1856596 * 2.1840002 * 2 C 2.1798906 * 1.0867351 * 1.0860361 * 1.0849837 * 3 H 1.7623650 * 3.0500002 2.7108070 * 2.4136803 * 4 H 1.7564937 * 2.3845866 * 3.0487486 2.6835131 * 5 H 0.0000000 2.6762426 * 2.4052679 * 3.0540059 6 H 2.6762426 * 0.0000000 1.7505007 * 1.7579186 * 7 H 2.4052679 * 1.7505007 * 0.0000000 1.7597928 * 8 H 3.0540059 1.7579186 * 1.7597928 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.22% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07880841E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.14% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304376780 -78.304376780 0.004185523 0.002128149 0.000000000 1.000000000 2 1 0 -78.304429277 -0.000052497 0.001936860 0.000752153 0.000000000 1.000000000 3 2 0 -78.304435064 -0.000005787 0.000082977 0.000043012 0.000000000 1.000000000 4 3 0 -78.304435085 -0.000000021 0.000032758 0.000009617 0.000000000 1.000000000 5 4 0 -78.304435087 -0.000000001 0.000001268 0.000000606 0.000000000 1.000000000 6 5 0 -78.304435087 0.000000000 0.000000334 0.000000109 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3044350867 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 291.80%, TOTAL = 95.32% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% NSERCH= 4 ENERGY= -78.3044351 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0004611 -0.0001321 0.0035209 2 C 6.0 -0.0000107 0.0031438 0.0009112 3 H 1.0 -0.0008597 0.0002194 -0.0035057 4 H 1.0 -0.0001422 -0.0000980 -0.0000270 5 H 1.0 0.0002978 0.0000347 0.0001564 6 H 1.0 0.0000666 -0.0003042 -0.0005746 7 H 1.0 0.0009900 -0.0022324 -0.0013081 8 H 1.0 0.0001193 -0.0006313 0.0008267 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5424402 0.0011655 2 STRETCH 3 1 1.0846440 -0.0010799 3 BEND 3 1 2 111.6032466 0.0027477 4 STRETCH 4 1 1.0862172 0.0000759 5 BEND 4 1 2 110.4328752 0.0002536 6 TORSION 4 1 2 3 119.1550025 0.0001876 7 STRETCH 5 1 1.0855664 -0.0000603 8 BEND 5 1 2 110.8942782 -0.0006059 9 TORSION 5 1 2 3 -121.2201381 0.0002939 10 STRETCH 6 2 1.0867351 0.0006263 11 BEND 6 2 1 110.3693136 -0.0003292 12 TORSION 6 2 1 3 -155.1820409 0.0001838 13 STRETCH 7 2 1.0860361 0.0001182 14 BEND 7 2 1 111.3277995 0.0020858 15 TORSION 7 2 1 3 85.7142720 0.0049216 16 STRETCH 8 2 1.0849837 -0.0006286 17 BEND 8 2 1 111.2582534 0.0007558 18 TORSION 8 2 1 3 -35.1964090 0.0014366 MAXIMUM GRADIENT = 0.0027477 RMS GRADIENT = 0.0010156 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002754235 PREDICTED ENERGY CHANGE WAS -0.0002753966 RATIO= 1.000 GDIIS STEP HAS LENGTH = 0.017695 RADIUS OF STEP TAKEN= 0.01770 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003461 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000009 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.17% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7705543455 -0.0018616605 0.0033056640 C 6.0 0.7702232366 0.0027899161 -0.0009332658 H 1.0 -1.1591582504 0.8852495466 0.4952263714 H 1.0 -1.1523813586 -0.0035835561 -1.0135228640 H 1.0 -1.1559430987 -0.8813055278 0.5098609039 H 1.0 1.1487684453 -0.6030775070 -0.8188548543 H 1.0 1.1641764050 -0.4182937924 0.9186544261 H 1.0 1.1584803145 1.0099583324 -0.1196116533 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9116719 1.5407904 2 STRETCH 3 1 2.0527378 1.0862621 3 BEND 3 1 2 1.9353385 110.8867268 4 STRETCH 4 1 2.0525376 1.0861561 5 BEND 4 1 2 1.9272639 110.4240862 6 TORSION 4 1 2 3 2.0761870 118.9567515 7 STRETCH 5 1 2.0515014 1.0856078 8 BEND 5 1 2 1.9376975 111.0218862 9 TORSION 5 1 2 3 -2.1145190 -121.1530120 10 STRETCH 6 2 2.0522178 1.0859869 11 BEND 6 2 1 1.9272547 110.4235593 12 TORSION 6 2 1 3 -2.7146844 -155.5399580 13 STRETCH 7 2 2.0511601 1.0854272 14 BEND 7 2 1 1.9384668 111.0659668 15 TORSION 7 2 1 3 1.4959963 85.7142720 16 STRETCH 8 2 2.0520863 1.0859173 17 BEND 8 2 1 1.9397461 111.1392642 18 TORSION 8 2 1 3 -0.6212043 -35.5923838 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5407904 H 1 1.0862621 2 110.8867268 H 1 1.0861561 2 110.4240862 3 118.9567515 0 H 1 1.0856078 2 111.0218862 3 -121.1530120 0 H 2 1.0859869 1 110.4235593 3 -155.5399580 0 H 2 1.0854272 1 111.0659668 3 85.7142720 0 H 2 1.0859173 1 111.1392642 3 -35.5923838 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5407904 * 1.0862621 * 1.0861561 * 2 C 1.5407904 * 0.0000000 2.1788580 * 2.1729673 * 3 H 1.0862621 * 2.1788580 * 0.0000000 1.7511124 * 4 H 1.0861561 * 2.1729673 * 1.7511124 * 0.0000000 5 H 1.0856078 * 2.1800578 * 1.7666186 * 1.7581543 * 6 H 2.1728342 * 1.0859869 * 3.0444133 2.3859126 * 7 H 2.1804729 * 1.0854272 * 2.6974804 * 3.0449521 8 H 2.1817569 * 1.0859173 * 2.4010470 * 2.6770181 * H H H H 1 C 1.0856078 * 2.1728342 * 2.1804729 * 2.1817569 * 2 C 2.1800578 * 1.0859869 * 1.0854272 * 1.0859173 * 3 H 1.7666186 * 3.0444133 2.6974804 * 2.4010470 * 4 H 1.7581543 * 2.3859126 * 3.0449521 2.6770181 * 5 H 0.0000000 2.6748069 * 2.4009262 * 3.0544509 6 H 2.6748069 * 0.0000000 1.7473754 * 1.7581012 * 7 H 2.4009262 * 1.7473754 * 0.0000000 1.7657670 * 8 H 3.0544509 1.7581012 * 1.7657670 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07964911E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 289.93%, TOTAL = 95.34% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304453186 -78.304453186 0.002029260 0.000692129 0.000000000 1.000000000 2 1 0 -78.304462145 -0.000008959 0.000946703 0.000225273 0.000000000 1.000000000 3 2 0 -78.304463144 -0.000000999 0.000025934 0.000012568 0.000000000 1.000000000 4 3 0 -78.304463147 -0.000000003 0.000008316 0.000002840 0.000000000 1.000000000 5 4 0 -78.304463147 0.000000000 0.000000672 0.000000530 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3044631471 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.22% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.18%, TOTAL = 95.36% NSERCH= 5 ENERGY= -78.3044631 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001661 -0.0026560 0.0027456 2 C 6.0 -0.0004969 0.0037617 0.0016330 3 H 1.0 0.0001912 0.0020296 -0.0026049 4 H 1.0 0.0002654 -0.0001911 -0.0001823 5 H 1.0 0.0003695 -0.0002156 0.0001319 6 H 1.0 -0.0001743 -0.0000893 0.0001914 7 H 1.0 0.0000527 -0.0030996 -0.0019034 8 H 1.0 -0.0000416 0.0004602 -0.0000113 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5407904 -0.0006566 2 STRETCH 3 1 1.0862621 0.0004095 3 BEND 3 1 2 110.8867268 -0.0007701 4 STRETCH 4 1 1.0861561 0.0000777 5 BEND 4 1 2 110.4240862 -0.0006405 6 TORSION 4 1 2 3 118.9567515 0.0003688 7 STRETCH 5 1 1.0856078 0.0001050 8 BEND 5 1 2 111.0218862 -0.0008927 9 TORSION 5 1 2 3 -121.1530120 0.0000136 10 STRETCH 6 2 1.0859869 -0.0001551 11 BEND 6 2 1 110.4235593 -0.0002649 12 TORSION 6 2 1 3 -155.5399580 -0.0003561 13 STRETCH 7 2 1.0854272 -0.0003909 14 BEND 7 2 1 111.0659668 0.0004157 15 TORSION 7 2 1 3 85.7142720 0.0069117 16 STRETCH 8 2 1.0859173 0.0004132 17 BEND 8 2 1 111.1392642 -0.0004162 18 TORSION 8 2 1 3 -35.5923838 0.0000805 MAXIMUM GRADIENT = 0.0008927 RMS GRADIENT = 0.0004378 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000280605 PREDICTED ENERGY CHANGE WAS -0.0000329690 RATIO= 0.851 GDIIS STEP HAS LENGTH = 0.005746 RADIUS OF STEP TAKEN= 0.00575 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000327 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7706537456 -0.0020771629 0.0034283607 C 6.0 0.7707749458 0.0028760585 -0.0011085985 H 1.0 -1.1608784818 0.8843595272 0.4945808282 H 1.0 -1.1548834748 -0.0026861477 -1.0123688332 H 1.0 -1.1591854738 -0.8801416602 0.5096936749 H 1.0 1.1507654771 -0.6021766623 -0.8189865531 H 1.0 1.1630590580 -0.4182023763 0.9196412600 H 1.0 1.1596797860 1.0093350837 -0.1201813196 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9129057 1.5414433 2 STRETCH 3 1 2.0521382 1.0859448 3 BEND 3 1 2 1.9369707 110.9802434 4 STRETCH 4 1 2.0523129 1.0860372 5 BEND 4 1 2 1.9294737 110.5506985 6 TORSION 4 1 2 3 2.0745649 118.8638142 7 STRETCH 5 1 2.0512529 1.0854763 8 BEND 5 1 2 1.9411073 111.2172570 9 TORSION 5 1 2 3 -2.1145652 -121.1556613 10 STRETCH 6 2 2.0522512 1.0860046 11 BEND 6 2 1 1.9287099 110.5069351 12 TORSION 6 2 1 3 -2.7137259 -155.4850431 13 STRETCH 7 2 2.0518755 1.0858058 14 BEND 7 2 1 1.9364270 110.9490969 15 TORSION 7 2 1 3 1.4959963 85.7142720 16 STRETCH 8 2 2.0513628 1.0855345 17 BEND 8 2 1 1.9407368 111.1960262 18 TORSION 8 2 1 3 -0.6211577 -35.5897157 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5414433 H 1 1.0859448 2 110.9802434 H 1 1.0860372 2 110.5506985 3 118.8638142 0 H 1 1.0854763 2 111.2172570 3 -121.1556613 0 H 2 1.0860046 1 110.5069351 3 -155.4850431 0 H 2 1.0858058 1 110.9490969 3 85.7142720 0 H 2 1.0855345 1 111.1960262 3 -35.5897157 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5414433 * 1.0859448 * 1.0860372 * 2 C 1.5414433 * 0.0000000 2.1803683 * 2.1750491 * 3 H 1.0859448 * 2.1803683 * 0.0000000 1.7486518 * 4 H 1.0860372 * 2.1750491 * 1.7486518 * 0.0000000 5 H 1.0854763 * 2.1829765 * 1.7645667 * 1.7568782 * 6 H 2.1744741 * 1.0860046 * 3.0461364 2.3901470 * 7 H 2.1798742 * 1.0858058 * 2.6977823 * 3.0460096 8 H 2.1827555 * 1.0855345 * 2.4038598 * 2.6790649 * H H H H 1 C 1.0854763 * 2.1744741 * 2.1798742 * 2.1827555 * 2 C 2.1829765 * 1.0860046 * 1.0858058 * 1.0855345 * 3 H 1.7645667 * 3.0461364 2.6977823 * 2.4038598 * 4 H 1.7568782 * 2.3901470 * 3.0460096 2.6790649 * 5 H 0.0000000 2.6792777 * 2.4029700 * 3.0567959 6 H 2.6792777 * 0.0000000 1.7483776 * 1.7565245 * 7 H 2.4029700 * 1.7483776 * 0.0000000 1.7660990 * 8 H 3.0567959 1.7565245 * 1.7660990 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07928815E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304466175 -78.304466175 0.000490083 0.000230125 0.000000000 1.000000000 2 1 0 -78.304466700 -0.000000525 0.000157214 0.000052810 0.000000000 1.000000000 3 2 0 -78.304466742 -0.000000042 0.000009613 0.000006064 0.000000000 1.000000000 4 3 0 -78.304466742 0.000000000 0.000003535 0.000001494 0.000000000 1.000000000 5 4 0 -78.304466742 0.000000000 0.000000351 0.000000243 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3044667421 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.17% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 603.18%, TOTAL = 95.40% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.30% NSERCH= 6 ENERGY= -78.3044667 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002193 -0.0029239 0.0031262 2 C 6.0 0.0001095 0.0042894 0.0011935 3 H 1.0 -0.0001328 0.0016091 -0.0029022 4 H 1.0 -0.0000925 -0.0000366 0.0001357 5 H 1.0 -0.0001399 0.0001123 0.0000224 6 H 1.0 0.0000431 0.0001552 0.0001032 7 H 1.0 -0.0000566 -0.0032147 -0.0014970 8 H 1.0 0.0000500 0.0000092 -0.0001818 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5414433 0.0001510 2 STRETCH 3 1 1.0859448 0.0000486 3 BEND 3 1 2 110.9802434 0.0002235 4 STRETCH 4 1 1.0860372 -0.0000942 5 BEND 4 1 2 110.5506985 0.0002764 6 TORSION 4 1 2 3 118.8638142 0.0000695 7 STRETCH 5 1 1.0854763 -0.0000304 8 BEND 5 1 2 111.2172570 0.0003313 9 TORSION 5 1 2 3 -121.1556613 0.0001440 10 STRETCH 6 2 1.0860046 -0.0001491 11 BEND 6 2 1 110.5069351 0.0002094 12 TORSION 6 2 1 3 -155.4850431 0.0001210 13 STRETCH 7 2 1.0858058 -0.0000432 14 BEND 7 2 1 110.9490969 -0.0001035 15 TORSION 7 2 1 3 85.7142720 0.0067950 16 STRETCH 8 2 1.0855345 0.0000464 17 BEND 8 2 1 111.1960262 0.0000744 18 TORSION 8 2 1 3 -35.5897157 -0.0003431 MAXIMUM GRADIENT = 0.0003431 RMS GRADIENT = 0.0001692 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000035950 PREDICTED ENERGY CHANGE WAS -0.0000050125 RATIO= 0.717 GDIIS STEP HAS LENGTH = 0.002189 RADIUS OF STEP TAKEN= 0.00219 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000036 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7706618737 -0.0020331185 0.0034664682 C 6.0 0.7706894593 0.0028390684 -0.0011791424 H 1.0 -1.1603959312 0.8846545303 0.4942675250 H 1.0 -1.1542590967 -0.0028814311 -1.0126905690 H 1.0 -1.1584044734 -0.8804185288 0.5098536425 H 1.0 1.1502813251 -0.6024946717 -0.8193076707 H 1.0 1.1631728095 -0.4178922177 0.9198010739 H 1.0 1.1592769098 1.0094360882 -0.1191587292 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9127597 1.5413660 2 STRETCH 3 1 2.0518922 1.0858146 3 BEND 3 1 2 1.9366109 110.9596303 4 STRETCH 4 1 2.0525268 1.0861504 5 BEND 4 1 2 1.9287419 110.5087694 6 TORSION 4 1 2 3 2.0743870 118.8536206 7 STRETCH 5 1 2.0513177 1.0855106 8 BEND 5 1 2 1.9403066 111.1713771 9 TORSION 5 1 2 3 -2.1150872 -121.1855724 10 STRETCH 6 2 2.0526403 1.0862105 11 BEND 6 2 1 1.9283349 110.4854540 12 TORSION 6 2 1 3 -2.7133642 -155.4643185 13 STRETCH 7 2 2.0521265 1.0859386 14 BEND 7 2 1 1.9365347 110.9552650 15 TORSION 7 2 1 3 1.4959963 85.7142720 16 STRETCH 8 2 2.0511643 1.0854294 17 BEND 8 2 1 1.9404141 111.1775358 18 TORSION 8 2 1 3 -0.6196054 -35.5007745 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5413660 H 1 1.0858146 2 110.9596303 H 1 1.0861504 2 110.5087694 3 118.8536206 0 H 1 1.0855106 2 111.1713771 3 -121.1855724 0 H 2 1.0862105 1 110.4854540 3 -155.4643185 0 H 2 1.0859386 1 110.9552650 3 85.7142720 0 H 2 1.0854294 1 111.1775358 3 -35.5007745 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5413660 * 1.0858146 * 1.0861504 * 2 C 1.5413660 * 0.0000000 2.1799442 * 2.1745379 * 3 H 1.0858146 * 2.1799442 * 0.0000000 1.7489084 * 4 H 1.0861504 * 2.1745379 * 1.7489084 * 0.0000000 5 H 1.0855106 * 2.1823615 * 1.7651430 * 1.7573359 * 6 H 2.1742893 * 1.0862105 * 3.0457055 2.3891085 * 7 H 2.1799827 * 1.0859386 * 2.6975319 * 3.0458576 8 H 2.1823773 * 1.0854294 * 2.4026536 * 2.6787375 * H H H H 1 C 1.0855106 * 2.1742893 * 2.1799827 * 2.1823773 * 2 C 2.1823615 * 1.0862105 * 1.0859386 * 1.0854294 * 3 H 1.7651430 * 3.0457055 2.6975319 * 2.4026536 * 4 H 1.7573359 * 2.3891085 * 3.0458576 2.6787375 * 5 H 0.0000000 2.6784215 * 2.4024380 * 3.0559539 6 H 2.6784215 * 0.0000000 1.7489264 * 1.7574442 * 7 H 2.4024380 * 1.7489264 * 0.0000000 1.7654231 * 8 H 3.0559539 1.7574442 * 1.7654231 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.27% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07933417E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.18% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304467320 -78.304467320 0.000122803 0.000069075 0.000000000 1.000000000 2 1 0 -78.304467371 -0.000000051 0.000043076 0.000014894 0.000000000 1.000000000 3 2 0 -78.304467375 -0.000000004 0.000002292 0.000001357 0.000000000 1.000000000 4 3 0 -78.304467375 0.000000000 0.000000668 0.000000376 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3044673749 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 474.24%, TOTAL = 95.40% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.27% NSERCH= 7 ENERGY= -78.3044674 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000321 -0.0027553 0.0033000 2 C 6.0 0.0000102 0.0044076 0.0010273 3 H 1.0 0.0000062 0.0015859 -0.0029722 4 H 1.0 -0.0000211 -0.0000296 -0.0000112 5 H 1.0 -0.0000028 0.0000079 0.0000443 6 H 1.0 -0.0000027 -0.0000444 -0.0000568 7 H 1.0 0.0000164 -0.0031347 -0.0013610 8 H 1.0 -0.0000382 -0.0000375 0.0000295 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5413660 -0.0000095 2 STRETCH 3 1 1.0858146 -0.0000506 3 BEND 3 1 2 110.9596303 -0.0000045 4 STRETCH 4 1 1.0861504 0.0000180 5 BEND 4 1 2 110.5087694 0.0000325 6 TORSION 4 1 2 3 118.8536206 0.0000567 7 STRETCH 5 1 1.0855106 0.0000153 8 BEND 5 1 2 111.1713771 -0.0000056 9 TORSION 5 1 2 3 -121.1855724 0.0000809 10 STRETCH 6 2 1.0862105 0.0000665 11 BEND 6 2 1 110.4854540 -0.0000570 12 TORSION 6 2 1 3 -155.4643185 -0.0000035 13 STRETCH 7 2 1.0859386 0.0000662 14 BEND 7 2 1 110.9552650 -0.0000287 15 TORSION 7 2 1 3 85.7142720 0.0065478 16 STRETCH 8 2 1.0854294 -0.0000517 17 BEND 8 2 1 111.1775358 -0.0000434 18 TORSION 8 2 1 3 -35.5007745 0.0000476 MAXIMUM GRADIENT = 0.0000809 RMS GRADIENT = 0.0000433 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006328 PREDICTED ENERGY CHANGE WAS -0.0000006762 RATIO= 0.936 GDIIS STEP HAS LENGTH = 0.000561 RADIUS OF STEP TAKEN= 0.00056 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.25% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7706844911 -0.0020422466 0.0034921318 C 6.0 0.7706704832 0.0028359352 -0.0011763157 H 1.0 -1.1604204331 0.8847223766 0.4942799372 H 1.0 -1.1541243209 -0.0027373279 -1.0127074329 H 1.0 -1.1583820825 -0.8805471110 0.5096671348 H 1.0 1.1503847105 -0.6024912943 -0.8191608017 H 1.0 1.1632608302 -0.4177950962 0.9197138524 H 1.0 1.1594480854 1.0093982154 -0.1193666474 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9127667 1.5413698 2 STRETCH 3 1 2.0520009 1.0858721 3 BEND 3 1 2 1.9365959 110.9587726 4 STRETCH 4 1 2.0524967 1.0861345 5 BEND 4 1 2 1.9285772 110.4993356 6 TORSION 4 1 2 3 2.0741817 118.8418548 7 STRETCH 5 1 2.0512830 1.0854922 8 BEND 5 1 2 1.9402791 111.1698062 9 TORSION 5 1 2 3 -2.1153857 -121.2026749 10 STRETCH 6 2 2.0525093 1.0861411 11 BEND 6 2 1 1.9284882 110.4942367 12 TORSION 6 2 1 3 -2.7133947 -155.4660632 13 STRETCH 7 2 2.0519818 1.0858620 14 BEND 7 2 1 1.9366527 110.9620263 15 TORSION 7 2 1 3 1.4959963 85.7142720 16 STRETCH 8 2 2.0512754 1.0854882 17 BEND 8 2 1 1.9405870 111.1874461 18 TORSION 8 2 1 3 -0.6197564 -35.5094250 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5413698 H 1 1.0858721 2 110.9587726 H 1 1.0861345 2 110.4993356 3 118.8418548 0 H 1 1.0854922 2 111.1698062 3 -121.2026749 0 H 2 1.0861411 1 110.4942367 3 -155.4660632 0 H 2 1.0858620 1 110.9620263 3 85.7142720 0 H 2 1.0854882 1 111.1874461 3 -35.5094250 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5413698 * 1.0858721 * 1.0861345 * 2 C 1.5413698 * 0.0000000 2.1799800 * 2.1744106 * 3 H 1.0858721 * 2.1799800 * 0.0000000 1.7488955 * 4 H 1.0861345 * 2.1744106 * 1.7488955 * 0.0000000 5 H 1.0854922 * 2.1823314 * 1.7653377 * 1.7573254 * 6 H 2.1743513 * 1.0861411 * 3.0457760 2.3891268 * 7 H 2.1800131 * 1.0858620 * 2.6975990 * 3.0457838 8 H 2.1825485 * 1.0854882 * 2.4028933 * 2.6786365 * H H H H 1 C 1.0854922 * 2.1743513 * 2.1800131 * 2.1825485 * 2 C 2.1823314 * 1.0861411 * 1.0858620 * 1.0854882 * 3 H 1.7653377 * 3.0457760 2.6975990 * 2.4028933 * 4 H 1.7573254 * 2.3891268 * 3.0457838 2.6786365 * 5 H 0.0000000 2.6783396 * 2.4025619 * 3.0561272 6 H 2.6783396 * 0.0000000 1.7487034 * 1.7572654 * 7 H 2.4025619 * 1.7487034 * 0.0000000 1.7653848 * 8 H 3.0561272 1.7572654 * 1.7653848 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07933904E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9092 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 306.36%, TOTAL = 95.42% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304467421 -78.304467421 0.000055985 0.000025377 0.000000000 1.000000000 2 1 0 -78.304467429 -0.000000008 0.000025140 0.000008500 0.000000000 1.000000000 3 2 0 -78.304467430 -0.000000001 0.000001170 0.000000867 0.000000000 1.000000000 4 3 0 -78.304467430 0.000000000 0.000000291 0.000000132 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3044674299 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% NSERCH= 8 ENERGY= -78.3044674 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000075 -0.0028235 0.0033246 2 C 6.0 -0.0000283 0.0043070 0.0010487 3 H 1.0 -0.0000050 0.0016464 -0.0029696 4 H 1.0 -0.0000022 -0.0000219 0.0000009 5 H 1.0 0.0000139 0.0000041 0.0000219 6 H 1.0 0.0000094 0.0000062 0.0000015 7 H 1.0 0.0000088 -0.0031155 -0.0014335 8 H 1.0 0.0000109 -0.0000029 0.0000053 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5413698 0.0000057 2 STRETCH 3 1 1.0858721 0.0000042 3 BEND 3 1 2 110.9587726 -0.0000234 4 STRETCH 4 1 1.0861345 0.0000000 5 BEND 4 1 2 110.4993356 0.0000050 6 TORSION 4 1 2 3 118.8418548 0.0000421 7 STRETCH 5 1 1.0854922 0.0000019 8 BEND 5 1 2 111.1698062 -0.0000321 9 TORSION 5 1 2 3 -121.2026749 0.0000403 10 STRETCH 6 2 1.0861411 -0.0000013 11 BEND 6 2 1 110.4942367 0.0000217 12 TORSION 6 2 1 3 -155.4660632 0.0000078 13 STRETCH 7 2 1.0858620 -0.0000056 14 BEND 7 2 1 110.9620263 0.0000116 15 TORSION 7 2 1 3 85.7142720 0.0065715 16 STRETCH 8 2 1.0854882 0.0000006 17 BEND 8 2 1 111.1874461 0.0000234 18 TORSION 8 2 1 3 -35.5094250 0.0000095 MAXIMUM GRADIENT = 0.0000421 RMS GRADIENT = 0.0000188 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7706844911 -0.0020422466 0.0034921318 C 6.0 0.7706704832 0.0028359352 -0.0011763157 H 1.0 -1.1604204331 0.8847223766 0.4942799372 H 1.0 -1.1541243209 -0.0027373279 -1.0127074329 H 1.0 -1.1583820825 -0.8805471110 0.5096671348 H 1.0 1.1503847105 -0.6024912943 -0.8191608017 H 1.0 1.1632608302 -0.4177950962 0.9197138524 H 1.0 1.1594480854 1.0093982154 -0.1193666474 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9127667 1.5413698 2 STRETCH 3 1 2.0520009 1.0858721 3 BEND 3 1 2 1.9365959 110.9587726 4 STRETCH 4 1 2.0524967 1.0861345 5 BEND 4 1 2 1.9285772 110.4993356 6 TORSION 4 1 2 3 2.0741817 118.8418548 7 STRETCH 5 1 2.0512830 1.0854922 8 BEND 5 1 2 1.9402791 111.1698062 9 TORSION 5 1 2 3 -2.1153857 -121.2026749 10 STRETCH 6 2 2.0525093 1.0861411 11 BEND 6 2 1 1.9284882 110.4942367 12 TORSION 6 2 1 3 -2.7133947 -155.4660632 13 STRETCH 7 2 2.0519818 1.0858620 14 BEND 7 2 1 1.9366527 110.9620263 15 TORSION 7 2 1 3 1.4959963 85.7142720 16 STRETCH 8 2 2.0512754 1.0854882 17 BEND 8 2 1 1.9405870 111.1874461 18 TORSION 8 2 1 3 -0.6197564 -35.5094250 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5413698 H 1 1.0858721 2 110.9587726 H 1 1.0861345 2 110.4993356 3 118.8418548 0 H 1 1.0854922 2 111.1698062 3 -121.2026749 0 H 2 1.0861411 1 110.4942367 3 -155.4660632 0 H 2 1.0858620 1 110.9620263 3 85.7142720 0 H 2 1.0854882 1 111.1874461 3 -35.5094250 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5413698 * 1.0858721 * 1.0861345 * 2 C 1.5413698 * 0.0000000 2.1799800 * 2.1744106 * 3 H 1.0858721 * 2.1799800 * 0.0000000 1.7488955 * 4 H 1.0861345 * 2.1744106 * 1.7488955 * 0.0000000 5 H 1.0854922 * 2.1823314 * 1.7653377 * 1.7573254 * 6 H 2.1743513 * 1.0861411 * 3.0457760 2.3891268 * 7 H 2.1800131 * 1.0858620 * 2.6975990 * 3.0457838 8 H 2.1825485 * 1.0854882 * 2.4028933 * 2.6786365 * H H H H 1 C 1.0854922 * 2.1743513 * 2.1800131 * 2.1825485 * 2 C 2.1823314 * 1.0861411 * 1.0858620 * 1.0854882 * 3 H 1.7653377 * 3.0457760 2.6975990 * 2.4028933 * 4 H 1.7573254 * 2.3891268 * 3.0457838 2.6786365 * 5 H 0.0000000 2.6783396 * 2.4025619 * 3.0561272 6 H 2.6783396 * 0.0000000 1.7487034 * 1.7572654 * 7 H 2.4025619 * 1.7487034 * 0.0000000 1.7653848 * 8 H 3.0561272 1.7572654 * 1.7653848 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2277416807 ELECTRONIC ENERGY = -120.5322091107 TOTAL ENERGY = -78.3044674299 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0350 -11.0347 -0.9798 -0.8127 -0.5731 A A A A A 1 C 1 S -0.711201 -0.691491 0.165449 0.145591 0.000602 2 C 1 S -0.031015 -0.022322 -0.454841 -0.437313 -0.002031 3 C 1 X -0.002568 0.003359 -0.057325 0.148131 -0.000176 4 C 1 Y -0.000037 -0.000017 -0.000550 -0.000621 0.380119 5 C 1 Z 0.000067 0.000048 0.001370 0.001090 -0.123847 6 C 2 S 0.690764 -0.711906 0.165448 -0.145591 -0.000618 7 C 2 S 0.030352 -0.023215 -0.454835 0.437311 0.002090 8 C 2 X -0.002664 -0.003284 0.057319 0.148158 -0.000097 9 C 2 Y -0.000066 0.000049 0.001220 -0.001354 0.378945 10 C 2 Z -0.000022 0.000041 0.000571 -0.001049 -0.127524 11 H 3 S 0.005092 0.004837 -0.111890 -0.169182 0.211585 12 H 4 S 0.005100 0.004843 -0.112273 -0.168821 0.094258 13 H 5 S 0.005092 0.004830 -0.111974 -0.168897 -0.305894 14 H 6 S -0.004957 0.004990 -0.112275 0.168822 -0.093799 15 H 7 S -0.004950 0.004984 -0.111893 0.169188 -0.211941 16 H 8 S -0.004949 0.004976 -0.111962 0.168911 0.305834 6 7 8 9 10 -0.5699 -0.4714 -0.4618 -0.4575 0.6443 A A A A A 1 C 1 S 0.000665 -0.021958 -0.001217 0.000232 0.001887 2 C 1 S -0.002483 0.092921 0.005050 -0.000735 -0.012288 3 C 1 X 0.001023 0.540023 0.019062 0.001308 0.008615 4 C 1 Y -0.125025 0.014239 -0.387473 -0.123601 -0.167654 5 C 1 Z -0.381071 -0.002849 0.124136 -0.389125 -0.696758 6 C 2 S 0.000674 -0.021975 -0.001219 -0.000272 0.002056 7 C 2 S -0.002512 0.092987 0.005054 0.000902 -0.013273 8 C 2 X -0.002564 -0.540007 -0.019028 0.002140 -0.010202 9 C 2 Y -0.127088 -0.012557 0.385050 0.132828 -0.279521 10 C 2 Z -0.380232 0.007622 -0.131300 0.386242 -0.660189 11 H 3 S -0.232125 -0.134954 -0.265830 -0.288544 0.505945 12 H 4 S 0.299282 -0.139556 -0.124198 0.371881 -0.684408 13 H 5 S -0.067462 -0.157077 0.374692 -0.082366 0.196851 14 H 6 S 0.299308 -0.139059 -0.123918 -0.372285 -0.684393 15 H 7 S -0.231705 -0.135337 -0.266047 0.288246 0.506901 16 H 8 S -0.067892 -0.157163 0.374592 0.082469 0.196012 11 12 13 14 15 0.6495 0.6843 0.7366 0.7836 0.7946 A A A A A 1 C 1 S 0.006323 0.098280 -0.149610 -0.172841 0.041366 2 C 1 S -0.037191 -0.565042 0.969081 1.103126 -0.264090 3 C 1 X -0.034642 -0.978607 -0.441734 -0.211172 0.030194 4 C 1 Y 0.701125 -0.033044 -0.020459 0.061057 0.206676 5 C 1 Z -0.167700 -0.006750 -0.008283 0.177729 0.803319 6 C 2 S -0.006346 -0.098439 -0.149361 0.172940 -0.041419 7 C 2 S 0.037342 0.566053 0.967557 -1.103782 0.264427 8 C 2 X -0.034680 -0.978083 0.442635 -0.212256 0.027169 9 C 2 Y 0.663326 -0.021278 0.010855 -0.058661 -0.312305 10 C 2 Z -0.281839 0.027562 -0.020306 -0.177159 -0.768265 11 H 3 S -0.505085 -0.031737 -0.503613 -0.645612 -0.339200 12 H 4 S -0.173320 -0.062729 -0.526090 -0.381709 0.780817 13 H 5 S 0.692866 -0.082476 -0.535729 -0.566601 -0.075379 14 H 6 S 0.174152 0.061328 -0.525599 0.381824 -0.780727 15 H 7 S 0.504207 0.032123 -0.503359 0.644323 0.338910 16 H 8 S -0.693018 0.081889 -0.535370 0.568820 0.074998 16 0.8025 A 1 C 1 S -0.003172 2 C 1 S 0.020648 3 C 1 X -0.011211 4 C 1 Y 0.827362 5 C 1 Z -0.218509 6 C 2 S -0.003722 7 C 2 S 0.024162 8 C 2 X 0.011450 9 C 2 Y -0.794815 10 C 2 Z 0.317749 11 H 3 S -0.517964 12 H 4 S -0.172437 13 H 5 S 0.654694 14 H 6 S -0.173685 15 H 7 S -0.519927 16 H 8 S 0.653284 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.2724935350 TWO ELECTRON ENERGY = 67.7402844243 NUCLEAR REPULSION ENERGY = 42.2277416807 ------------------ TOTAL ENERGY = -78.3044674299 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7402844243 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.9468488516 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2277416807 ------------------ TOTAL POTENTIAL ENERGY = -155.9788227465 TOTAL KINETIC ENERGY = 77.6743553166 VIRIAL RATIO (V/T) = 2.0081122284 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.030565 0.972410 0.720475 0.577669 0.558722 2 0.972198 1.030777 0.720460 0.577706 0.558836 3 -0.000475 -0.000517 0.092917 0.141189 0.134692 4 -0.000475 -0.000518 0.093738 0.140607 0.026450 5 -0.000475 -0.000516 0.092883 0.140494 0.280034 6 -0.000446 -0.000547 0.093745 0.140614 0.026194 7 -0.000446 -0.000546 0.092922 0.141200 0.135147 8 -0.000447 -0.000545 0.092860 0.140522 0.279925 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.560239 0.835683 0.459980 0.459913 2 0.559869 0.835654 0.459860 0.460301 3 0.159752 0.048256 0.168517 0.197166 4 0.266721 0.051494 0.037186 0.326697 5 0.013656 0.064590 0.334410 0.015859 6 0.266767 0.051144 0.037020 0.327425 7 0.159167 0.048520 0.168791 0.196744 8 0.013829 0.064660 0.334237 0.015896 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18175 1.01128 3 C 1 X 0.96349 0.99964 4 C 1 Y 1.01842 1.04327 5 C 1 Z 1.01998 1.04517 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18175 1.01128 8 C 2 X 0.96350 0.99963 9 C 2 Y 1.01847 1.04336 10 C 2 Z 1.01993 1.04510 11 H 3 S 0.94150 0.97181 12 H 4 S 0.94190 0.97215 13 H 5 S 0.94093 0.97135 14 H 6 S 0.94192 0.97216 15 H 7 S 0.94150 0.97182 16 H 8 S 0.94094 0.97135 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7204843 2 0.3610085 4.7205070 3 0.3849493 -0.0203056 0.6239549 4 0.3846281 -0.0205168 -0.0226602 0.6256129 5 0.3855535 -0.0201551 -0.0216589 -0.0221322 0.6221743 6 -0.0205194 0.3846148 0.0017833 -0.0047183 -0.0000961 7 -0.0203036 0.3849516 -0.0000913 0.0017831 -0.0044787 8 -0.0201456 0.3855570 -0.0044750 -0.0000956 0.0017275 6 7 8 6 0.6256572 7 -0.0226700 0.6239662 8 -0.0221353 -0.0216576 0.6221603 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.175655 -0.175655 6.084676 -0.084676 2 C 6.175662 -0.175662 6.084683 -0.084683 3 H 0.941497 0.058503 0.971813 0.028187 4 H 0.941901 0.058099 0.972150 0.027850 5 H 0.940934 0.059066 0.971349 0.028651 6 H 0.941916 0.058084 0.972161 0.027839 7 H 0.941500 0.058500 0.971817 0.028183 8 H 0.940936 0.059064 0.971351 0.028649 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.541 1.007 1 3 1.086 0.985 1 4 1.086 0.985 1 5 1.085 0.984 2 6 1.086 0.985 2 7 1.086 0.985 2 8 1.085 0.984 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000023 -0.002056 -0.005938 0.006284 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 627.09%, TOTAL = 95.46% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3044674299 -7.466285388E-06-2.823452711E-03 3.324640060E-03-2.833261073E-05 4.307049836E-03 1.048734063E-03-5.028347985E-06 1.646433059E-03-2.969572881E-03-2.218513649E-06 -2.188090442E-05 8.954339353E-07 1.394943016E-05 4.114395003E-06 2.191801653E-05 9.437920560E-06 6.233580768E-06 1.529161771E-06 8.807378199E-06-3.115549401E-03 -1.433451924E-03 1.085102777E-05-2.947854769E-06 5.308070366E-06 -2.342569930E-05-2.055999591E-03-5.938048285E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 25.70752 COORD 2= 0.00000 HAS ENERGY VALUE -78.3044674299 C -0.7706844911 -0.0020422466 0.0034921318 C 0.7706704832 0.0028359352 -0.0011763157 H -1.1604204331 0.8847223766 0.4942799372 H -1.1541243209 -0.0027373279 -1.0127074329 H -1.1583820825 -0.8805471110 0.5096671348 H 1.1503847105 -0.6024912943 -0.8191608017 H 1.1632608302 -0.4177950962 0.9197138524 H 1.1594480854 1.0093982154 -0.1193666474 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.03648023 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00070045 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000137 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.5494247 88.7754960 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7660154224 -0.0007022952 -0.0004535820 C 6.0 0.7651929334 0.0330231516 0.0130220099 H 1.0 -1.1888169938 0.8222094407 0.6207657770 H 1.0 -1.1587072302 0.1158448643 -1.0368563492 H 1.0 -1.1476752146 -0.9663665852 0.4040541333 H 1.0 1.1879973817 -0.7901678994 -0.6078252159 H 1.0 1.1701425677 -0.5650460974 0.8616973066 H 1.0 1.1468527256 0.9986874416 -0.3914857054 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.5494247 88.7754960 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 88.7754960 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04843680E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9097 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.260090696 -78.260090696 0.053830337 0.028445082 0.000000000 1.000000000 2 1 0 -78.268261089 -0.008170393 0.030517519 0.009929668 0.000000000 1.000000000 3 2 0 -78.269362777 -0.001101688 0.001308989 0.000714009 0.000000000 1.000000000 4 3 0 -78.269369675 -0.000006898 0.000541264 0.000248467 0.000000000 1.000000000 5 4 0 -78.269370390 -0.000000715 0.000052780 0.000027623 0.000000000 1.000000000 6 5 0 -78.269370404 -0.000000013 0.000021853 0.000008057 0.000000000 1.000000000 7 6 0 -78.269370405 -0.000000001 0.000002134 0.000001061 0.000000000 1.000000000 8 7 0 -78.269370405 0.000000000 0.000000621 0.000000274 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2693704052 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 815.62%, TOTAL = 95.46% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% NSERCH= 0 ENERGY= -78.2693704 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0278844 0.0010693 -0.0000590 2 C 6.0 -0.0286312 0.0747342 0.0261867 3 H 1.0 -0.0085627 0.0172966 0.0125725 4 H 1.0 -0.0077634 0.0013771 -0.0218055 5 H 1.0 -0.0080774 -0.0206333 0.0088914 6 H 1.0 0.0246927 -0.0286600 0.0328538 7 H 1.0 0.0059888 -0.0661277 -0.0246995 8 H 1.0 -0.0055312 0.0209437 -0.0339404 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0034569 2 STRETCH 3 1 1.1143870 0.0230298 3 BEND 3 1 2 110.9854990 -0.0004035 4 STRETCH 4 1 1.1144150 0.0231587 5 BEND 4 1 2 110.9869450 -0.0008384 6 TORSION 4 1 2 3 119.9932530 0.0021203 7 STRETCH 5 1 1.1143600 0.0238740 8 BEND 5 1 2 110.9948120 -0.0002311 9 TORSION 5 1 2 3 -120.0061940 0.0004466 10 STRETCH 6 2 1.1143870 0.0122360 11 BEND 6 2 1 110.9854990 0.0450233 12 TORSION 6 2 1 3 179.9743770 -0.0857879 13 STRETCH 7 2 1.1144150 0.0188549 14 BEND 7 2 1 110.9869450 -0.0055020 15 TORSION 7 2 1 3 88.7754960 0.1341726 16 STRETCH 8 2 1.1143600 0.0285749 17 BEND 8 2 1 110.9948120 -0.0351984 18 TORSION 8 2 1 3 -59.9938060 -0.0450596 MAXIMUM GRADIENT = 0.0857879 RMS GRADIENT = 0.0294978 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.494058 TRIM/QA LAMBDA FOR NON-TS MODES = -0.16175114 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00902523 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002588 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000004 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7670870199 -0.0063536617 -0.0022753924 C 6.0 0.7674153045 0.0313993548 0.0183465323 H 1.0 -1.1866130099 0.8290701435 0.5574916023 H 1.0 -1.1475185667 0.0562369902 -1.0212873227 H 1.0 -1.1411930765 -0.9278010397 0.4406907572 H 1.0 1.0673986530 -0.7072432692 -0.7413385930 H 1.0 1.1756466379 -0.5050095539 0.8801762927 H 1.0 1.2283705340 0.9565320206 -0.3070889834 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9009284 1.5351052 2 STRETCH 3 1 2.0590854 1.0896211 3 BEND 3 1 2 1.9381125 111.0456651 4 STRETCH 4 1 2.0588747 1.0895096 5 BEND 4 1 2 1.9392692 111.1119414 6 TORSION 4 1 2 3 2.0891280 119.6982161 7 STRETCH 5 1 2.0573205 1.0886871 8 BEND 5 1 2 1.9378264 111.0292726 9 TORSION 5 1 2 3 -2.0955879 -120.0683398 10 STRETCH 6 2 2.0810205 1.1012286 11 BEND 6 2 1 1.8199027 104.2727455 12 TORSION 6 2 1 3 -2.9336909 -168.0881074 13 STRETCH 7 2 2.0676211 1.0941380 14 BEND 7 2 1 1.9514049 111.8072668 15 TORSION 7 2 1 3 1.5494247 88.7754960 16 STRETCH 8 2 2.0477678 1.0836321 17 BEND 8 2 1 2.0288178 116.2426979 18 TORSION 8 2 1 3 -0.9376554 -53.7236985 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5351052 H 1 1.0896211 2 111.0456651 H 1 1.0895096 2 111.1119414 3 119.6982161 0 H 1 1.0886871 2 111.0292726 3 -120.0683398 0 H 2 1.1012286 1 104.2727455 3 -168.0881074 0 H 2 1.0941380 1 111.8072668 3 88.7754960 0 H 2 1.0836321 1 116.2426979 3 -53.7236985 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5351052 * 1.0896211 * 1.0895096 * 2 C 1.5351052 * 0.0000000 2.1783440 * 2.1790886 * 3 H 1.0896211 * 2.1783440 * 0.0000000 1.7582214 * 4 H 1.0895096 * 2.1790886 * 1.7582214 * 0.0000000 5 H 1.0886871 * 2.1774356 * 1.7613352 * 1.7623140 * 6 H 2.0982846 * 1.1012286 * 3.0212228 2.3594770 * 7 H 2.1912537 * 1.0941380 * 2.7320624 * 3.0541215 8 H 2.2364953 * 1.0836321 * 2.5682468 * 2.6392157 * H H H H 1 C 1.0886871 * 2.0982846 * 2.1912537 * 2.2364953 * 2 C 2.1774356 * 1.1012286 * 1.0941380 * 1.0836321 * 3 H 1.7613352 * 3.0212228 2.7320624 * 2.5682468 * 4 H 1.7623140 * 2.3594770 * 3.0541215 2.6392157 * 5 H 0.0000000 2.5147001 * 2.3957559 * 3.1184479 6 H 2.5147001 * 0.0000000 1.6376589 * 1.7270301 * 7 H 2.3957559 * 1.6376589 * 0.0000000 1.8837416 * 8 H 3.1184479 1.7270301 * 1.8837416 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07628307E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.25% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.291182076 -78.291182076 0.021084193 0.011507808 0.000000000 1.000000000 2 1 0 -78.293033963 -0.001851887 0.009620874 0.003643556 0.000000000 1.000000000 3 2 0 -78.293224779 -0.000190816 0.000730103 0.000302869 0.000000000 1.000000000 4 3 0 -78.293225598 -0.000000819 0.000092926 0.000048568 0.000000000 1.000000000 5 4 0 -78.293225636 -0.000000039 0.000022790 0.000013659 0.000000000 1.000000000 6 5 0 -78.293225638 -0.000000002 0.000002377 0.000001013 0.000000000 1.000000000 7 6 0 -78.293225638 0.000000000 0.000000692 0.000000259 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2932256380 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 158.36%, TOTAL = 95.35% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 221.05%, TOTAL = 95.47% NSERCH= 1 ENERGY= -78.2932256 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0083315 -0.0162630 -0.0077066 2 C 6.0 -0.0077012 0.0686610 0.0358399 3 H 1.0 0.0009916 0.0029366 0.0003376 4 H 1.0 -0.0024638 -0.0004914 -0.0025665 5 H 1.0 -0.0030606 -0.0015673 0.0015333 6 H 1.0 0.0019607 -0.0131427 0.0040874 7 H 1.0 0.0008229 -0.0339259 -0.0121049 8 H 1.0 0.0011190 -0.0062072 -0.0194202 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5351052 -0.0033059 2 STRETCH 3 1 1.0896211 0.0020432 3 BEND 3 1 2 111.0456651 -0.0039749 4 STRETCH 4 1 1.0895096 0.0032325 5 BEND 4 1 2 111.1119414 0.0029687 6 TORSION 4 1 2 3 119.6982161 0.0011695 7 STRETCH 5 1 1.0886871 0.0030021 8 BEND 5 1 2 111.0292726 0.0044084 9 TORSION 5 1 2 3 -120.0683398 0.0014504 10 STRETCH 6 2 1.1012286 0.0065298 11 BEND 6 2 1 104.2727455 0.0001756 12 TORSION 6 2 1 3 -168.0881074 -0.0247528 13 STRETCH 7 2 1.0941380 0.0074047 14 BEND 7 2 1 111.8072668 -0.0065142 15 TORSION 7 2 1 3 88.7754960 0.0674185 16 STRETCH 8 2 1.0836321 0.0010090 17 BEND 8 2 1 116.2426979 0.0005911 18 TORSION 8 2 1 3 -53.7236985 -0.0374536 MAXIMUM GRADIENT = 0.0374536 RMS GRADIENT = 0.0111526 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0238552329 PREDICTED ENERGY CHANGE WAS -0.0259942734 RATIO= 0.918 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.254612 RADIUS OF STEP TAKEN= 0.25461 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00458650 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001081 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7722142628 -0.0030874685 -0.0009505399 C 6.0 0.7694752436 0.0172778990 0.0113305903 H 1.0 -1.2016768059 0.8550879043 0.5036460392 H 1.0 -1.1351730663 0.0119788790 -1.0195878081 H 1.0 -1.1246054455 -0.8991879566 0.4906516955 H 1.0 1.0579984636 -0.6561669838 -0.7907820976 H 1.0 1.2082607383 -0.4572018059 0.8729678909 H 1.0 1.2278091495 0.9765270097 -0.1804891359 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9137175 1.5418729 2 STRETCH 3 1 2.0488682 1.0842143 3 BEND 3 1 2 1.9626435 112.4511880 4 STRETCH 4 1 2.0436914 1.0814749 5 BEND 4 1 2 1.9207912 110.0532281 6 TORSION 4 1 2 3 2.0828065 119.3360233 7 STRETCH 5 1 2.0430451 1.0811329 8 BEND 5 1 2 1.9105271 109.4651416 9 TORSION 5 1 2 3 -2.1035492 -120.5244912 10 STRETCH 6 2 2.0529058 1.0863510 11 BEND 6 2 1 1.8250144 104.5656246 12 TORSION 6 2 1 3 -2.8021614 -160.5520226 13 STRETCH 7 2 2.0353697 1.0770713 14 BEND 7 2 1 1.9909409 114.0725125 15 TORSION 7 2 1 3 1.5494247 88.7754960 16 STRETCH 8 2 2.0414497 1.0802887 17 BEND 8 2 1 2.0203164 115.7556052 18 TORSION 8 2 1 3 -0.7339365 -42.0514646 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5418729 H 1 1.0842143 2 112.4511880 H 1 1.0814749 2 110.0532281 3 119.3360233 0 H 1 1.0811329 2 109.4651416 3 -120.5244912 0 H 2 1.0863510 1 104.5656246 3 -160.5520226 0 H 2 1.0770713 1 114.0725125 3 88.7754960 0 H 2 1.0802887 1 115.7556052 3 -42.0514646 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5418729 * 1.0842143 * 1.0814749 * 2 C 1.5418729 * 0.0000000 2.1976671 * 2.1657576 * 3 H 1.0842143 * 2.1976671 * 0.0000000 1.7422678 * 4 H 1.0814749 * 2.1657576 * 1.7422678 * 0.0000000 5 H 1.0811329 * 2.1580547 * 1.7560161 * 1.7638481 * 6 H 2.0976237 * 1.0863510 * 3.0109081 2.3040773 * 7 H 2.2118396 * 1.0770713 * 2.7688087 * 3.0485373 8 H 2.2342722 * 1.0802887 * 2.5268934 * 2.6866568 * H H H H 1 C 1.0811329 * 2.0976237 * 2.2118396 * 2.2342722 * 2 C 2.1580547 * 1.0863510 * 1.0770713 * 1.0802887 * 3 H 1.7560161 * 3.0109081 2.7688087 * 2.5268934 * 4 H 1.7638481 * 2.3040773 * 3.0485373 2.6866568 * 5 H 0.0000000 2.5426151 * 2.4049495 * 3.0826273 6 H 2.5426151 * 0.0000000 1.6823287 * 1.7512803 * 7 H 2.4049495 * 1.6823287 * 0.0000000 1.7792505 * 8 H 3.0826273 1.7512803 * 1.7792505 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08434847E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.299067704 -78.299067704 0.024281686 0.011298793 0.000000000 1.000000000 2 1 0 -78.300464305 -0.001396601 0.010556583 0.003738602 0.000000000 1.000000000 3 2 0 -78.300607129 -0.000142824 0.000460591 0.000140059 0.000000000 1.000000000 4 3 0 -78.300607469 -0.000000340 0.000149869 0.000039742 0.000000000 1.000000000 5 4 0 -78.300607488 -0.000000019 0.000005393 0.000003320 0.000000000 1.000000000 6 5 0 -78.300607488 0.000000000 0.000001776 0.000000846 0.000000000 1.000000000 7 6 0 -78.300607488 0.000000000 0.000000230 0.000000142 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3006074881 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 717.60%, TOTAL = 95.49% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% NSERCH= 2 ENERGY= -78.3006075 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0054626 -0.0130548 -0.0097242 2 C 6.0 0.0009188 0.0289917 0.0241129 3 H 1.0 -0.0001868 -0.0006090 -0.0037619 4 H 1.0 0.0014059 0.0016919 0.0033571 5 H 1.0 0.0035467 0.0035701 0.0005733 6 H 1.0 -0.0067301 -0.0055234 0.0055143 7 H 1.0 0.0031052 -0.0090513 -0.0167932 8 H 1.0 0.0034028 -0.0060153 -0.0032782 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5418729 0.0008838 2 STRETCH 3 1 1.0842143 -0.0021588 3 BEND 3 1 2 112.4511880 0.0023261 4 STRETCH 4 1 1.0814749 -0.0036103 5 BEND 4 1 2 110.0532281 -0.0004718 6 TORSION 4 1 2 3 119.3360233 -0.0033372 7 STRETCH 5 1 1.0811329 -0.0038544 8 BEND 5 1 2 109.4651416 -0.0050133 9 TORSION 5 1 2 3 -120.5244912 0.0042094 10 STRETCH 6 2 1.0863510 -0.0024349 11 BEND 6 2 1 104.5656246 -0.0130361 12 TORSION 6 2 1 3 -160.5520226 -0.0153853 13 STRETCH 7 2 1.0770713 -0.0081819 14 BEND 7 2 1 114.0725125 0.0137965 15 TORSION 7 2 1 3 88.7754960 0.0300047 16 STRETCH 8 2 1.0802887 -0.0033155 17 BEND 8 2 1 115.7556052 0.0107383 18 TORSION 8 2 1 3 -42.0514646 -0.0081915 MAXIMUM GRADIENT = 0.0153853 RMS GRADIENT = 0.0072886 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0073818501 PREDICTED ENERGY CHANGE WAS -0.0060114559 RATIO= 1.228 NR STEP HAS LENGTH = 0.244449 RADIUS OF STEP TAKEN= 0.24445 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00432794 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000790 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7713311692 0.0005007869 0.0048845220 C 6.0 0.7724160059 0.0035470683 0.0010016888 H 1.0 -1.1844103053 0.8897932123 0.4672902504 H 1.0 -1.1390834344 -0.0485861077 -1.0126599591 H 1.0 -1.1453851312 -0.8742822230 0.5231465359 H 1.0 1.1149560141 -0.5720586157 -0.8502471919 H 1.0 1.1583993270 -0.4430755257 0.9102567532 H 1.0 1.1826065647 1.0000122173 -0.1078724248 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9172743 1.5437551 2 STRETCH 3 1 2.0486710 1.0841100 3 BEND 3 1 2 1.9611147 112.3635931 4 STRETCH 4 1 2.0467121 1.0830734 5 BEND 4 1 2 1.9148116 109.7106214 6 TORSION 4 1 2 3 2.0964498 120.1177259 7 STRETCH 5 1 2.0473307 1.0834008 8 BEND 5 1 2 1.9262907 110.3683247 9 TORSION 5 1 2 3 -2.1289717 -121.9810913 10 STRETCH 6 2 2.0469147 1.0831806 11 BEND 6 2 1 1.8935316 108.4913669 12 TORSION 6 2 1 3 -2.6445816 -151.5233628 13 STRETCH 7 2 2.0485883 1.0840663 14 BEND 7 2 1 1.9317077 110.6786973 15 TORSION 7 2 1 3 1.5494247 88.7754960 16 STRETCH 8 2 2.0467162 1.0830756 17 BEND 8 2 1 1.9614511 112.3828704 18 TORSION 8 2 1 3 -0.5860922 -33.5806079 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5437551 H 1 1.0841100 2 112.3635931 H 1 1.0830734 2 109.7106214 3 120.1177259 0 H 1 1.0834008 2 110.3683247 3 -121.9810913 0 H 2 1.0831806 1 108.4913669 3 -151.5233628 0 H 2 1.0840663 1 110.6786973 3 88.7754960 0 H 2 1.0830756 1 112.3828704 3 -33.5806079 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5437551 * 1.0841100 * 1.0830734 * 2 C 1.5437551 * 0.0000000 2.1981871 * 2.1642684 * 3 H 1.0841100 * 2.1981871 * 0.0000000 1.7529583 * 4 H 1.0830734 * 2.1642684 * 1.7529583 * 0.0000000 5 H 1.0834008 * 2.1728278 * 1.7653909 * 1.7437074 * 6 H 2.1487564 * 1.0831806 * 3.0265494 2.3197188 * 7 H 2.1772273 * 1.0840663 * 2.7315775 * 3.0218633 8 H 2.1976373 * 1.0830756 * 2.4383866 * 2.7034133 * H H H H 1 C 1.0834008 * 2.1487564 * 2.1772273 * 2.1976373 * 2 C 2.1728278 * 1.0831806 * 1.0840663 * 1.0830756 * 3 H 1.7653909 * 3.0265494 2.7315775 * 2.4383866 * 4 H 1.7437074 * 2.3197188 * 3.0218633 2.7034133 * 5 H 0.0000000 2.6620841 * 2.3755455 * 3.0546211 6 H 2.6620841 * 0.0000000 1.7657571 * 1.7398573 * 7 H 2.3755455 * 1.7657571 * 0.0000000 1.7662602 * 8 H 3.0546211 1.7398573 * 1.7662602 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08224565E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.27% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301744211 -78.301744211 0.027309363 0.011725775 0.000000000 1.000000000 2 1 0 -78.303444510 -0.001700299 0.012114563 0.003765833 0.000000000 1.000000000 3 2 0 -78.303628858 -0.000184347 0.000463141 0.000181101 0.000000000 1.000000000 4 3 0 -78.303629194 -0.000000336 0.000174632 0.000043738 0.000000000 1.000000000 5 4 0 -78.303629217 -0.000000023 0.000009374 0.000004601 0.000000000 1.000000000 6 5 0 -78.303629217 0.000000000 0.000001520 0.000000848 0.000000000 1.000000000 7 6 0 -78.303629217 0.000000000 0.000000400 0.000000172 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3036292171 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.18% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.06% NSERCH= 3 ENERGY= -78.3036292 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0030733 -0.0002303 0.0035022 2 C 6.0 0.0058736 0.0022989 0.0041286 3 H 1.0 -0.0004836 0.0000044 -0.0032204 4 H 1.0 0.0021612 -0.0024137 0.0022032 5 H 1.0 0.0013269 0.0005585 -0.0023483 6 H 1.0 -0.0045536 0.0044235 -0.0015453 7 H 1.0 -0.0026713 -0.0012957 -0.0006232 8 H 1.0 0.0014201 -0.0033455 -0.0020969 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5437551 0.0000733 2 STRETCH 3 1 1.0841100 -0.0011857 3 BEND 3 1 2 112.3635931 0.0020528 4 STRETCH 4 1 1.0830734 -0.0026943 5 BEND 4 1 2 109.7106214 -0.0027006 6 TORSION 4 1 2 3 120.1177259 0.0048556 7 STRETCH 5 1 1.0834008 -0.0020324 8 BEND 5 1 2 110.3683247 -0.0013683 9 TORSION 5 1 2 3 -121.9810913 -0.0033298 10 STRETCH 6 2 1.0831806 -0.0025762 11 BEND 6 2 1 108.4913669 -0.0080374 12 TORSION 6 2 1 3 -151.5233628 0.0088183 13 STRETCH 7 2 1.0840663 -0.0009400 14 BEND 7 2 1 110.6786973 -0.0051246 15 TORSION 7 2 1 3 88.7754960 0.0027521 16 STRETCH 8 2 1.0830756 -0.0023294 17 BEND 8 2 1 112.3828704 0.0051038 18 TORSION 8 2 1 3 -33.5806079 -0.0046209 MAXIMUM GRADIENT = 0.0088183 RMS GRADIENT = 0.0040126 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0030217290 PREDICTED ENERGY CHANGE WAS -0.0031725885 RATIO= 0.952 GDIIS STEP HAS LENGTH = 0.055635 RADIUS OF STEP TAKEN= 0.05563 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00033170 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.04% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7717061482 -0.0007507083 0.0040919241 C 6.0 0.7718234291 0.0022000240 -0.0012230788 H 1.0 -1.1733185604 0.8946528830 0.4653818789 H 1.0 -1.1544887546 -0.0365295597 -1.0116244501 H 1.0 -1.1561897581 -0.8661193086 0.5344001603 H 1.0 1.1453708322 -0.5797336129 -0.8399081964 H 1.0 1.1731036163 -0.4392296538 0.9063663644 H 1.0 1.1641261806 1.0097025754 -0.0887745383 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9168708 1.5435415 2 STRETCH 3 1 2.0491364 1.0843563 3 BEND 3 1 2 1.9500775 111.7312110 4 STRETCH 4 1 2.0523177 1.0860398 5 BEND 4 1 2 1.9276172 110.4443281 6 TORSION 4 1 2 3 2.0793911 119.1403322 7 STRETCH 5 1 2.0509556 1.0853190 8 BEND 5 1 2 1.9363459 110.9444489 9 TORSION 5 1 2 3 -2.1183991 -121.3753253 10 STRETCH 6 2 2.0541394 1.0870037 11 BEND 6 2 1 1.9233328 110.1988498 12 TORSION 6 2 1 3 -2.6528343 -151.9962089 13 STRETCH 7 2 2.0524240 1.0860960 14 BEND 7 2 1 1.9453025 111.4576243 15 TORSION 7 2 1 3 1.5494247 88.7754960 16 STRETCH 8 2 2.0498330 1.0847249 17 BEND 8 2 1 1.9430458 111.3283230 18 TORSION 8 2 1 3 -0.5595554 -32.0601614 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5435415 H 1 1.0843563 2 111.7312110 H 1 1.0860398 2 110.4443281 3 119.1403322 0 H 1 1.0853190 2 110.9444489 3 -121.3753253 0 H 2 1.0870037 1 110.1988498 3 -151.9962089 0 H 2 1.0860960 1 111.4576243 3 88.7754960 0 H 2 1.0847249 1 111.3283230 3 -32.0601614 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5435415 * 1.0843563 * 1.0860398 * 2 C 1.5435415 * 0.0000000 2.1903812 * 2.1755665 * 3 H 1.0843563 * 2.1903812 * 0.0000000 1.7461395 * 4 H 1.0860398 * 2.1755665 * 1.7461395 * 0.0000000 5 H 1.0853190 * 2.1813082 * 1.7622076 * 1.7545410 * 6 H 2.1731870 * 1.0870037 * 3.0420253 2.3693694 * 7 H 2.1882980 * 1.0860960 * 2.7348504 * 3.0427853 8 H 2.1856548 * 1.0847249 * 2.4049893 * 2.7059617 * H H H H 1 C 1.0853190 * 2.1731870 * 2.1882980 * 2.1856548 * 2 C 2.1813082 * 1.0870037 * 1.0860960 * 1.0847249 * 3 H 1.7622076 * 3.0420253 2.7348504 * 2.4049893 * 4 H 1.7545410 * 2.3693694 * 3.0427853 2.7059617 * 5 H 0.0000000 2.6959083 * 2.3971235 * 3.0481011 6 H 2.6959083 * 0.0000000 1.7521374 * 1.7580844 * 7 H 2.3971235 * 1.7521374 * 0.0000000 1.7577800 * 8 H 3.0481011 1.7580844 * 1.7577800 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.02% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07861950E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 307.88%, TOTAL = 95.21% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303937722 -78.303937722 0.006700131 0.003744521 0.000000000 1.000000000 2 1 0 -78.304045267 -0.000107545 0.003180322 0.001275913 0.000000000 1.000000000 3 2 0 -78.304057657 -0.000012390 0.000103496 0.000071318 0.000000000 1.000000000 4 3 0 -78.304057695 -0.000000038 0.000036399 0.000015246 0.000000000 1.000000000 5 4 0 -78.304057697 -0.000000002 0.000001875 0.000000875 0.000000000 1.000000000 6 5 0 -78.304057697 0.000000000 0.000000521 0.000000205 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3040576970 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.10% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.53%, TOTAL = 95.27% NSERCH= 4 ENERGY= -78.3040577 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0005596 0.0001328 0.0036336 2 C 6.0 0.0003381 0.0031524 0.0013067 3 H 1.0 -0.0009011 -0.0000071 -0.0038036 4 H 1.0 -0.0002356 -0.0002187 0.0001633 5 H 1.0 0.0002966 0.0001043 -0.0001461 6 H 1.0 -0.0003161 -0.0003958 -0.0010978 7 H 1.0 0.0012025 -0.0018727 -0.0011645 8 H 1.0 0.0001751 -0.0008952 0.0011084 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5435415 0.0013991 2 STRETCH 3 1 1.0843563 -0.0012902 3 BEND 3 1 2 111.7312110 0.0030126 4 STRETCH 4 1 1.0860398 -0.0000624 5 BEND 4 1 2 110.4443281 0.0005659 6 TORSION 4 1 2 3 119.1403322 0.0004303 7 STRETCH 5 1 1.0853190 -0.0002597 8 BEND 5 1 2 110.9444489 -0.0004491 9 TORSION 5 1 2 3 -121.3753253 -0.0001334 10 STRETCH 6 2 1.0870037 0.0009503 11 BEND 6 2 1 110.1988498 -0.0014033 12 TORSION 6 2 1 3 -151.9962089 0.0005845 13 STRETCH 7 2 1.0860960 0.0002323 14 BEND 7 2 1 111.4576243 0.0024654 15 TORSION 7 2 1 3 88.7754960 0.0041902 16 STRETCH 8 2 1.0847249 -0.0008576 17 BEND 8 2 1 111.3283230 0.0010595 18 TORSION 8 2 1 3 -32.0601614 0.0019640 MAXIMUM GRADIENT = 0.0030126 RMS GRADIENT = 0.0012595 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0004284799 PREDICTED ENERGY CHANGE WAS -0.0004200452 RATIO= 1.020 GDIIS STEP HAS LENGTH = 0.022131 RADIUS OF STEP TAKEN= 0.02213 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005080 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000015 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.25% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7709716447 -0.0020144041 0.0039022337 C 6.0 0.7705067711 0.0028110151 -0.0013469477 H 1.0 -1.1597568300 0.8984897497 0.4707432119 H 1.0 -1.1526922168 -0.0312148395 -1.0125647966 H 1.0 -1.1565774908 -0.8671735796 0.5343494832 H 1.0 1.1498458693 -0.5812115049 -0.8343952442 H 1.0 1.1659902550 -0.4410428065 0.9066133607 H 1.0 1.1587255840 1.0126679465 -0.0951712998 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9130032 1.5414949 2 STRETCH 3 1 2.0527699 1.0862790 3 BEND 3 1 2 1.9356045 110.9019667 4 STRETCH 4 1 2.0525666 1.0861715 5 BEND 4 1 2 1.9265857 110.3852301 6 TORSION 4 1 2 3 2.0748801 118.8818702 7 STRETCH 5 1 2.0515208 1.0856181 8 BEND 5 1 2 1.9383670 111.0602506 9 TORSION 5 1 2 3 -2.1154975 -121.2090771 10 STRETCH 6 2 2.0518544 1.0857946 11 BEND 6 2 1 1.9286776 110.5050873 12 TORSION 6 2 1 3 -2.6604941 -152.4350813 13 STRETCH 7 2 2.0508582 1.0852674 14 BEND 7 2 1 1.9393622 111.1172718 15 TORSION 7 2 1 3 1.5494247 88.7754960 16 STRETCH 8 2 2.0521833 1.0859686 17 BEND 8 2 1 1.9398013 111.1424265 18 TORSION 8 2 1 3 -0.5680174 -32.5449990 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5414949 H 1 1.0862790 2 110.9019667 H 1 1.0861715 2 110.3852301 3 118.8818702 0 H 1 1.0856181 2 111.0602506 3 -121.2090771 0 H 2 1.0857946 1 110.5050873 3 -152.4350813 0 H 2 1.0852674 1 111.1172718 3 88.7754960 0 H 2 1.0859686 1 111.1424265 3 -32.5449990 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5414949 * 1.0862790 * 1.0861715 * 2 C 1.5414949 * 0.0000000 2.1796851 * 2.1731115 * 3 H 1.0862790 * 2.1796851 * 0.0000000 1.7506008 * 4 H 1.0861715 * 2.1731115 * 1.7506008 * 0.0000000 5 H 1.0856181 * 2.1811689 * 1.7668115 * 1.7583475 * 6 H 2.1743394 * 1.0857946 * 3.0376252 2.3740098 * 7 H 2.1816175 * 1.0852674 * 2.7190862 * 3.0376787 8 H 2.1824590 * 1.0859686 * 2.3892795 * 2.6970269 * H H H H 1 C 1.0856181 * 2.1743394 * 2.1816175 * 2.1824590 * 2 C 2.1811689 * 1.0857946 * 1.0852674 * 1.0859686 * 3 H 1.7668115 * 3.0376252 2.7190862 * 2.3892795 * 4 H 1.7583475 * 2.3740098 * 3.0376787 2.6970269 * 5 H 0.0000000 2.6971884 * 2.3904997 * 3.0480697 6 H 2.6971884 * 0.0000000 1.7467166 * 1.7569811 * 7 H 2.3904997 * 1.7467166 * 0.0000000 1.7654745 * 8 H 3.0480697 1.7569811 * 1.7654745 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07956516E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304086741 -78.304086741 0.002554736 0.000954823 0.000000000 1.000000000 2 1 0 -78.304101497 -0.000014756 0.001206870 0.000319470 0.000000000 1.000000000 3 2 0 -78.304103180 -0.000001682 0.000037979 0.000017833 0.000000000 1.000000000 4 3 0 -78.304103184 -0.000000005 0.000010494 0.000004164 0.000000000 1.000000000 5 4 0 -78.304103185 0.000000000 0.000000863 0.000000598 0.000000000 1.000000000 6 5 0 -78.304103185 0.000000000 0.000000221 0.000000096 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3041031848 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.09% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.06% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 252.81%, TOTAL = 95.22% NSERCH= 5 ENERGY= -78.3041032 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002539 -0.0025886 0.0030195 2 C 6.0 -0.0006649 0.0033520 0.0017017 3 H 1.0 0.0002020 0.0020888 -0.0027472 4 H 1.0 0.0003987 -0.0001458 -0.0002860 5 H 1.0 0.0004245 -0.0002775 0.0002185 6 H 1.0 -0.0000928 0.0001056 0.0002591 7 H 1.0 0.0000226 -0.0030679 -0.0020924 8 H 1.0 -0.0000362 0.0005332 -0.0000733 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5414949 -0.0007678 2 STRETCH 3 1 1.0862790 0.0004786 3 BEND 3 1 2 110.9019667 -0.0008541 4 STRETCH 4 1 1.0861715 0.0001314 5 BEND 4 1 2 110.3852301 -0.0009744 6 TORSION 4 1 2 3 118.8818702 0.0002677 7 STRETCH 5 1 1.0856181 0.0001771 8 BEND 5 1 2 111.0602506 -0.0010695 9 TORSION 5 1 2 3 -121.2090771 0.0000804 10 STRETCH 6 2 1.0857946 -0.0002880 11 BEND 6 2 1 110.5050873 0.0000164 12 TORSION 6 2 1 3 -152.4350813 -0.0001198 13 STRETCH 7 2 1.0852674 -0.0004876 14 BEND 7 2 1 111.1172718 0.0004305 15 TORSION 7 2 1 3 88.7754960 0.0070315 16 STRETCH 8 2 1.0859686 0.0004892 17 BEND 8 2 1 111.1424265 -0.0004637 18 TORSION 8 2 1 3 -32.5449990 -0.0000467 MAXIMUM GRADIENT = 0.0010695 RMS GRADIENT = 0.0005134 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000454878 PREDICTED ENERGY CHANGE WAS -0.0000541612 RATIO= 0.840 GDIIS STEP HAS LENGTH = 0.006671 RADIUS OF STEP TAKEN= 0.00667 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000480 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.21% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7710327356 -0.0022378025 0.0039780706 C 6.0 0.7712044123 0.0030604102 -0.0014885930 H 1.0 -1.1619576941 0.8971283707 0.4702839771 H 1.0 -1.1562059870 -0.0303843699 -1.0110256036 H 1.0 -1.1602549461 -0.8660719221 0.5335282080 H 1.0 1.1511513676 -0.5812755462 -0.8342563815 H 1.0 1.1649139560 -0.4412020999 0.9076390889 H 1.0 1.1603091780 1.0120109958 -0.0958110031 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9144413 1.5422559 2 STRETCH 3 1 2.0520051 1.0858743 3 BEND 3 1 2 1.9376517 111.0192659 4 STRETCH 4 1 2.0522314 1.0859941 5 BEND 4 1 2 1.9299107 110.5757399 6 TORSION 4 1 2 3 2.0736918 118.8137883 7 STRETCH 5 1 2.0511379 1.0854154 8 BEND 5 1 2 1.9423375 111.2877399 9 TORSION 5 1 2 3 -2.1156232 -121.2162827 10 STRETCH 6 2 2.0521681 1.0859606 11 BEND 6 2 1 1.9291545 110.5324102 12 TORSION 6 2 1 3 -2.6609662 -152.4621314 13 STRETCH 7 2 2.0518019 1.0857668 14 BEND 7 2 1 1.9371695 110.9916369 15 TORSION 7 2 1 3 1.5494247 88.7754960 16 STRETCH 8 2 2.0512718 1.0854863 17 BEND 8 2 1 1.9411638 111.2204935 18 TORSION 8 2 1 3 -0.5684787 -32.5714324 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5422559 H 1 1.0858743 2 111.0192659 H 1 1.0859941 2 110.5757399 3 118.8137883 0 H 1 1.0854154 2 111.2877399 3 -121.2162827 0 H 2 1.0859606 1 110.5324102 3 -152.4621314 0 H 2 1.0857668 1 110.9916369 3 88.7754960 0 H 2 1.0854863 1 111.2204935 3 -32.5714324 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5422559 * 1.0858743 * 1.0859941 * 2 C 1.5422559 * 0.0000000 2.1815230 * 2.1760502 * 3 H 1.0858743 * 2.1815230 * 0.0000000 1.7477388 * 4 H 1.0859941 * 2.1760502 * 1.7477388 * 0.0000000 5 H 1.0854154 * 2.1845295 * 1.7643350 * 1.7561425 * 6 H 2.1754800 * 1.0859606 * 3.0394041 2.3787868 * 7 H 2.1810966 * 1.0857668 * 2.7196948 * 3.0393491 8 H 2.1837445 * 1.0854863 * 2.3930284 * 2.7000830 * H H H H 1 C 1.0854154 * 2.1754800 * 2.1810966 * 2.1837445 * 2 C 2.1845295 * 1.0859606 * 1.0857668 * 1.0854863 * 3 H 1.7643350 * 3.0394041 2.7196948 * 2.3930284 * 4 H 1.7561425 * 2.3787868 * 3.0393491 2.7000830 * 5 H 0.0000000 2.7008411 * 2.3930908 * 3.0509476 6 H 2.7008411 * 0.0000000 1.7475725 * 1.7561172 * 7 H 2.3930908 * 1.7475725 * 0.0000000 1.7660016 * 8 H 3.0509476 1.7561172 * 1.7660016 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07913202E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.11% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304107147 -78.304107147 0.000648568 0.000282825 0.000000000 1.000000000 2 1 0 -78.304107898 -0.000000751 0.000204557 0.000064248 0.000000000 1.000000000 3 2 0 -78.304107952 -0.000000055 0.000012490 0.000007990 0.000000000 1.000000000 4 3 0 -78.304107953 0.000000000 0.000003407 0.000001606 0.000000000 1.000000000 5 4 0 -78.304107953 0.000000000 0.000000338 0.000000313 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3041079528 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.05% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 587.70%, TOTAL = 95.27% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% NSERCH= 6 ENERGY= -78.3041080 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003027 -0.0028684 0.0033348 2 C 6.0 0.0001404 0.0043469 0.0013130 3 H 1.0 -0.0001564 0.0015594 -0.0030804 4 H 1.0 -0.0001319 -0.0000470 0.0001668 5 H 1.0 -0.0001972 0.0001226 -0.0000286 6 H 1.0 0.0000584 0.0001488 0.0001238 7 H 1.0 -0.0000351 -0.0032934 -0.0016396 8 H 1.0 0.0000191 0.0000312 -0.0001898 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5422559 0.0001884 2 STRETCH 3 1 1.0858743 0.0000251 3 BEND 3 1 2 111.0192659 0.0002883 4 STRETCH 4 1 1.0859941 -0.0001079 5 BEND 4 1 2 110.5757399 0.0003739 6 TORSION 4 1 2 3 118.8137883 0.0000979 7 STRETCH 5 1 1.0854154 -0.0000408 8 BEND 5 1 2 111.2877399 0.0004655 9 TORSION 5 1 2 3 -121.2162827 0.0000752 10 STRETCH 6 2 1.0859606 -0.0001545 11 BEND 6 2 1 110.5324102 0.0002468 12 TORSION 6 2 1 3 -152.4621314 0.0000962 13 STRETCH 7 2 1.0857668 -0.0000380 14 BEND 7 2 1 110.9916369 -0.0000592 15 TORSION 7 2 1 3 88.7754960 0.0070472 16 STRETCH 8 2 1.0854863 0.0000523 17 BEND 8 2 1 111.2204935 0.0000021 18 TORSION 8 2 1 3 -32.5714324 -0.0003558 MAXIMUM GRADIENT = 0.0004655 RMS GRADIENT = 0.0002018 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000047681 PREDICTED ENERGY CHANGE WAS -0.0000067828 RATIO= 0.703 GDIIS STEP HAS LENGTH = 0.002500 RADIUS OF STEP TAKEN= 0.00250 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000052 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.14% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7710514669 -0.0022014854 0.0040020802 C 6.0 0.7710885032 0.0030472958 -0.0015561249 H 1.0 -1.1613912695 0.8974516808 0.4699949405 H 1.0 -1.1553568560 -0.0305586363 -1.0114574745 H 1.0 -1.1590613454 -0.8664317839 0.5338773572 H 1.0 1.1504027004 -0.5816240130 -0.8346809613 H 1.0 1.1648462094 -0.4409151250 0.9078701057 H 1.0 1.1601195763 1.0120070355 -0.0947274698 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9142580 1.5421589 2 STRETCH 3 1 2.0518026 1.0857672 3 BEND 3 1 2 1.9371659 110.9914300 4 STRETCH 4 1 2.0524660 1.0861183 5 BEND 4 1 2 1.9289532 110.5208768 6 TORSION 4 1 2 3 2.0734850 118.8019404 7 STRETCH 5 1 2.0512135 1.0854554 8 BEND 5 1 2 1.9411312 111.2186253 9 TORSION 5 1 2 3 -2.1159946 -121.2375624 10 STRETCH 6 2 2.0526086 1.0861937 11 BEND 6 2 1 1.9285193 110.4960162 12 TORSION 6 2 1 3 -2.6606174 -152.4421473 13 STRETCH 7 2 2.0520754 1.0859115 14 BEND 7 2 1 1.9371263 110.9891614 15 TORSION 7 2 1 3 1.5494247 88.7754960 16 STRETCH 8 2 2.0510501 1.0853690 17 BEND 8 2 1 1.9411026 111.2169890 18 TORSION 8 2 1 3 -0.5669049 -32.4812581 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5421589 H 1 1.0857672 2 110.9914300 H 1 1.0861183 2 110.5208768 3 118.8019404 0 H 1 1.0854554 2 111.2186253 3 -121.2375624 0 H 2 1.0861937 1 110.4960162 3 -152.4421473 0 H 2 1.0859115 1 110.9891614 3 88.7754960 0 H 2 1.0853690 1 111.2169890 3 -32.4812581 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5421589 * 1.0857672 * 1.0861183 * 2 C 1.5421589 * 0.0000000 2.1810084 * 2.1753671 * 3 H 1.0857672 * 2.1810084 * 0.0000000 1.7481249 * 4 H 1.0861183 * 2.1753671 * 1.7481249 * 0.0000000 5 H 1.0854554 * 2.1836120 * 1.7650414 * 1.7569170 * 6 H 2.1751105 * 1.0861937 * 3.0387885 2.3772779 * 7 H 2.1810885 * 1.0859115 * 2.7192538 * 3.0390053 8 H 2.1835265 * 1.0853690 * 2.3919546 * 2.6997719 * H H H H 1 C 1.0854554 * 2.1751105 * 2.1810885 * 2.1835265 * 2 C 2.1836120 * 1.0861937 * 1.0859115 * 1.0853690 * 3 H 1.7650414 * 3.0387885 2.7192538 * 2.3919546 * 4 H 1.7569170 * 2.3772779 * 3.0390053 2.6997719 * 5 H 0.0000000 2.6995725 * 2.3919618 * 3.0499634 6 H 2.6995725 * 0.0000000 1.7482825 * 1.7570673 * 7 H 2.3919618 * 1.7482825 * 0.0000000 1.7652782 * 8 H 3.0499634 1.7570673 * 1.7652782 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07919652E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 306.85%, TOTAL = 95.31% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304108728 -78.304108728 0.000173985 0.000094925 0.000000000 1.000000000 2 1 0 -78.304108810 -0.000000081 0.000056892 0.000020142 0.000000000 1.000000000 3 2 0 -78.304108816 -0.000000007 0.000003615 0.000001900 0.000000000 1.000000000 4 3 0 -78.304108816 0.000000000 0.000001322 0.000000570 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3041088162 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.25% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.22% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.12% NSERCH= 7 ENERGY= -78.3041088 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000409 -0.0027492 0.0034788 2 C 6.0 0.0000167 0.0045063 0.0011609 3 H 1.0 0.0000058 0.0015636 -0.0031346 4 H 1.0 -0.0000153 -0.0000209 -0.0000179 5 H 1.0 -0.0000011 0.0000019 0.0000376 6 H 1.0 -0.0000166 -0.0000575 -0.0000822 7 H 1.0 0.0000208 -0.0032065 -0.0014735 8 H 1.0 -0.0000512 -0.0000379 0.0000309 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5421589 -0.0000248 2 STRETCH 3 1 1.0857672 -0.0000518 3 BEND 3 1 2 110.9914300 -0.0000085 4 STRETCH 4 1 1.0861183 0.0000227 5 BEND 4 1 2 110.5208768 0.0000162 6 TORSION 4 1 2 3 118.8019404 0.0000391 7 STRETCH 5 1 1.0854554 0.0000172 8 BEND 5 1 2 111.2186253 -0.0000110 9 TORSION 5 1 2 3 -121.2375624 0.0000632 10 STRETCH 6 2 1.0861937 0.0000882 11 BEND 6 2 1 110.4960162 -0.0001037 12 TORSION 6 2 1 3 -152.4421473 0.0000008 13 STRETCH 7 2 1.0859115 0.0000844 14 BEND 7 2 1 110.9891614 -0.0000332 15 TORSION 7 2 1 3 88.7754960 0.0067591 16 STRETCH 8 2 1.0853690 -0.0000562 17 BEND 8 2 1 111.2169890 -0.0000683 18 TORSION 8 2 1 3 -32.4812581 0.0000520 MAXIMUM GRADIENT = 0.0001037 RMS GRADIENT = 0.0000513 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000008633 PREDICTED ENERGY CHANGE WAS -0.0000009570 RATIO= 0.902 GDIIS STEP HAS LENGTH = 0.000609 RADIUS OF STEP TAKEN= 0.00061 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.11% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7710869746 -0.0022089707 0.0040226871 C 6.0 0.7710708070 0.0030423861 -0.0015576875 H 1.0 -1.1614279999 0.8975098348 0.4700258347 H 1.0 -1.1552908986 -0.0304559423 -1.0114552306 H 1.0 -1.1590531931 -0.8665294549 0.5337423267 H 1.0 1.1506470114 -0.5815552088 -0.8344926621 H 1.0 1.1649314670 -0.4408345924 0.9077494705 H 1.0 1.1603861177 1.0119421066 -0.0949199983 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9142918 1.5421768 2 STRETCH 3 1 2.0519145 1.0858264 3 BEND 3 1 2 1.9371511 110.9905824 4 STRETCH 4 1 2.0524252 1.0860967 5 BEND 4 1 2 1.9288462 110.5147448 6 TORSION 4 1 2 3 2.0733500 118.7942058 7 STRETCH 5 1 2.0511761 1.0854357 8 BEND 5 1 2 1.9411037 111.2170522 9 TORSION 5 1 2 3 -2.1162026 -121.2494749 10 STRETCH 6 2 2.0524315 1.0861000 11 BEND 6 2 1 1.9288195 110.5132150 12 TORSION 6 2 1 3 -2.6606446 -152.4437089 13 STRETCH 7 2 2.0518915 1.0858142 14 BEND 7 2 1 1.9372494 110.9962121 15 TORSION 7 2 1 3 1.5494247 88.7754960 16 STRETCH 8 2 2.0511683 1.0854315 17 BEND 8 2 1 1.9413646 111.2319979 18 TORSION 8 2 1 3 -0.5670660 -32.4904886 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5421768 H 1 1.0858264 2 110.9905824 H 1 1.0860967 2 110.5147448 3 118.7942058 0 H 1 1.0854357 2 111.2170522 3 -121.2494749 0 H 2 1.0861000 1 110.5132150 3 -152.4437089 0 H 2 1.0858142 1 110.9962121 3 88.7754960 0 H 2 1.0854315 1 111.2319979 3 -32.4904886 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5421768 * 1.0858264 * 1.0860967 * 2 C 1.5421768 * 0.0000000 2.1810582 * 2.1752895 * 3 H 1.0858264 * 2.1810582 * 0.0000000 1.7481259 * 4 H 1.0860967 * 2.1752895 * 1.7481259 * 0.0000000 5 H 1.0854357 * 2.1835934 * 1.7651912 * 1.7568917 * 6 H 2.1752728 * 1.0861000 * 3.0389295 2.3774726 * 7 H 2.1811194 * 1.0858142 * 2.7193227 * 3.0389454 8 H 2.1837766 * 1.0854315 * 2.3922958 * 2.6998131 * H H H H 1 C 1.0854357 * 2.1752728 * 2.1811194 * 2.1837766 * 2 C 2.1835934 * 1.0861000 * 1.0858142 * 1.0854315 * 3 H 1.7651912 * 3.0389295 2.7193227 * 2.3922958 * 4 H 1.7568917 * 2.3774726 * 3.0389454 2.6998131 * 5 H 0.0000000 2.6996282 * 2.3920707 * 3.0501919 6 H 2.6996282 * 0.0000000 1.7479743 * 1.7567858 * 7 H 2.3920707 * 1.7479743 * 0.0000000 1.7651988 * 8 H 3.0501919 1.7567858 * 1.7651988 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.09% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07919747E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 241.87%, TOTAL = 95.25% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.304108866 -78.304108866 0.000049593 0.000020372 0.000000000 1.000000000 2 1 0 -78.304108873 -0.000000007 0.000017064 0.000006346 0.000000000 1.000000000 3 2 0 -78.304108873 -0.000000001 0.000001229 0.000000944 0.000000000 1.000000000 4 3 0 -78.304108873 0.000000000 0.000000348 0.000000152 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3041088734 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.17% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.30%, TOTAL = 95.33% NSERCH= 8 ENERGY= -78.3041089 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000089 -0.0028151 0.0034953 2 C 6.0 -0.0000319 0.0043818 0.0011786 3 H 1.0 -0.0000098 0.0016198 -0.0031264 4 H 1.0 0.0000005 -0.0000159 0.0000005 5 H 1.0 0.0000111 0.0000036 0.0000170 6 H 1.0 0.0000113 0.0000130 0.0000010 7 H 1.0 0.0000126 -0.0031791 -0.0015662 8 H 1.0 0.0000151 -0.0000080 0.0000003 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5421768 0.0000126 2 STRETCH 3 1 1.0858264 0.0000039 3 BEND 3 1 2 110.9905824 -0.0000186 4 STRETCH 4 1 1.0860967 -0.0000002 5 BEND 4 1 2 110.5147448 -0.0000008 6 TORSION 4 1 2 3 118.7942058 0.0000306 7 STRETCH 5 1 1.0854357 0.0000014 8 BEND 5 1 2 111.2170522 -0.0000255 9 TORSION 5 1 2 3 -121.2494749 0.0000313 10 STRETCH 6 2 1.0861000 -0.0000038 11 BEND 6 2 1 110.5132150 0.0000278 12 TORSION 6 2 1 3 -152.4437089 0.0000191 13 STRETCH 7 2 1.0858142 -0.0000075 14 BEND 7 2 1 110.9962121 0.0000222 15 TORSION 7 2 1 3 88.7754960 0.0067890 16 STRETCH 8 2 1.0854315 -0.0000020 17 BEND 8 2 1 111.2319979 0.0000347 18 TORSION 8 2 1 3 -32.4904886 -0.0000008 MAXIMUM GRADIENT = 0.0000347 RMS GRADIENT = 0.0000183 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7710869746 -0.0022089707 0.0040226871 C 6.0 0.7710708070 0.0030423861 -0.0015576875 H 1.0 -1.1614279999 0.8975098348 0.4700258347 H 1.0 -1.1552908986 -0.0304559423 -1.0114552306 H 1.0 -1.1590531931 -0.8665294549 0.5337423267 H 1.0 1.1506470114 -0.5815552088 -0.8344926621 H 1.0 1.1649314670 -0.4408345924 0.9077494705 H 1.0 1.1603861177 1.0119421066 -0.0949199983 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9142918 1.5421768 2 STRETCH 3 1 2.0519145 1.0858264 3 BEND 3 1 2 1.9371511 110.9905824 4 STRETCH 4 1 2.0524252 1.0860967 5 BEND 4 1 2 1.9288462 110.5147448 6 TORSION 4 1 2 3 2.0733500 118.7942058 7 STRETCH 5 1 2.0511761 1.0854357 8 BEND 5 1 2 1.9411037 111.2170522 9 TORSION 5 1 2 3 -2.1162026 -121.2494749 10 STRETCH 6 2 2.0524315 1.0861000 11 BEND 6 2 1 1.9288195 110.5132150 12 TORSION 6 2 1 3 -2.6606446 -152.4437089 13 STRETCH 7 2 2.0518915 1.0858142 14 BEND 7 2 1 1.9372494 110.9962121 15 TORSION 7 2 1 3 1.5494247 88.7754960 16 STRETCH 8 2 2.0511683 1.0854315 17 BEND 8 2 1 1.9413646 111.2319979 18 TORSION 8 2 1 3 -0.5670660 -32.4904886 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5421768 H 1 1.0858264 2 110.9905824 H 1 1.0860967 2 110.5147448 3 118.7942058 0 H 1 1.0854357 2 111.2170522 3 -121.2494749 0 H 2 1.0861000 1 110.5132150 3 -152.4437089 0 H 2 1.0858142 1 110.9962121 3 88.7754960 0 H 2 1.0854315 1 111.2319979 3 -32.4904886 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5421768 * 1.0858264 * 1.0860967 * 2 C 1.5421768 * 0.0000000 2.1810582 * 2.1752895 * 3 H 1.0858264 * 2.1810582 * 0.0000000 1.7481259 * 4 H 1.0860967 * 2.1752895 * 1.7481259 * 0.0000000 5 H 1.0854357 * 2.1835934 * 1.7651912 * 1.7568917 * 6 H 2.1752728 * 1.0861000 * 3.0389295 2.3774726 * 7 H 2.1811194 * 1.0858142 * 2.7193227 * 3.0389454 8 H 2.1837766 * 1.0854315 * 2.3922958 * 2.6998131 * H H H H 1 C 1.0854357 * 2.1752728 * 2.1811194 * 2.1837766 * 2 C 2.1835934 * 1.0861000 * 1.0858142 * 1.0854315 * 3 H 1.7651912 * 3.0389295 2.7193227 * 2.3922958 * 4 H 1.7568917 * 2.3774726 * 3.0389454 2.6998131 * 5 H 0.0000000 2.6996282 * 2.3920707 * 3.0501919 6 H 2.6996282 * 0.0000000 1.7479743 * 1.7567858 * 7 H 2.3920707 * 1.7479743 * 0.0000000 1.7651988 * 8 H 3.0501919 1.7567858 * 1.7651988 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2176615409 ELECTRONIC ENERGY = -120.5217704143 TOTAL ENERGY = -78.3041088734 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0349 -11.0346 -0.9796 -0.8128 -0.5730 A A A A A 1 C 1 S -0.712925 -0.689714 0.165428 0.145593 0.000611 2 C 1 S -0.031065 -0.022242 -0.454878 -0.437239 -0.002065 3 C 1 X -0.002545 0.003371 -0.057043 0.148111 -0.000313 4 C 1 Y -0.000037 -0.000015 -0.000556 -0.000580 0.379715 5 C 1 Z 0.000072 0.000048 0.001467 0.001081 -0.124628 6 C 2 S 0.688985 -0.713630 0.165427 -0.145591 -0.000619 7 C 2 S 0.030288 -0.023289 -0.454872 0.437235 0.002096 8 C 2 X -0.002658 -0.003283 0.057036 0.148144 -0.000261 9 C 2 Y -0.000068 0.000049 0.001257 -0.001351 0.378661 10 C 2 Z -0.000023 0.000046 0.000594 -0.001200 -0.127806 11 H 3 S 0.005108 0.004822 -0.111965 -0.169164 0.217406 12 H 4 S 0.005116 0.004828 -0.112363 -0.168782 0.086770 13 H 5 S 0.005107 0.004814 -0.112038 -0.168879 -0.304231 14 H 6 S -0.004949 0.005000 -0.112363 0.168786 -0.086025 15 H 7 S -0.004941 0.004994 -0.111966 0.169171 -0.217940 16 H 8 S -0.004940 0.004986 -0.112029 0.168892 0.304054 6 7 8 9 10 -0.5697 -0.4714 -0.4617 -0.4573 0.6425 A A A A A 1 C 1 S 0.000706 -0.022043 -0.001232 0.000253 -0.001980 2 C 1 S -0.002635 0.093352 0.005113 -0.000810 0.012885 3 C 1 X 0.000918 0.539932 0.019341 0.001146 -0.008611 4 C 1 Y -0.125198 0.014468 -0.387658 -0.124522 0.169225 5 C 1 Z -0.380857 -0.003125 0.124289 -0.389188 0.696034 6 C 2 S 0.000715 -0.022064 -0.001232 -0.000287 -0.002127 7 C 2 S -0.002664 0.093433 0.005112 0.000949 0.013736 8 C 2 X -0.002837 -0.539910 -0.019333 0.002509 0.011064 9 C 2 Y -0.127994 -0.012721 0.384929 0.133315 0.280486 10 C 2 Z -0.379792 0.008174 -0.132473 0.386401 0.659313 11 H 3 S -0.226439 -0.134630 -0.273334 -0.281782 -0.492790 12 H 4 S 0.301875 -0.139722 -0.114329 0.374744 0.687424 13 H 5 S -0.075740 -0.157055 0.372209 -0.091864 -0.213741 14 H 6 S 0.301984 -0.139330 -0.113701 -0.375190 0.687663 15 H 7 S -0.225826 -0.134919 -0.273827 0.281246 -0.492709 16 H 8 S -0.076449 -0.157126 0.372053 0.092361 -0.214208 11 12 13 14 15 0.6479 0.6837 0.7365 0.7842 0.7963 A A A A A 1 C 1 S -0.006285 -0.099413 -0.149615 0.172539 0.039738 2 C 1 S 0.036964 0.571676 0.969182 -1.101569 -0.253788 3 C 1 X 0.034145 0.976794 -0.442018 0.218461 0.029385 4 C 1 Y -0.700931 0.032946 -0.020007 -0.058354 0.207190 5 C 1 Z 0.167530 0.006892 -0.008820 -0.170480 0.804879 6 C 2 S 0.006291 0.099601 -0.149308 -0.172675 -0.039798 7 C 2 S -0.037004 -0.572876 0.967309 1.102468 0.254174 8 C 2 X 0.034344 0.976159 0.443042 0.219810 0.025600 9 C 2 Y -0.662000 0.020841 0.010095 0.055934 -0.315759 10 C 2 Z 0.284550 -0.028783 -0.020951 0.169800 -0.768735 11 H 3 S 0.517591 0.028051 -0.503641 0.639833 -0.331707 12 H 4 S 0.154202 0.060493 -0.526945 0.387705 0.782501 13 H 5 S -0.686627 0.077843 -0.534762 0.571095 -0.098476 14 H 6 S -0.153780 -0.059152 -0.526355 -0.388122 -0.782738 15 H 7 S -0.517765 -0.028110 -0.503219 -0.639289 0.330627 16 H 8 S 0.686423 -0.077226 -0.534345 -0.572662 0.099135 16 0.8044 A 1 C 1 S -0.003193 2 C 1 S 0.020772 3 C 1 X -0.011223 4 C 1 Y 0.827150 5 C 1 Z -0.220400 6 C 2 S -0.003461 7 C 2 S 0.022482 8 C 2 X 0.011431 9 C 2 Y -0.794574 10 C 2 Z 0.318770 11 H 3 S -0.530631 12 H 4 S -0.155639 13 H 5 S 0.650610 14 H 6 S -0.155188 15 H 7 S -0.532295 16 H 8 S 0.649620 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.2533954088 TWO ELECTRON ENERGY = 67.7316249945 NUCLEAR REPULSION ENERGY = 42.2176615409 ------------------ TOTAL ENERGY = -78.3041088734 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7316249945 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.9281155474 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2176615409 ------------------ TOTAL POTENTIAL ENERGY = -155.9788290119 TOTAL KINETIC ENERGY = 77.6747201386 VIRIAL RATIO (V/T) = 2.0081028774 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.035568 0.967407 0.720227 0.577649 0.558343 2 0.967198 1.035778 0.720212 0.577691 0.558356 3 -0.000478 -0.000514 0.092996 0.141206 0.142222 4 -0.000478 -0.000515 0.093851 0.140589 0.022401 5 -0.000478 -0.000513 0.092939 0.140508 0.277033 6 -0.000444 -0.000549 0.093854 0.140601 0.022017 7 -0.000444 -0.000548 0.092999 0.141220 0.142919 8 -0.000445 -0.000547 0.092922 0.140535 0.276709 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.559780 0.835807 0.460501 0.460568 2 0.559473 0.835774 0.460484 0.460891 3 0.151972 0.048035 0.178087 0.187902 4 0.271357 0.051614 0.031539 0.331493 5 0.017199 0.064570 0.329868 0.019729 6 0.271553 0.051338 0.031197 0.332298 7 0.151145 0.048235 0.178729 0.187178 8 0.017520 0.064628 0.329595 0.019941 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98532 2 C 1 S 1.18185 1.01141 3 C 1 X 0.96326 0.99934 4 C 1 Y 1.01858 1.04346 5 C 1 Z 1.02015 1.04537 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18185 1.01141 8 C 2 X 0.96326 0.99934 9 C 2 Y 1.01858 1.04348 10 C 2 Z 1.02016 1.04537 11 H 3 S 0.94143 0.97173 12 H 4 S 0.94185 0.97209 13 H 5 S 0.94085 0.97126 14 H 6 S 0.94187 0.97210 15 H 7 S 0.94143 0.97174 16 H 8 S 0.94086 0.97127 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7207915 2 0.3607017 4.7208183 3 0.3849765 -0.0202708 0.6239590 4 0.3846505 -0.0204941 -0.0226998 0.6256931 5 0.3855993 -0.0201147 -0.0216593 -0.0221546 0.6221199 6 -0.0204948 0.3846392 0.0017657 -0.0050046 0.0000952 7 -0.0202678 0.3849792 0.0000929 0.0017655 -0.0047385 8 -0.0201064 0.3856001 -0.0047360 0.0000954 0.0017070 6 7 8 6 0.6257334 7 -0.0227074 0.6239675 8 -0.0221605 -0.0216597 0.6221192 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.175851 -0.175851 6.084900 -0.084900 2 C 6.175859 -0.175859 6.084909 -0.084909 3 H 0.941428 0.058572 0.971734 0.028266 4 H 0.941851 0.058149 0.972089 0.027911 5 H 0.940854 0.059146 0.971263 0.028737 6 H 0.941866 0.058134 0.972100 0.027900 7 H 0.941432 0.058568 0.971738 0.028262 8 H 0.940859 0.059141 0.971268 0.028732 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.542 1.007 1 3 1.086 0.985 1 4 1.086 0.985 1 5 1.085 0.985 2 6 1.086 0.985 2 7 1.086 0.985 2 8 1.085 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000031 -0.002140 -0.006282 0.006637 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3041088734 -8.946314736E-06-2.815129563E-03 3.495289536E-03-3.192013132E-05 4.381790595E-03 1.178616695E-03-9.765609394E-06 1.619765781E-03-3.126380212E-03 5.096342091E-07 -1.591925474E-05 4.697035796E-07 1.112131335E-05 3.599964248E-06 1.696635623E-05 1.133907690E-05 1.296273777E-05 1.009054772E-06 1.260520942E-05-3.179087187E-03 -1.566241045E-03 1.505682166E-05-7.983073712E-06 2.699111535E-07 -3.087513396E-05-2.139821788E-03-6.282413823E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 28.76875 COORD 2= 0.00000 HAS ENERGY VALUE -78.3041088734 C -0.7710869746 -0.0022089707 0.0040226871 C 0.7710708070 0.0030423861 -0.0015576875 H -1.1614279999 0.8975098348 0.4700258347 H -1.1552908986 -0.0304559423 -1.0114552306 H -1.1590531931 -0.8665294549 0.5337423267 H 1.1506470114 -0.5815552088 -0.8344926621 H 1.1649314670 -0.4408345924 0.9077494705 H 1.1603861177 1.0119421066 -0.0949199983 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.04439577 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00106196 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000305 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.6028531 91.8367200 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7660581815 -0.0007497639 -0.0005308153 C 6.0 0.7650566950 0.0361836117 0.0149993786 H 1.0 -1.1914810351 0.8274732697 0.6117766140 H 1.0 -1.1573411047 0.1046538620 -1.0386582362 H 1.0 -1.1464325927 -0.9630912971 0.4130055076 H 1.0 1.1904823933 -0.7923150009 -0.5969331422 H 1.0 1.1712657620 -0.5971506702 0.8370715612 H 1.0 1.1454311062 0.9985251449 -0.3985369444 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.6028531 91.8367200 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 91.8367200 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04829926E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9097 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.249769019 -78.249769019 0.061655301 0.032592205 0.000000000 1.000000000 2 1 0 -78.260316694 -0.010547674 0.035526820 0.011252963 0.000000000 1.000000000 3 2 0 -78.261773931 -0.001457237 0.001554735 0.000848166 0.000000000 1.000000000 4 3 0 -78.261784298 -0.000010367 0.000771158 0.000310856 0.000000000 1.000000000 5 4 0 -78.261785531 -0.000001233 0.000067652 0.000034163 0.000000000 1.000000000 6 5 0 -78.261785554 -0.000000024 0.000031920 0.000009972 0.000000000 1.000000000 7 6 0 -78.261785557 -0.000000002 0.000002663 0.000001365 0.000000000 1.000000000 8 7 0 -78.261785557 0.000000000 0.000000865 0.000000403 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2617855565 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 260.25%, TOTAL = 95.33% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.30% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.20% NSERCH= 0 ENERGY= -78.2617856 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0274726 0.0013021 -0.0000282 2 C 6.0 -0.0281096 0.0803684 0.0294646 3 H 1.0 -0.0085777 0.0174230 0.0123497 4 H 1.0 -0.0075549 0.0010561 -0.0218193 5 H 1.0 -0.0079741 -0.0206066 0.0091073 6 H 1.0 0.0263467 -0.0297001 0.0399632 7 H 1.0 0.0052794 -0.0707847 -0.0330616 8 H 1.0 -0.0068824 0.0209418 -0.0359756 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0033409 2 STRETCH 3 1 1.1143870 0.0230091 3 BEND 3 1 2 110.9854990 -0.0004756 4 STRETCH 4 1 1.1144150 0.0230781 5 BEND 4 1 2 110.9869450 -0.0011672 6 TORSION 4 1 2 3 119.9932530 0.0022979 7 STRETCH 5 1 1.1143600 0.0238971 8 BEND 5 1 2 110.9948120 -0.0004195 9 TORSION 5 1 2 3 -120.0061940 0.0004478 10 STRETCH 6 2 1.1143870 0.0101942 11 BEND 6 2 1 110.9854990 0.0504685 12 TORSION 6 2 1 3 179.9743770 -0.0982126 13 STRETCH 7 2 1.1144150 0.0177635 14 BEND 7 2 1 110.9869450 -0.0070522 15 TORSION 7 2 1 3 91.8367200 0.1498041 16 STRETCH 8 2 1.1143600 0.0290862 17 BEND 8 2 1 110.9948120 -0.0387078 18 TORSION 8 2 1 3 -59.9938060 -0.0480090 MAXIMUM GRADIENT = 0.0982126 RMS GRADIENT = 0.0324574 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.548332 TRIM/QA LAMBDA FOR NON-TS MODES = -0.20579159 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00941366 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002939 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000005 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7669293571 -0.0063454828 -0.0024183596 C 6.0 0.7670828731 0.0343883309 0.0209495969 H 1.0 -1.1899634884 0.8357022376 0.5487205106 H 1.0 -1.1466525535 0.0448359867 -1.0246012291 H 1.0 -1.1414090289 -0.9253643610 0.4503017758 H 1.0 1.0700407564 -0.7084553739 -0.7379530553 H 1.0 1.1793520671 -0.5383384430 0.8606913533 H 1.0 1.2268043579 0.9577186320 -0.3178075600 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9002210 1.5347309 2 STRETCH 3 1 2.0629685 1.0916759 3 BEND 3 1 2 1.9381728 111.0491216 4 STRETCH 4 1 2.0628913 1.0916350 5 BEND 4 1 2 1.9398127 111.1430824 6 TORSION 4 1 2 3 2.0892359 119.7043966 7 STRETCH 5 1 2.0612627 1.0907732 8 BEND 5 1 2 1.9382043 111.0509277 9 TORSION 5 1 2 3 -2.0954857 -120.0624844 10 STRETCH 6 2 2.0868716 1.1043249 11 BEND 6 2 1 1.8192363 104.2345637 12 TORSION 6 2 1 3 -2.9265629 -167.6797041 13 STRETCH 7 2 2.0728048 1.0968811 14 BEND 7 2 1 1.9535521 111.9302895 15 TORSION 7 2 1 3 1.6028531 91.8367200 16 STRETCH 8 2 2.0515839 1.0856515 17 BEND 8 2 1 2.0275935 116.1725480 18 TORSION 8 2 1 3 -0.9417584 -53.9587844 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5347309 H 1 1.0916759 2 111.0491216 H 1 1.0916350 2 111.1430824 3 119.7043966 0 H 1 1.0907732 2 111.0509277 3 -120.0624844 0 H 2 1.1043249 1 104.2345637 3 -167.6797041 0 H 2 1.0968811 1 111.9302895 3 91.8367200 0 H 2 1.0856515 1 116.1725480 3 -53.9587844 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5347309 * 1.0916759 * 1.0916350 * 2 C 1.5347309 * 0.0000000 2.1796047 * 2.1807496 * 3 H 1.0916759 * 2.1796047 * 0.0000000 1.7614445 * 4 H 1.0916350 * 2.1807496 * 1.7614445 * 0.0000000 5 H 1.0907732 * 2.1789470 * 1.7644827 * 1.7654051 * 6 H 2.0996259 * 1.1043249 * 3.0244951 2.3586743 * 7 H 2.1945355 * 1.0968811 * 2.7566229 * 3.0503636 8 H 2.2369318 * 1.0856515 * 2.5703163 * 2.6393578 * H H H H 1 C 1.0907732 * 2.0996259 * 2.1945355 * 2.2369318 * 2 C 2.1789470 * 1.1043249 * 1.0968811 * 1.0856515 * 3 H 1.7644827 * 3.0244951 2.7566229 * 2.5703163 * 4 H 1.7654051 * 2.3586743 * 3.0503636 2.6393578 * 5 H 0.0000000 2.5198232 * 2.3883343 * 3.1216067 6 H 2.5198232 * 0.0000000 1.6113822 * 1.7254660 * 7 H 2.3883343 * 1.6113822 * 0.0000000 1.9050717 * 8 H 3.1216067 1.7254660 * 1.9050717 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.17% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07385300E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 198.87%, TOTAL = 95.31% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.287058692 -78.287058692 0.021453889 0.011549736 0.000000000 1.000000000 2 1 0 -78.289002491 -0.001943799 0.009891009 0.003694686 0.000000000 1.000000000 3 2 0 -78.289205318 -0.000202826 0.000667825 0.000263610 0.000000000 1.000000000 4 3 0 -78.289206064 -0.000000746 0.000103609 0.000049365 0.000000000 1.000000000 5 4 0 -78.289206105 -0.000000041 0.000020498 0.000011469 0.000000000 1.000000000 6 5 0 -78.289206106 -0.000000001 0.000002391 0.000001082 0.000000000 1.000000000 7 6 0 -78.289206106 0.000000000 0.000000677 0.000000262 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2892061064 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.17% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 238.66%, TOTAL = 95.32% NSERCH= 1 ENERGY= -78.2892061 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0104534 -0.0159313 -0.0080613 2 C 6.0 -0.0103549 0.0759054 0.0408144 3 H 1.0 0.0003692 0.0043248 0.0011866 4 H 1.0 -0.0030841 -0.0005558 -0.0042945 5 H 1.0 -0.0035912 -0.0031474 0.0023070 6 H 1.0 0.0046364 -0.0159772 0.0062021 7 H 1.0 0.0011423 -0.0398103 -0.0153899 8 H 1.0 0.0004289 -0.0048081 -0.0227644 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5347309 -0.0036041 2 STRETCH 3 1 1.0916759 0.0037919 3 BEND 3 1 2 111.0491216 -0.0041199 4 STRETCH 4 1 1.0916350 0.0050680 5 BEND 4 1 2 111.1430824 0.0029522 6 TORSION 4 1 2 3 119.7043966 0.0014014 7 STRETCH 5 1 1.0907732 0.0048422 8 BEND 5 1 2 111.0509277 0.0041935 9 TORSION 5 1 2 3 -120.0624844 0.0014125 10 STRETCH 6 2 1.1043249 0.0077572 11 BEND 6 2 1 104.2345637 0.0051611 12 TORSION 6 2 1 3 -167.6797041 -0.0319157 13 STRETCH 7 2 1.0968811 0.0094338 14 BEND 7 2 1 111.9302895 -0.0082063 15 TORSION 7 2 1 3 91.8367200 0.0797061 16 STRETCH 8 2 1.0856515 0.0031956 17 BEND 8 2 1 116.1725480 -0.0033262 18 TORSION 8 2 1 3 -53.9587844 -0.0423355 MAXIMUM GRADIENT = 0.0423355 RMS GRADIENT = 0.0133314 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0274205498 PREDICTED ENERGY CHANGE WAS -0.0298716842 RATIO= 0.918 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.298863 RADIUS OF STEP TAKEN= 0.29886 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00632481 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001927 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.30% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727147622 -0.0034269050 -0.0013463809 C 6.0 0.7694736311 0.0190435471 0.0134799489 H 1.0 -1.2069933238 0.8630214367 0.4840932841 H 1.0 -1.1321327640 -0.0083679153 -1.0207010624 H 1.0 -1.1241457371 -0.8896284230 0.5074209014 H 1.0 1.0436268442 -0.6474629893 -0.7994124953 H 1.0 1.2213121527 -0.4786401163 0.8528493064 H 1.0 1.2369244211 0.9751333970 -0.1687221848 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9147577 1.5424233 2 STRETCH 3 1 2.0483988 1.0839660 3 BEND 3 1 2 1.9656010 112.6206398 4 STRETCH 4 1 2.0425568 1.0808745 5 BEND 4 1 2 1.9194219 109.9747745 6 TORSION 4 1 2 3 2.0816624 119.2704710 7 STRETCH 5 1 2.0420421 1.0806022 8 BEND 5 1 2 1.9098449 109.4260506 9 TORSION 5 1 2 3 -2.1037711 -120.5372039 10 STRETCH 6 2 2.0529290 1.0863632 11 BEND 6 2 1 1.8092390 103.6617607 12 TORSION 6 2 1 3 -2.7700933 -158.7146572 13 STRETCH 7 2 2.0321261 1.0753548 14 BEND 7 2 1 2.0052036 114.8897048 15 TORSION 7 2 1 3 1.6028531 91.8367200 16 STRETCH 8 2 2.0403929 1.0797294 17 BEND 8 2 1 2.0310164 116.3686694 18 TORSION 8 2 1 3 -0.7054966 -40.4219769 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5424233 H 1 1.0839660 2 112.6206398 H 1 1.0808745 2 109.9747745 3 119.2704710 0 H 1 1.0806022 2 109.4260506 3 -120.5372039 0 H 2 1.0863632 1 103.6617607 3 -158.7146572 0 H 2 1.0753548 1 114.8897048 3 91.8367200 0 H 2 1.0797294 1 116.3686694 3 -40.4219769 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5424233 * 1.0839660 * 1.0808745 * 2 C 1.5424233 * 0.0000000 2.2000448 * 2.1648068 * 3 H 1.0839660 * 2.2000448 * 0.0000000 1.7404969 * 4 H 1.0808745 * 2.1648068 * 1.7404969 * 0.0000000 5 H 1.0806022 * 2.1576507 * 1.7547619 * 1.7640410 * 6 H 2.0858545 * 1.0863632 * 2.9990401 * 2.2784515 * 7 H 2.2207254 * 1.0753548 * 2.7986969 * 3.0446757 8 H 2.2414827 * 1.0797294 * 2.5320883 * 2.7028827 * H H H H 1 C 1.0806022 * 2.0858545 * 2.2207254 * 2.2414827 * 2 C 2.1576507 * 1.0863632 * 1.0753548 * 1.0797294 * 3 H 1.7547619 * 2.9990401 * 2.7986969 * 2.5320883 * 4 H 1.7640410 * 2.2784515 * 3.0446757 2.7028827 * 5 H 0.0000000 2.5427732 * 2.4061182 * 3.0836923 6 H 2.5427732 * 0.0000000 1.6703420 * 1.7515574 * 7 H 2.4061182 * 1.6703420 * 0.0000000 1.7768820 * 8 H 3.0836923 1.7515574 * 1.7768820 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08498288E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.296953876 -78.296953876 0.027989629 0.013351889 0.000000000 1.000000000 2 1 0 -78.298864513 -0.001910637 0.012031940 0.004413600 0.000000000 1.000000000 3 2 0 -78.299058295 -0.000193781 0.000557874 0.000175094 0.000000000 1.000000000 4 3 0 -78.299058789 -0.000000494 0.000166829 0.000048746 0.000000000 1.000000000 5 4 0 -78.299058816 -0.000000027 0.000009217 0.000004587 0.000000000 1.000000000 6 5 0 -78.299058816 0.000000000 0.000002853 0.000001228 0.000000000 1.000000000 7 6 0 -78.299058816 0.000000000 0.000000317 0.000000198 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2990588163 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 77.98%, TOTAL = 95.13% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.10% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.01% NSERCH= 2 ENERGY= -78.2990588 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0058053 -0.0144273 -0.0119241 2 C 6.0 0.0007097 0.0315562 0.0285006 3 H 1.0 -0.0001412 -0.0008957 -0.0040351 4 H 1.0 0.0014793 0.0019540 0.0037434 5 H 1.0 0.0038277 0.0040627 0.0005095 6 H 1.0 -0.0079944 -0.0066484 0.0065204 7 H 1.0 0.0039635 -0.0089577 -0.0200956 8 H 1.0 0.0039608 -0.0066437 -0.0032191 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5424233 0.0008875 2 STRETCH 3 1 1.0839660 -0.0024665 3 BEND 3 1 2 112.6206398 0.0025336 4 STRETCH 4 1 1.0808745 -0.0040312 5 BEND 4 1 2 109.9747745 -0.0003618 6 TORSION 4 1 2 3 119.2704710 -0.0037114 7 STRETCH 5 1 1.0806022 -0.0043368 8 BEND 5 1 2 109.4260506 -0.0053025 9 TORSION 5 1 2 3 -120.5372039 0.0046643 10 STRETCH 6 2 1.0863632 -0.0028176 11 BEND 6 2 1 103.6617607 -0.0155535 12 TORSION 6 2 1 3 -158.7146572 -0.0184230 13 STRETCH 7 2 1.0753548 -0.0098746 14 BEND 7 2 1 114.8897048 0.0174626 15 TORSION 7 2 1 3 91.8367200 0.0334070 16 STRETCH 8 2 1.0797294 -0.0036250 17 BEND 8 2 1 116.3686694 0.0123943 18 TORSION 8 2 1 3 -40.4219769 -0.0082060 MAXIMUM GRADIENT = 0.0184230 RMS GRADIENT = 0.0086215 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0098527099 PREDICTED ENERGY CHANGE WAS -0.0083919901 RATIO= 1.174 NR STEP HAS LENGTH = 0.261328 RADIUS OF STEP TAKEN= 0.26133 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00500414 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000940 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.97% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7718028660 0.0001528553 0.0050459312 C 6.0 0.7727800198 0.0048338532 0.0023545129 H 1.0 -1.1895583981 0.8982554920 0.4448482749 H 1.0 -1.1357356452 -0.0729907491 -1.0115729091 H 1.0 -1.1442933775 -0.8626373757 0.5429157545 H 1.0 1.1040235488 -0.5530386512 -0.8647222753 H 1.0 1.1625257534 -0.4668796670 0.8963729422 H 1.0 1.1914033147 0.9979151419 -0.0959575403 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9188565 1.5445923 2 STRETCH 3 1 2.0480082 1.0837593 3 BEND 3 1 2 1.9645552 112.5607188 4 STRETCH 4 1 2.0451961 1.0822712 5 BEND 4 1 2 1.9122250 109.5624212 6 TORSION 4 1 2 3 2.0956678 120.0729222 7 STRETCH 5 1 2.0461992 1.0828020 8 BEND 5 1 2 1.9254700 110.3213052 9 TORSION 5 1 2 3 -2.1299252 -122.0357224 10 STRETCH 6 2 2.0464662 1.0829433 11 BEND 6 2 1 1.8814756 107.8006121 12 TORSION 6 2 1 3 -2.5978036 -148.8431845 13 STRETCH 7 2 2.0472672 1.0833671 14 BEND 7 2 1 1.9358446 110.9157253 15 TORSION 7 2 1 3 1.6028531 91.8367200 16 STRETCH 8 2 2.0450305 1.0821835 17 BEND 8 2 1 1.9711771 112.9401301 18 TORSION 8 2 1 3 -0.5522385 -31.6409370 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5445923 H 1 1.0837593 2 112.5607188 H 1 1.0822712 2 109.5624212 3 120.0729222 0 H 1 1.0828020 2 110.3213052 3 -122.0357224 0 H 2 1.0829433 1 107.8006121 3 -148.8431845 0 H 2 1.0833671 1 110.9157253 3 91.8367200 0 H 2 1.0821835 1 112.9401301 3 -31.6409370 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5445923 * 1.0837593 * 1.0822712 * 2 C 1.5445923 * 0.0000000 2.2010850 * 2.1625304 * 3 H 1.0837593 * 2.2010850 * 0.0000000 1.7513934 * 4 H 1.0822712 * 2.1625304 * 1.7513934 * 0.0000000 5 H 1.0828020 * 2.1725292 * 1.7642023 * 1.7435739 * 6 H 2.1403837 * 1.0829433 * 3.0135938 2.2953284 * 7 H 2.1804152 * 1.0833671 * 2.7567677 * 3.0128743 8 H 2.2045203 * 1.0821835 * 2.4436411 * 2.7204350 * H H H H 1 C 1.0828020 * 2.1403837 * 2.1804152 * 2.2045203 * 2 C 2.1725292 * 1.0829433 * 1.0833671 * 1.0821835 * 3 H 1.7642023 * 3.0135938 2.7567677 * 2.4436411 * 4 H 1.7435739 * 2.2953284 * 3.0128743 2.7204350 * 5 H 0.0000000 2.6706226 * 2.3670595 * 3.0537344 6 H 2.6706226 * 0.0000000 1.7641718 * 1.7332317 * 7 H 2.3670595 * 1.7641718 * 0.0000000 1.7695134 * 8 H 3.0537344 1.7332317 * 1.7695134 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.95% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08289487E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 251.99%, TOTAL = 95.11% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.300877559 -78.300877559 0.029683159 0.012602779 0.000000000 1.000000000 2 1 0 -78.302814742 -0.001937183 0.013119621 0.004021151 0.000000000 1.000000000 3 2 0 -78.303023984 -0.000209242 0.000483984 0.000195880 0.000000000 1.000000000 4 3 0 -78.303024365 -0.000000380 0.000184379 0.000047571 0.000000000 1.000000000 5 4 0 -78.303024391 -0.000000026 0.000010404 0.000005003 0.000000000 1.000000000 6 5 0 -78.303024391 0.000000000 0.000001780 0.000000930 0.000000000 1.000000000 7 6 0 -78.303024391 0.000000000 0.000000412 0.000000191 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3030243913 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.02% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.99% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 249.69%, TOTAL = 95.15% NSERCH= 3 ENERGY= -78.3030244 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0037845 -0.0013917 0.0023188 2 C 6.0 0.0064113 0.0041449 0.0073645 3 H 1.0 -0.0004565 -0.0003822 -0.0034505 4 H 1.0 0.0026181 -0.0021542 0.0027375 5 H 1.0 0.0015982 0.0009230 -0.0024477 6 H 1.0 -0.0055431 0.0051199 -0.0016855 7 H 1.0 -0.0027944 -0.0017560 -0.0013588 8 H 1.0 0.0019508 -0.0045037 -0.0034782 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5445923 0.0000323 2 STRETCH 3 1 1.0837593 -0.0015410 3 BEND 3 1 2 112.5607188 0.0023128 4 STRETCH 4 1 1.0822712 -0.0033062 5 BEND 4 1 2 109.5624212 -0.0032552 6 TORSION 4 1 2 3 120.0729222 0.0045295 7 STRETCH 5 1 1.0828020 -0.0025011 8 BEND 5 1 2 110.3213052 -0.0016074 9 TORSION 5 1 2 3 -122.0357224 -0.0030490 10 STRETCH 6 2 1.0829433 -0.0029834 11 BEND 6 2 1 107.8006121 -0.0099140 12 TORSION 6 2 1 3 -148.8431845 0.0102012 13 STRETCH 7 2 1.0833671 -0.0013620 14 BEND 7 2 1 110.9157253 -0.0050652 15 TORSION 7 2 1 3 91.8367200 0.0041733 16 STRETCH 8 2 1.0821835 -0.0030622 17 BEND 8 2 1 112.9401301 0.0069658 18 TORSION 8 2 1 3 -31.6409370 -0.0073443 MAXIMUM GRADIENT = 0.0102012 RMS GRADIENT = 0.0048219 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0039655750 PREDICTED ENERGY CHANGE WAS -0.0039685814 RATIO= 0.999 GDIIS STEP HAS LENGTH = 0.075516 RADIUS OF STEP TAKEN= 0.07552 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00061129 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000014 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7721226966 -0.0007674884 0.0046479373 C 6.0 0.7724625247 0.0022945127 -0.0014546054 H 1.0 -1.1754816557 0.9067481114 0.4394224782 H 1.0 -1.1556161149 -0.0661695505 -1.0092157402 H 1.0 -1.1572048375 -0.8513035087 0.5576777329 H 1.0 1.1425476294 -0.5577585113 -0.8570198404 H 1.0 1.1760641270 -0.4608328805 0.8945068148 H 1.0 1.1656445768 1.0111343999 -0.0633938320 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9188716 1.5446003 2 STRETCH 3 1 2.0486862 1.0841180 3 BEND 3 1 2 1.9519410 111.8379795 4 STRETCH 4 1 2.0521279 1.0859393 5 BEND 4 1 2 1.9279103 110.4611212 6 TORSION 4 1 2 3 2.0793800 119.1396969 7 STRETCH 5 1 2.0506287 1.0851459 8 BEND 5 1 2 1.9373825 111.0038404 9 TORSION 5 1 2 3 -2.1209177 -121.5196306 10 STRETCH 6 2 2.0550407 1.0874807 11 BEND 6 2 1 1.9202646 110.0230561 12 TORSION 6 2 1 3 -2.5967897 -148.7850921 13 STRETCH 7 2 2.0528794 1.0863370 14 BEND 7 2 1 1.9470276 111.5564634 15 TORSION 7 2 1 3 1.6028531 91.8367200 16 STRETCH 8 2 2.0494483 1.0845213 17 BEND 8 2 1 1.9440058 111.3833292 18 TORSION 8 2 1 3 -0.5048297 -28.9246084 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5446003 H 1 1.0841180 2 111.8379795 H 1 1.0859393 2 110.4611212 3 119.1396969 0 H 1 1.0851459 2 111.0038404 3 -121.5196306 0 H 2 1.0874807 1 110.0230561 3 -148.7850921 0 H 2 1.0863370 1 111.5564634 3 91.8367200 0 H 2 1.0845213 1 111.3833292 3 -28.9246084 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5446003 * 1.0841180 * 1.0859393 * 2 C 1.5446003 * 0.0000000 2.1924633 * 2.1766389 * 3 H 1.0841180 * 2.1924633 * 0.0000000 1.7451407 * 4 H 1.0859393 * 2.1766389 * 1.7451407 * 0.0000000 5 H 1.0851459 * 2.1828593 * 1.7621191 * 1.7525961 * 6 H 2.1722506 * 1.0874807 * 3.0329527 2.3550753 * 7 H 2.1906485 * 1.0863370 * 2.7581057 * 3.0358938 8 H 2.1871253 * 1.0845213 * 2.3967880 * 2.7282621 * H H H H 1 C 1.0851459 * 2.1722506 * 2.1906485 * 2.1871253 * 2 C 2.1828593 * 1.0874807 * 1.0863370 * 1.0845213 * 3 H 1.7621191 * 3.0329527 2.7581057 * 2.3967880 * 4 H 1.7525961 * 2.3550753 * 3.0358938 2.7282621 * 5 H 0.0000000 2.7159527 * 2.3895743 * 3.0413869 6 H 2.7159527 * 0.0000000 1.7545266 * 1.7583517 * 7 H 2.3895743 * 1.7545266 * 0.0000000 1.7562374 * 8 H 3.0413869 1.7583517 * 1.7562374 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.12% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07835145E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9086 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.04% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303441052 -78.303441052 0.009033151 0.005219108 0.000000000 1.000000000 2 1 0 -78.303643879 -0.000202827 0.004339995 0.001780177 0.000000000 1.000000000 3 2 0 -78.303667525 -0.000023645 0.000141348 0.000098126 0.000000000 1.000000000 4 3 0 -78.303667589 -0.000000065 0.000050425 0.000020652 0.000000000 1.000000000 5 4 0 -78.303667593 -0.000000004 0.000002449 0.000001293 0.000000000 1.000000000 6 5 0 -78.303667593 0.000000000 0.000000687 0.000000319 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3036675929 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.97% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 211.43%, TOTAL = 95.08% NSERCH= 4 ENERGY= -78.3036676 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0005463 0.0004643 0.0037309 2 C 6.0 0.0006387 0.0032332 0.0017681 3 H 1.0 -0.0009132 -0.0002214 -0.0040104 4 H 1.0 -0.0003419 -0.0003457 0.0002868 5 H 1.0 0.0002584 0.0000898 -0.0004562 6 H 1.0 -0.0006855 -0.0005325 -0.0018140 7 H 1.0 0.0013783 -0.0015687 -0.0007997 8 H 1.0 0.0002114 -0.0011189 0.0012944 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5446003 0.0015412 2 STRETCH 3 1 1.0841180 -0.0014539 3 BEND 3 1 2 111.8379795 0.0031751 4 STRETCH 4 1 1.0859393 -0.0001262 5 BEND 4 1 2 110.4611212 0.0008495 6 TORSION 4 1 2 3 119.1396969 0.0006969 7 STRETCH 5 1 1.0851459 -0.0003946 8 BEND 5 1 2 111.0038404 -0.0002613 9 TORSION 5 1 2 3 -121.5196306 -0.0006379 10 STRETCH 6 2 1.0874807 0.0014681 11 BEND 6 2 1 110.0230561 -0.0025855 12 TORSION 6 2 1 3 -148.7850921 0.0010679 13 STRETCH 7 2 1.0863370 0.0005213 14 BEND 7 2 1 111.5564634 0.0026195 15 TORSION 7 2 1 3 91.8367200 0.0033617 16 STRETCH 8 2 1.0845213 -0.0010380 17 BEND 8 2 1 111.3833292 0.0012822 18 TORSION 8 2 1 3 -28.9246084 0.0023396 MAXIMUM GRADIENT = 0.0031751 RMS GRADIENT = 0.0015227 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0006432016 PREDICTED ENERGY CHANGE WAS -0.0006253617 RATIO= 1.029 GDIIS STEP HAS LENGTH = 0.026514 RADIUS OF STEP TAKEN= 0.02651 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007044 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000022 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.02% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7714281480 -0.0021701287 0.0045191758 C 6.0 0.7708180645 0.0027867070 -0.0018460799 H 1.0 -1.1605279575 0.9110978788 0.4455099127 H 1.0 -1.1533107671 -0.0594820745 -1.0106807915 H 1.0 -1.1572019268 -0.8518685448 0.5592634911 H 1.0 1.1511940260 -0.5586109753 -0.8495356542 H 1.0 1.1679870816 -0.4631360219 0.8940266505 H 1.0 1.1591237030 1.0146583234 -0.0704116354 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9144628 1.5422673 2 STRETCH 3 1 2.0527071 1.0862458 3 BEND 3 1 2 1.9360374 110.9267739 4 STRETCH 4 1 2.0525505 1.0861630 5 BEND 4 1 2 1.9261222 110.3586737 6 TORSION 4 1 2 3 2.0737988 118.8199204 7 STRETCH 5 1 2.0515064 1.0856105 8 BEND 5 1 2 1.9390338 111.0984540 9 TORSION 5 1 2 3 -2.1159600 -121.2355787 10 STRETCH 6 2 2.0514027 1.0855555 11 BEND 6 2 1 1.9304536 110.6068434 12 TORSION 6 2 1 3 -2.6055002 -149.2841663 13 STRETCH 7 2 2.0505184 1.0850876 14 BEND 7 2 1 1.9403854 111.1758927 15 TORSION 7 2 1 3 1.6028531 91.8367200 16 STRETCH 8 2 2.0522171 1.0859865 17 BEND 8 2 1 1.9399332 111.1499871 18 TORSION 8 2 1 3 -0.5140479 -29.4527729 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5422673 H 1 1.0862458 2 110.9267739 H 1 1.0861630 2 110.3586737 3 118.8199204 0 H 1 1.0856105 2 111.0984540 3 -121.2355787 0 H 2 1.0855555 1 110.6068434 3 -149.2841663 0 H 2 1.0850876 1 111.1758927 3 91.8367200 0 H 2 1.0859865 1 111.1499871 3 -29.4527729 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5422673 * 1.0862458 * 1.0861630 * 2 C 1.5422673 * 0.0000000 2.1806545 * 2.1734527 * 3 H 1.0862458 * 2.1806545 * 0.0000000 1.7500197 * 4 H 1.0861630 * 2.1734527 * 1.7500197 * 0.0000000 5 H 1.0856105 * 2.1823246 * 1.7666357 * 1.7585837 * 6 H 2.1761232 * 1.0855555 * 3.0300570 2.3634381 * 7 H 2.1828982 * 1.0850876 * 2.7407423 * 3.0297311 8 H 2.1832511 * 1.0859865 * 2.3785886 * 2.7175792 * H H H H 1 C 1.0856105 * 2.1761232 * 2.1828982 * 2.1832511 * 2 C 2.1823246 * 1.0855555 * 1.0850876 * 1.0859865 * 3 H 1.7666357 * 3.0300570 2.7407423 * 2.3785886 * 4 H 1.7585837 * 2.3634381 * 3.0297311 2.7175792 * 5 H 0.0000000 2.7201851 * 2.3811097 * 3.0406871 6 H 2.7201851 * 0.0000000 1.7462551 * 1.7556405 * 7 H 2.3811097 * 1.7462551 * 0.0000000 1.7646801 * 8 H 3.0406871 1.7556405 * 1.7646801 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.99% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07947649E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 190.59%, TOTAL = 95.12% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303711204 -78.303711204 0.003018748 0.001208205 0.000000000 1.000000000 2 1 0 -78.303732760 -0.000021556 0.001434052 0.000408381 0.000000000 1.000000000 3 2 0 -78.303735237 -0.000002477 0.000055226 0.000028103 0.000000000 1.000000000 4 3 0 -78.303735245 -0.000000008 0.000012338 0.000006048 0.000000000 1.000000000 5 4 0 -78.303735245 0.000000000 0.000001078 0.000000550 0.000000000 1.000000000 6 5 0 -78.303735245 0.000000000 0.000000285 0.000000118 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3037352453 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.03% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.01% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 247.68%, TOTAL = 95.16% NSERCH= 5 ENERGY= -78.3037352 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0003640 -0.0024653 0.0032472 2 C 6.0 -0.0008369 0.0027901 0.0016822 3 H 1.0 0.0001875 0.0020536 -0.0028591 4 H 1.0 0.0005245 -0.0000612 -0.0003752 5 H 1.0 0.0004711 -0.0003018 0.0003131 6 H 1.0 0.0000034 0.0003381 0.0003596 7 H 1.0 0.0000172 -0.0029053 -0.0022489 8 H 1.0 -0.0000027 0.0005517 -0.0001190 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5422673 -0.0008152 2 STRETCH 3 1 1.0862458 0.0004987 3 BEND 3 1 2 110.9267739 -0.0008440 4 STRETCH 4 1 1.0861630 0.0001695 5 BEND 4 1 2 110.3586737 -0.0012803 6 TORSION 4 1 2 3 118.8199204 0.0000813 7 STRETCH 5 1 1.0856105 0.0002288 8 BEND 5 1 2 111.0984540 -0.0012120 9 TORSION 5 1 2 3 -121.2355787 0.0001881 10 STRETCH 6 2 1.0855555 -0.0004545 11 BEND 6 2 1 110.6068434 0.0003570 12 TORSION 6 2 1 3 -149.2841663 0.0001582 13 STRETCH 7 2 1.0850876 -0.0006030 14 BEND 7 2 1 111.1758927 0.0005166 15 TORSION 7 2 1 3 91.8367200 0.0069129 16 STRETCH 8 2 1.0859865 0.0005206 17 BEND 8 2 1 111.1499871 -0.0004142 18 TORSION 8 2 1 3 -29.4527729 -0.0001575 MAXIMUM GRADIENT = 0.0012803 RMS GRADIENT = 0.0005922 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000676523 PREDICTED ENERGY CHANGE WAS -0.0000809085 RATIO= 0.836 GDIIS STEP HAS LENGTH = 0.008098 RADIUS OF STEP TAKEN= 0.00810 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000687 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.15% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7714089380 -0.0024016638 0.0045361501 C 6.0 0.7716409640 0.0032189174 -0.0019336726 H 1.0 -1.1628411418 0.9094159489 0.4453996591 H 1.0 -1.1577400612 -0.0588269430 -1.0087779115 H 1.0 -1.1612187976 -0.8509969250 0.5576259761 H 1.0 1.1515153502 -0.5598353869 -0.8491847065 H 1.0 1.1667321508 -0.4636312395 0.8951322783 H 1.0 1.1607898057 1.0141437237 -0.0711824812 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9159867 1.5430737 2 STRETCH 3 1 2.0518903 1.0858136 3 BEND 3 1 2 1.9381369 111.0470661 4 STRETCH 4 1 2.0521077 1.0859286 5 BEND 4 1 2 1.9305379 110.6116762 6 TORSION 4 1 2 3 2.0732534 118.7886678 7 STRETCH 5 1 2.0510050 1.0853451 8 BEND 5 1 2 1.9435019 111.3544542 9 TORSION 5 1 2 3 -2.1162713 -121.2534114 10 STRETCH 6 2 2.0520451 1.0858955 11 BEND 6 2 1 1.9296522 110.5609271 12 TORSION 6 2 1 3 -2.6076416 -149.4068560 13 STRETCH 7 2 2.0517008 1.0857133 14 BEND 7 2 1 1.9378468 111.0304440 15 TORSION 7 2 1 3 1.6028531 91.8367200 16 STRETCH 8 2 2.0512028 1.0854498 17 BEND 8 2 1 1.9413893 111.2334154 18 TORSION 8 2 1 3 -0.5151666 -29.5168697 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5430737 H 1 1.0858136 2 111.0470661 H 1 1.0859286 2 110.6116762 3 118.7886678 0 H 1 1.0853451 2 111.3544542 3 -121.2534114 0 H 2 1.0858955 1 110.5609271 3 -149.4068560 0 H 2 1.0857133 1 111.0304440 3 91.8367200 0 H 2 1.0854498 1 111.2334154 3 -29.5168697 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5430737 * 1.0858136 * 1.0859286 * 2 C 1.5430737 * 0.0000000 2.1825492 * 2.1771762 * 3 H 1.0858136 * 2.1825492 * 0.0000000 1.7470411 * 4 H 1.0859286 * 2.1771762 * 1.7470411 * 0.0000000 5 H 1.0853451 * 2.1860326 * 1.7639872 * 1.7553252 * 6 H 2.1765131 * 1.0858955 * 3.0316487 2.3683623 * 7 H 2.1822660 * 1.0857133 * 2.7412460 * 3.0318166 8 H 2.1846029 * 1.0854498 * 2.3826636 * 2.7213842 * H H H H 1 C 1.0853451 * 2.1765131 * 2.1822660 * 2.1846029 * 2 C 2.1860326 * 1.0858955 * 1.0857133 * 1.0854498 * 3 H 1.7639872 * 3.0316487 2.7412460 * 2.3826636 * 4 H 1.7553252 * 2.3683623 * 3.0318166 2.7213842 * 5 H 0.0000000 2.7226147 * 2.3839711 * 3.0439898 6 H 2.7226147 * 0.0000000 1.7470342 * 1.7557858 * 7 H 2.3839711 * 1.7470342 * 0.0000000 1.7656779 * 8 H 3.0439898 1.7557858 * 1.7656779 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07899913E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.06% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303740539 -78.303740539 0.000792346 0.000320130 0.000000000 1.000000000 2 1 0 -78.303741758 -0.000001219 0.000250642 0.000081494 0.000000000 1.000000000 3 2 0 -78.303741848 -0.000000090 0.000016262 0.000011140 0.000000000 1.000000000 4 3 0 -78.303741849 -0.000000001 0.000004335 0.000002158 0.000000000 1.000000000 5 4 0 -78.303741849 0.000000000 0.000000432 0.000000344 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3037418489 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.00% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.97% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 228.92%, TOTAL = 95.12% NSERCH= 6 ENERGY= -78.3037418 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003865 -0.0027670 0.0034590 2 C 6.0 0.0001960 0.0042846 0.0014057 3 H 1.0 -0.0001586 0.0014880 -0.0031822 4 H 1.0 -0.0001684 -0.0000615 0.0002108 5 H 1.0 -0.0002490 0.0001300 -0.0001037 6 H 1.0 0.0000428 0.0001379 0.0001420 7 H 1.0 -0.0000257 -0.0032780 -0.0017464 8 H 1.0 -0.0000236 0.0000660 -0.0001852 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5430737 0.0001955 2 STRETCH 3 1 1.0858136 0.0000147 3 BEND 3 1 2 111.0470661 0.0002957 4 STRETCH 4 1 1.0859286 -0.0001336 5 BEND 4 1 2 110.6116762 0.0004747 6 TORSION 4 1 2 3 118.7886678 0.0001386 7 STRETCH 5 1 1.0853451 -0.0000651 8 BEND 5 1 2 111.3544542 0.0005985 9 TORSION 5 1 2 3 -121.2534114 -0.0000312 10 STRETCH 6 2 1.0858955 -0.0001673 11 BEND 6 2 1 110.5609271 0.0002224 12 TORSION 6 2 1 3 -149.4068560 0.0000684 13 STRETCH 7 2 1.0857133 -0.0000428 14 BEND 7 2 1 111.0304440 -0.0000330 15 TORSION 7 2 1 3 91.8367200 0.0071124 16 STRETCH 8 2 1.0854498 0.0000648 17 BEND 8 2 1 111.2334154 -0.0001014 18 TORSION 8 2 1 3 -29.5168697 -0.0003451 MAXIMUM GRADIENT = 0.0005985 RMS GRADIENT = 0.0002322 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000066036 PREDICTED ENERGY CHANGE WAS -0.0000093469 RATIO= 0.707 GDIIS STEP HAS LENGTH = 0.002829 RADIUS OF STEP TAKEN= 0.00283 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000083 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.10% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7714545374 -0.0023690872 0.0045480788 C 6.0 0.7714954902 0.0032280395 -0.0019960910 H 1.0 -1.1623266494 0.9097066866 0.4451456497 H 1.0 -1.1566369550 -0.0589248072 -1.0093565940 H 1.0 -1.1596141823 -0.8514133437 0.5582333046 H 1.0 1.1506589556 -0.5601714978 -0.8496849250 H 1.0 1.1665221303 -0.4634068777 0.8954122556 H 1.0 1.1609090837 1.0139825191 -0.0701357043 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9157984 1.5429741 2 STRETCH 3 1 2.0517148 1.0857207 3 BEND 3 1 2 1.9376496 111.0191450 4 STRETCH 4 1 2.0523911 1.0860786 5 BEND 4 1 2 1.9293051 110.5410406 6 TORSION 4 1 2 3 2.0730008 118.7741958 7 STRETCH 5 1 2.0511246 1.0854084 8 BEND 5 1 2 1.9418652 111.2606790 9 TORSION 5 1 2 3 -2.1163948 -121.2604893 10 STRETCH 6 2 2.0525595 1.0861677 11 BEND 6 2 1 1.9289084 110.5183128 12 TORSION 6 2 1 3 -2.6073284 -149.3889119 13 STRETCH 7 2 2.0520163 1.0858803 14 BEND 7 2 1 1.9376873 111.0213056 15 TORSION 7 2 1 3 1.6028531 91.8367200 16 STRETCH 8 2 2.0509498 1.0853159 17 BEND 8 2 1 1.9416820 111.2501853 18 TORSION 8 2 1 3 -0.5137053 -29.4331451 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5429741 H 1 1.0857207 2 111.0191450 H 1 1.0860786 2 110.5410406 3 118.7741958 0 H 1 1.0854084 2 111.2606790 3 -121.2604893 0 H 2 1.0861677 1 110.5183128 3 -149.3889119 0 H 2 1.0858803 1 111.0213056 3 91.8367200 0 H 2 1.0853159 1 111.2501853 3 -29.4331451 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5429741 * 1.0857207 * 1.0860786 * 2 C 1.5429741 * 0.0000000 2.1820420 * 2.1763118 * 3 H 1.0857207 * 2.1820420 * 0.0000000 1.7475286 * 4 H 1.0860786 * 2.1763118 * 1.7475286 * 0.0000000 5 H 1.0854084 * 2.1848234 * 1.7647493 * 1.7565264 * 6 H 2.1760923 * 1.0861677 * 3.0310115 2.3665075 * 7 H 2.1821889 * 1.0858803 * 2.7407513 * 3.0313064 8 H 2.1846229 * 1.0853159 * 2.3819766 * 2.7210817 * H H H H 1 C 1.0854084 * 2.1760923 * 2.1821889 * 2.1846229 * 2 C 2.1848234 * 1.0861677 * 1.0858803 * 1.0853159 * 3 H 1.7647493 * 3.0310115 2.7407513 * 2.3819766 * 4 H 1.7565264 * 2.3665075 * 3.0313064 2.7210817 * 5 H 0.0000000 2.7211059 * 2.3822571 * 3.0429225 6 H 2.7211059 * 0.0000000 1.7478499 * 1.7566340 * 7 H 2.3822571 * 1.7478499 * 0.0000000 1.7649345 * 8 H 3.0429225 1.7566340 * 1.7649345 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.09% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07905785E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.00% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303742838 -78.303742838 0.000226526 0.000112793 0.000000000 1.000000000 2 1 0 -78.303742974 -0.000000136 0.000088758 0.000027413 0.000000000 1.000000000 3 2 0 -78.303742986 -0.000000012 0.000005643 0.000002690 0.000000000 1.000000000 4 3 0 -78.303742986 0.000000000 0.000001914 0.000000786 0.000000000 1.000000000 5 4 0 -78.303742986 0.000000000 0.000000154 0.000000060 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3037429864 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 353.77%, TOTAL = 95.19% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.07% NSERCH= 7 ENERGY= -78.3037430 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000439 -0.0026791 0.0035812 2 C 6.0 0.0000167 0.0044910 0.0012765 3 H 1.0 0.0000082 0.0015010 -0.0032240 4 H 1.0 -0.0000037 -0.0000039 -0.0000300 5 H 1.0 0.0000022 -0.0000064 0.0000340 6 H 1.0 -0.0000271 -0.0000637 -0.0001107 7 H 1.0 0.0000221 -0.0031992 -0.0015503 8 H 1.0 -0.0000624 -0.0000398 0.0000233 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5429741 -0.0000448 2 STRETCH 3 1 1.0857207 -0.0000503 3 BEND 3 1 2 111.0191450 -0.0000203 4 STRETCH 4 1 1.0860786 0.0000295 5 BEND 4 1 2 110.5410406 -0.0000149 6 TORSION 4 1 2 3 118.7741958 0.0000043 7 STRETCH 5 1 1.0854084 0.0000216 8 BEND 5 1 2 111.2606790 -0.0000217 9 TORSION 5 1 2 3 -121.2604893 0.0000478 10 STRETCH 6 2 1.0861677 0.0001100 11 BEND 6 2 1 110.5183128 -0.0001433 12 TORSION 6 2 1 3 -149.3889119 0.0000166 13 STRETCH 7 2 1.0858803 0.0001016 14 BEND 7 2 1 111.0213056 -0.0000425 15 TORSION 7 2 1 3 91.8367200 0.0068068 16 STRETCH 8 2 1.0853159 -0.0000609 17 BEND 8 2 1 111.2501853 -0.0000893 18 TORSION 8 2 1 3 -29.4331451 0.0000390 MAXIMUM GRADIENT = 0.0001433 RMS GRADIENT = 0.0000613 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000011376 PREDICTED ENERGY CHANGE WAS -0.0000012802 RATIO= 0.889 GDIIS STEP HAS LENGTH = 0.000705 RADIUS OF STEP TAKEN= 0.00070 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.05% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7715030492 -0.0023714783 0.0045640656 C 6.0 0.7714847801 0.0032206058 -0.0020063867 H 1.0 -1.1623975793 0.9097532425 0.4451809393 H 1.0 -1.1566772736 -0.0589021130 -1.0093143203 H 1.0 -1.1596381575 -0.8514726898 0.5581318247 H 1.0 1.1510402995 -0.5600517915 -0.8494528012 H 1.0 1.1666205567 -0.4633326255 0.8952563768 H 1.0 1.1612696816 1.0138956383 -0.0702557951 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9158700 1.5430120 2 STRETCH 3 1 2.0518225 1.0857777 3 BEND 3 1 2 1.9376618 111.0198441 4 STRETCH 4 1 2.0523368 1.0860499 5 BEND 4 1 2 1.9292899 110.5401696 6 TORSION 4 1 2 3 2.0729693 118.7723934 7 STRETCH 5 1 2.0510790 1.0853843 8 BEND 5 1 2 1.9418557 111.2601364 9 TORSION 5 1 2 3 -2.1165382 -121.2687059 10 STRETCH 6 2 2.0523362 1.0860495 11 BEND 6 2 1 1.9293500 110.5436137 12 TORSION 6 2 1 3 -2.6073521 -149.3902718 13 STRETCH 7 2 2.0517976 1.0857646 14 BEND 7 2 1 1.9378234 111.0291019 15 TORSION 7 2 1 3 1.6028531 91.8367200 16 STRETCH 8 2 2.0510749 1.0853821 17 BEND 8 2 1 1.9420233 111.2697400 18 TORSION 8 2 1 3 -0.5138015 -29.4386557 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5430120 H 1 1.0857777 2 111.0198441 H 1 1.0860499 2 110.5401696 3 118.7723934 0 H 1 1.0853843 2 111.2601364 3 -121.2687059 0 H 2 1.0860495 1 110.5436137 3 -149.3902718 0 H 2 1.0857646 1 111.0291019 3 91.8367200 0 H 2 1.0853821 1 111.2697400 3 -29.4386557 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5430120 * 1.0857777 * 1.0860499 * 2 C 1.5430120 * 0.0000000 2.1821272 * 2.1763128 * 3 H 1.0857777 * 2.1821272 * 0.0000000 1.7475361 * 4 H 1.0860499 * 2.1763128 * 1.7475361 * 0.0000000 5 H 1.0853843 * 2.1848321 * 1.7648463 * 1.7564351 * 6 H 2.1763559 * 1.0860495 * 3.0312371 2.3669109 * 7 H 2.1822330 * 1.0857646 * 2.7408499 * 3.0312813 8 H 2.1849502 * 1.0853821 * 2.3824253 * 2.7213239 * H H H H 1 C 1.0853843 * 2.1763559 * 2.1822330 * 2.1849502 * 2 C 2.1848321 * 1.0860495 * 1.0857646 * 1.0853821 * 3 H 1.7648463 * 3.0312371 2.7408499 * 2.3824253 * 4 H 1.7564351 * 2.3669109 * 3.0312813 2.7213239 * 5 H 0.0000000 2.7212967 * 2.3823907 * 3.0432028 6 H 2.7212967 * 0.0000000 1.7474574 * 1.7562924 * 7 H 2.3823907 * 1.7474574 * 0.0000000 1.7647792 * 8 H 3.0432028 1.7562924 * 1.7647792 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.04% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07905195E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.27%, TOTAL = 95.19% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303743048 -78.303743048 0.000062488 0.000025190 0.000000000 1.000000000 2 1 0 -78.303743055 -0.000000007 0.000020002 0.000005530 0.000000000 1.000000000 3 2 0 -78.303743055 0.000000000 0.000001415 0.000000869 0.000000000 1.000000000 4 3 0 -78.303743055 0.000000000 0.000000406 0.000000156 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3037430550 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.15% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.12% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.03% NSERCH= 8 ENERGY= -78.3037431 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000112 -0.0027348 0.0035921 2 C 6.0 -0.0000355 0.0043419 0.0012777 3 H 1.0 -0.0000136 0.0015493 -0.0032117 4 H 1.0 0.0000026 -0.0000067 -0.0000001 5 H 1.0 0.0000060 0.0000021 0.0000068 6 H 1.0 0.0000137 0.0000195 0.0000000 7 H 1.0 0.0000178 -0.0031580 -0.0016611 8 H 1.0 0.0000200 -0.0000134 -0.0000039 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5430120 0.0000220 2 STRETCH 3 1 1.0857777 0.0000031 3 BEND 3 1 2 111.0198441 -0.0000150 4 STRETCH 4 1 1.0860499 -0.0000005 5 BEND 4 1 2 110.5401696 -0.0000053 6 TORSION 4 1 2 3 118.7723934 0.0000129 7 STRETCH 5 1 1.0853843 -0.0000004 8 BEND 5 1 2 111.2601364 -0.0000129 9 TORSION 5 1 2 3 -121.2687059 0.0000131 10 STRETCH 6 2 1.0860495 -0.0000053 11 BEND 6 2 1 110.5436137 0.0000343 12 TORSION 6 2 1 3 -149.3902718 0.0000310 13 STRETCH 7 2 1.0857646 -0.0000092 14 BEND 7 2 1 111.0291019 0.0000368 15 TORSION 7 2 1 3 91.8367200 0.0068336 16 STRETCH 8 2 1.0853821 -0.0000050 17 BEND 8 2 1 111.2697400 0.0000480 18 TORSION 8 2 1 3 -29.4386557 -0.0000089 MAXIMUM GRADIENT = 0.0000480 RMS GRADIENT = 0.0000201 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7715030492 -0.0023714783 0.0045640656 C 6.0 0.7714847801 0.0032206058 -0.0020063867 H 1.0 -1.1623975793 0.9097532425 0.4451809393 H 1.0 -1.1566772736 -0.0589021130 -1.0093143203 H 1.0 -1.1596381575 -0.8514726898 0.5581318247 H 1.0 1.1510402995 -0.5600517915 -0.8494528012 H 1.0 1.1666205567 -0.4633326255 0.8952563768 H 1.0 1.1612696816 1.0138956383 -0.0702557951 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9158700 1.5430120 2 STRETCH 3 1 2.0518225 1.0857777 3 BEND 3 1 2 1.9376618 111.0198441 4 STRETCH 4 1 2.0523368 1.0860499 5 BEND 4 1 2 1.9292899 110.5401696 6 TORSION 4 1 2 3 2.0729693 118.7723934 7 STRETCH 5 1 2.0510790 1.0853843 8 BEND 5 1 2 1.9418557 111.2601364 9 TORSION 5 1 2 3 -2.1165382 -121.2687059 10 STRETCH 6 2 2.0523362 1.0860495 11 BEND 6 2 1 1.9293500 110.5436137 12 TORSION 6 2 1 3 -2.6073521 -149.3902718 13 STRETCH 7 2 2.0517976 1.0857646 14 BEND 7 2 1 1.9378234 111.0291019 15 TORSION 7 2 1 3 1.6028531 91.8367200 16 STRETCH 8 2 2.0510749 1.0853821 17 BEND 8 2 1 1.9420233 111.2697400 18 TORSION 8 2 1 3 -0.5138015 -29.4386557 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5430120 H 1 1.0857777 2 111.0198441 H 1 1.0860499 2 110.5401696 3 118.7723934 0 H 1 1.0853843 2 111.2601364 3 -121.2687059 0 H 2 1.0860495 1 110.5436137 3 -149.3902718 0 H 2 1.0857646 1 111.0291019 3 91.8367200 0 H 2 1.0853821 1 111.2697400 3 -29.4386557 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5430120 * 1.0857777 * 1.0860499 * 2 C 1.5430120 * 0.0000000 2.1821272 * 2.1763128 * 3 H 1.0857777 * 2.1821272 * 0.0000000 1.7475361 * 4 H 1.0860499 * 2.1763128 * 1.7475361 * 0.0000000 5 H 1.0853843 * 2.1848321 * 1.7648463 * 1.7564351 * 6 H 2.1763559 * 1.0860495 * 3.0312371 2.3669109 * 7 H 2.1822330 * 1.0857646 * 2.7408499 * 3.0312813 8 H 2.1849502 * 1.0853821 * 2.3824253 * 2.7213239 * H H H H 1 C 1.0853843 * 2.1763559 * 2.1822330 * 2.1849502 * 2 C 2.1848321 * 1.0860495 * 1.0857646 * 1.0853821 * 3 H 1.7648463 * 3.0312371 2.7408499 * 2.3824253 * 4 H 1.7564351 * 2.3669109 * 3.0312813 2.7213239 * 5 H 0.0000000 2.7212967 * 2.3823907 * 3.0432028 6 H 2.7212967 * 0.0000000 1.7474574 * 1.7562924 * 7 H 2.3823907 * 1.7474574 * 0.0000000 1.7647792 * 8 H 3.0432028 1.7562924 * 1.7647792 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2072349731 ELECTRONIC ENERGY = -120.5109780281 TOTAL ENERGY = -78.3037430550 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0348 -11.0345 -0.9793 -0.8130 -0.5729 A A A A A 1 C 1 S -0.714373 -0.688216 0.165406 0.145594 -0.000607 2 C 1 S -0.031105 -0.022175 -0.454918 -0.437162 0.002051 3 C 1 X -0.002524 0.003382 -0.056751 0.148091 0.000474 4 C 1 Y -0.000037 -0.000013 -0.000552 -0.000514 -0.379301 5 C 1 Z 0.000076 0.000048 0.001540 0.001030 0.125515 6 C 2 S 0.687483 -0.715078 0.165405 -0.145592 0.000604 7 C 2 S 0.030233 -0.023350 -0.454911 0.437158 -0.002041 8 C 2 X -0.002651 -0.003284 0.056744 0.148129 0.000468 9 C 2 Y -0.000068 0.000048 0.001264 -0.001302 -0.378380 10 C 2 Z -0.000023 0.000050 0.000595 -0.001340 0.128077 11 H 3 S 0.005122 0.004809 -0.112047 -0.169136 -0.223175 12 H 4 S 0.005130 0.004815 -0.112449 -0.168746 -0.079145 13 H 5 S 0.005121 0.004801 -0.112105 -0.168862 0.302377 14 H 6 S -0.004942 0.005008 -0.112447 0.168752 0.078205 15 H 7 S -0.004934 0.005002 -0.112045 0.169148 0.223790 16 H 8 S -0.004933 0.004994 -0.112101 0.168873 -0.302069 6 7 8 9 10 -0.5696 -0.4713 -0.4616 -0.4572 0.6408 A A A A A 1 C 1 S 0.000732 -0.022133 -0.001217 0.000270 0.002028 2 C 1 S -0.002731 0.093804 0.005056 -0.000870 -0.013175 3 C 1 X 0.000746 0.539855 0.019199 0.000907 0.008249 4 C 1 Y -0.125424 0.014374 -0.387791 -0.125713 -0.172495 5 C 1 Z -0.380591 -0.003410 0.124670 -0.389167 -0.694959 6 C 2 S 0.000737 -0.022157 -0.001216 -0.000293 0.002125 7 C 2 S -0.002748 0.093897 0.005049 0.000967 -0.013737 8 C 2 X -0.003079 -0.539826 -0.019229 0.002865 -0.011744 9 C 2 Y -0.128922 -0.012628 0.384831 0.133811 -0.280433 10 C 2 Z -0.379333 0.008608 -0.133720 0.386531 -0.658877 11 H 3 S -0.220487 -0.134534 -0.280598 -0.274798 0.479908 12 H 4 S 0.304267 -0.139981 -0.104190 0.377366 -0.690064 13 H 5 S -0.084071 -0.156718 0.369576 -0.101363 0.229462 14 H 6 S 0.304440 -0.139715 -0.103147 -0.377824 -0.690502 15 H 7 S -0.219757 -0.134715 -0.281412 0.273959 0.478514 16 H 8 S -0.084964 -0.156766 0.369350 0.102316 0.231371 11 12 13 14 15 0.6462 0.6830 0.7364 0.7849 0.7981 A A A A A 1 C 1 S -0.006113 -0.100554 0.149618 -0.172380 0.037357 2 C 1 S 0.035949 0.578341 -0.969281 1.100934 -0.238676 3 C 1 X 0.033042 0.974938 0.442334 -0.225781 0.028116 4 C 1 Y -0.700187 0.032174 0.019132 0.054671 0.209737 5 C 1 Z 0.169195 0.006559 0.008948 0.159921 0.806645 6 C 2 S 0.006102 0.100770 0.149261 0.172555 -0.037402 7 C 2 S -0.035871 -0.579720 -0.967090 -1.102091 0.238968 8 C 2 X 0.033434 0.974194 -0.443461 -0.227385 0.023425 9 C 2 Y -0.661139 0.020158 -0.009196 -0.051805 -0.318415 10 C 2 Z 0.286056 -0.029451 0.021159 -0.159335 -0.770343 11 H 3 S 0.529132 0.025044 0.504195 -0.632662 -0.327479 12 H 4 S 0.136146 0.057919 0.527510 -0.397216 0.781760 13 H 5 S -0.680096 0.072772 0.533566 -0.574701 -0.122570 14 H 6 S -0.134245 -0.056744 0.526932 0.397894 -0.782279 15 H 7 S -0.530500 -0.024663 0.503555 0.633135 0.325502 16 H 8 S 0.679449 -0.072149 0.533055 0.575413 0.124570 16 0.8062 A 1 C 1 S -0.003182 2 C 1 S 0.020677 3 C 1 X -0.011055 4 C 1 Y 0.826505 5 C 1 Z -0.223833 6 C 2 S -0.003089 7 C 2 S 0.020084 8 C 2 X 0.011251 9 C 2 Y -0.794582 10 C 2 Z 0.318925 11 H 3 S -0.542065 12 H 4 S -0.139719 13 H 5 S 0.646645 14 H 6 S -0.137152 15 H 7 S -0.543247 16 H 8 S 0.646120 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.2336342984 TWO ELECTRON ENERGY = 67.7226562703 NUCLEAR REPULSION ENERGY = 42.2072349731 ------------------ TOTAL ENERGY = -78.3037430550 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7226562703 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.9087234229 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2072349731 ------------------ TOTAL POTENTIAL ENERGY = -155.9788321795 TOTAL KINETIC ENERGY = 77.6750891245 VIRIAL RATIO (V/T) = 2.0080933789 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.039780 0.963196 0.719973 0.577628 0.558003 2 0.962989 1.039987 0.719956 0.577678 0.557849 3 -0.000480 -0.000511 0.093087 0.141207 0.149857 4 -0.000480 -0.000512 0.093952 0.140577 0.018624 5 -0.000481 -0.000511 0.093002 0.140533 0.273680 6 -0.000442 -0.000551 0.093951 0.140593 0.018182 7 -0.000442 -0.000550 0.093084 0.141229 0.150681 8 -0.000443 -0.000549 0.092995 0.140556 0.273123 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.559260 0.835956 0.460989 0.461266 2 0.559078 0.835922 0.461147 0.461456 3 0.144065 0.047971 0.187571 0.178589 4 0.275687 0.051800 0.026212 0.335929 5 0.021175 0.064301 0.325059 0.024026 6 0.276002 0.051613 0.025694 0.336760 7 0.143107 0.048097 0.188661 0.177495 8 0.021625 0.064341 0.324667 0.024479 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98531 2 C 1 S 1.18196 1.01155 3 C 1 X 0.96302 0.99904 4 C 1 Y 1.01877 1.04369 5 C 1 Z 1.02030 1.04554 6 C 2 S 1.99201 1.98531 7 C 2 S 1.18195 1.01155 8 C 2 X 0.96302 0.99903 9 C 2 Y 1.01871 1.04363 10 C 2 Z 1.02037 1.04561 11 H 3 S 0.94136 0.97165 12 H 4 S 0.94179 0.97202 13 H 5 S 0.94078 0.97118 14 H 6 S 0.94180 0.97203 15 H 7 S 0.94136 0.97166 16 H 8 S 0.94079 0.97119 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7211068 2 0.3603851 4.7211369 3 0.3850071 -0.0202360 0.6239619 4 0.3846835 -0.0204654 -0.0227275 0.6257329 5 0.3856347 -0.0200766 -0.0216715 -0.0221789 0.6221052 6 -0.0204637 0.3846763 0.0017449 -0.0052742 0.0002736 7 -0.0202310 0.3850093 0.0002646 0.0017447 -0.0049870 8 -0.0200708 0.3856313 -0.0049868 0.0002737 0.0016848 6 7 8 6 0.6257627 7 -0.0227312 0.6239676 8 -0.0221870 -0.0216757 0.6221252 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176052 -0.176052 6.085129 -0.085129 2 C 6.176061 -0.176061 6.085140 -0.085140 3 H 0.941357 0.058643 0.971652 0.028348 4 H 0.941789 0.058211 0.972016 0.027984 5 H 0.940784 0.059216 0.971185 0.028815 6 H 0.941801 0.058199 0.972027 0.027973 7 H 0.941361 0.058639 0.971657 0.028343 8 H 0.940795 0.059205 0.971194 0.028806 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.543 1.006 1 3 1.086 0.985 1 4 1.086 0.985 1 5 1.085 0.985 2 6 1.086 0.985 2 7 1.086 0.985 2 8 1.085 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.996 0.996 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000040 -0.002163 -0.006493 0.006844 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 626.15%, TOTAL = 95.24% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3037430550 -1.115338673E-05-2.734761379E-03 3.592078546E-03-3.548187242E-05 4.341922766E-03 1.277722066E-03-1.356628560E-05 1.549313149E-03-3.211655790E-03 2.609550860E-06 -6.716034299E-06-6.666061855E-08 6.031442595E-06 2.137720643E-06 6.805060416E-06 1.372359412E-05 1.946993577E-05 2.409778033E-08 1.779138596E-05-3.157996247E-03 -1.661051521E-03 2.004556935E-05-1.336991160E-05-3.855798055E-06 -4.001338433E-05-2.162964611E-03-6.492864142E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 31.82997 COORD 2= 0.00000 HAS ENERGY VALUE -78.3037430550 C -0.7715030492 -0.0023714783 0.0045640656 C 0.7714847801 0.0032206058 -0.0020063867 H -1.1623975793 0.9097532425 0.4451809393 H -1.1566772736 -0.0589021130 -1.0093143203 H -1.1596381575 -0.8514726898 0.5581318247 H 1.1510402995 -0.5600517915 -0.8494528012 H 1.1666205567 -0.4633326255 0.8952563768 H 1.1612696816 1.0138956383 -0.0702557951 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.05300790 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00155005 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000628 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.6562816 94.8979440 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7661047849 -0.0007900133 -0.0006118267 C 6.0 0.7649084386 0.0392593798 0.0170681532 H 1.0 -1.1941359773 0.8328154101 0.6025048138 H 1.0 -1.1558541750 0.0932561963 -1.0404058042 H 1.0 -1.1453249862 -0.9595941877 0.4220994268 H 1.0 1.1929423775 -0.7946177759 -0.5856707806 H 1.0 1.1724888122 -0.6279712896 0.8111728473 H 1.0 1.1441286399 0.9980635541 -0.4056431004 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.6562816 94.8979440 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 94.8979440 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04814426E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.12% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.238102206 -78.238102206 0.069943547 0.036942730 0.000000000 1.000000000 2 1 0 -78.251447186 -0.013344979 0.040929804 0.012589320 0.000000000 1.000000000 3 2 0 -78.253339676 -0.001892490 0.002037733 0.001003851 0.000000000 1.000000000 4 3 0 -78.253355358 -0.000015682 0.001078103 0.000388274 0.000000000 1.000000000 5 4 0 -78.253357476 -0.000002118 0.000099831 0.000042118 0.000000000 1.000000000 6 5 0 -78.253357517 -0.000000041 0.000047732 0.000012186 0.000000000 1.000000000 7 6 0 -78.253357521 -0.000000004 0.000003320 0.000001919 0.000000000 1.000000000 8 7 0 -78.253357521 0.000000000 0.000001194 0.000000571 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2533575214 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.03% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 911.84%, TOTAL = 95.25% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% NSERCH= 0 ENERGY= -78.2533575 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0270075 0.0015745 0.0000330 2 C 6.0 -0.0273974 0.0852203 0.0326603 3 H 1.0 -0.0086044 0.0175527 0.0121234 4 H 1.0 -0.0073139 0.0007395 -0.0218264 5 H 1.0 -0.0078605 -0.0205744 0.0093200 6 H 1.0 0.0279347 -0.0305890 0.0475543 7 H 1.0 0.0044427 -0.0749049 -0.0420141 8 H 1.0 -0.0082086 0.0209813 -0.0378504 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0032048 2 STRETCH 3 1 1.1143870 0.0229963 3 BEND 3 1 2 110.9854990 -0.0005272 4 STRETCH 4 1 1.1144150 0.0229853 5 BEND 4 1 2 110.9869450 -0.0015535 6 TORSION 4 1 2 3 119.9932530 0.0024609 7 STRETCH 5 1 1.1143600 0.0239127 8 BEND 5 1 2 110.9948120 -0.0006312 9 TORSION 5 1 2 3 -120.0061940 0.0004353 10 STRETCH 6 2 1.1143870 0.0078982 11 BEND 6 2 1 110.9854990 0.0560348 12 TORSION 6 2 1 3 179.9743770 -0.1113477 13 STRETCH 7 2 1.1144150 0.0165342 14 BEND 7 2 1 110.9869450 -0.0088520 15 TORSION 7 2 1 3 94.8979440 0.1657317 16 STRETCH 8 2 1.1143600 0.0296169 17 BEND 8 2 1 110.9948120 -0.0421902 18 TORSION 8 2 1 3 -59.9938060 -0.0505732 MAXIMUM GRADIENT = 0.1113477 RMS GRADIENT = 0.0356025 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.605396 TRIM/QA LAMBDA FOR NON-TS MODES = -0.25197180 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00977193 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003319 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.14% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7668022579 -0.0063065654 -0.0025586191 C 6.0 0.7667366778 0.0373299418 0.0236392475 H 1.0 -1.1931717704 0.8421323478 0.5397309533 H 1.0 -1.1456315442 0.0334126454 -1.0276001194 H 1.0 -1.1416721215 -0.9225779288 0.4597818923 H 1.0 1.0730618093 -0.7100870690 -0.7336224644 H 1.0 1.1831562927 -0.5706225761 0.8395093761 H 1.0 1.2250381862 0.9583526185 -0.3288030075 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8995642 1.5343833 2 STRETCH 3 1 2.0663942 1.0934887 3 BEND 3 1 2 1.9381735 111.0491591 4 STRETCH 4 1 2.0664648 1.0935261 5 BEND 4 1 2 1.9403616 111.1745308 6 TORSION 4 1 2 3 2.0893749 119.7123655 7 STRETCH 5 1 2.0647706 1.0926296 8 BEND 5 1 2 1.9385551 111.0710237 9 TORSION 5 1 2 3 -2.0953704 -120.0558790 10 STRETCH 6 2 2.0923225 1.1072094 11 BEND 6 2 1 1.8189728 104.2194657 12 TORSION 6 2 1 3 -2.9202192 -167.3162353 13 STRETCH 7 2 2.0775436 1.0993888 14 BEND 7 2 1 1.9557427 112.0558048 15 TORSION 7 2 1 3 1.6562816 94.8979440 16 STRETCH 8 2 2.0549749 1.0874459 17 BEND 8 2 1 2.0261376 116.0891331 18 TORSION 8 2 1 3 -0.9463404 -54.2213084 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5343833 H 1 1.0934887 2 111.0491591 H 1 1.0935261 2 111.1745308 3 119.7123655 0 H 1 1.0926296 2 111.0710237 3 -120.0558790 0 H 2 1.1072094 1 104.2194657 3 -167.3162353 0 H 2 1.0993888 1 112.0558048 3 94.8979440 0 H 2 1.0874459 1 116.0891331 3 -54.2213084 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5343833 * 1.0934887 * 1.0935261 * 2 C 1.5343833 * 0.0000000 2.1806647 * 2.1822630 * 3 H 1.0934887 * 2.1806647 * 0.0000000 1.7643170 * 4 H 1.0935261 * 2.1822630 * 1.7643170 * 0.0000000 5 H 1.0926296 * 2.1802907 * 1.7672709 * 1.7681173 * 6 H 2.1011571 * 1.1072094 * 3.0276441 2.3583500 * 7 H 2.1976964 * 1.0993888 * 2.7807694 * 3.0453586 8 H 2.2370586 * 1.0874459 * 2.5720804 * 2.6389214 * H H H H 1 C 1.0926296 * 2.1011571 * 2.1976964 * 2.2370586 * 2 C 2.1802907 * 1.1072094 * 1.0993888 * 1.0874459 * 3 H 1.7672709 * 3.0276441 2.7807694 * 2.5720804 * 4 H 1.7681173 * 2.3583500 * 3.0453586 2.6389214 * 5 H 0.0000000 2.5247599 * 2.3817835 * 3.1242733 6 H 2.5247599 * 0.0000000 1.5831345 * 1.7235622 * 7 H 2.3817835 * 1.5831345 * 0.0000000 1.9247008 * 8 H 3.1242733 1.7235622 * 1.9247008 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07168104E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 5.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.05% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.282206688 -78.282206688 0.021804603 0.011425086 0.000000000 1.000000000 2 1 0 -78.284262741 -0.002056053 0.010166429 0.003700241 0.000000000 1.000000000 3 2 0 -78.284479461 -0.000216720 0.000604012 0.000225228 0.000000000 1.000000000 4 3 0 -78.284480165 -0.000000704 0.000116219 0.000055707 0.000000000 1.000000000 5 4 0 -78.284480209 -0.000000044 0.000017137 0.000008671 0.000000000 1.000000000 6 5 0 -78.284480210 -0.000000001 0.000002873 0.000001139 0.000000000 1.000000000 7 6 0 -78.284480210 0.000000000 0.000000600 0.000000241 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2844802101 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 255.19%, TOTAL = 95.21% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.18% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.09% NSERCH= 1 ENERGY= -78.2844802 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0122705 -0.0155197 -0.0083765 2 C 6.0 -0.0127835 0.0828881 0.0458176 3 H 1.0 -0.0001888 0.0055531 0.0018986 4 H 1.0 -0.0036050 -0.0006635 -0.0058135 5 H 1.0 -0.0040366 -0.0045337 0.0030084 6 H 1.0 0.0073825 -0.0187067 0.0088432 7 H 1.0 0.0013252 -0.0453775 -0.0194865 8 H 1.0 -0.0003643 -0.0036402 -0.0258912 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5343833 -0.0038479 2 STRETCH 3 1 1.0934887 0.0053239 3 BEND 3 1 2 111.0491591 -0.0042374 4 STRETCH 4 1 1.0935261 0.0066742 5 BEND 4 1 2 111.1745308 0.0029038 6 TORSION 4 1 2 3 119.7123655 0.0016277 7 STRETCH 5 1 1.0926296 0.0064598 8 BEND 5 1 2 111.0710237 0.0039597 9 TORSION 5 1 2 3 -120.0558790 0.0013515 10 STRETCH 6 2 1.1072094 0.0086222 11 BEND 6 2 1 104.2194657 0.0105322 12 TORSION 6 2 1 3 -167.3162353 -0.0396912 13 STRETCH 7 2 1.0993888 0.0111341 14 BEND 7 2 1 112.0558048 -0.0100416 15 TORSION 7 2 1 3 94.8979440 0.0922088 16 STRETCH 8 2 1.0874459 0.0051547 17 BEND 8 2 1 116.0891331 -0.0072683 18 TORSION 8 2 1 3 -54.2213084 -0.0468599 MAXIMUM GRADIENT = 0.0468599 RMS GRADIENT = 0.0156998 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0311226886 PREDICTED ENERGY CHANGE WAS -0.0339606906 RATIO= 0.916 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.342684 RADIUS OF STEP TAKEN= 0.34268 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00838686 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003268 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.07% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7731563219 -0.0038066504 -0.0018139086 C 6.0 0.7694679577 0.0208775586 0.0158480282 H 1.0 -1.2120701172 0.8703602601 0.4646791945 H 1.0 -1.1288175857 -0.0283556010 -1.0215658429 H 1.0 -1.1240470310 -0.8798260663 0.5235937529 H 1.0 1.0273445714 -0.6398004667 -0.8070927082 H 1.0 1.2352226422 -0.4989066084 0.8315999786 H 1.0 1.2462842416 0.9732681744 -0.1583161681 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9157016 1.5429229 2 STRETCH 3 1 2.0479165 1.0837107 3 BEND 3 1 2 1.9682799 112.7741295 4 STRETCH 4 1 2.0414217 1.0802739 5 BEND 4 1 2 1.9180728 109.8974742 6 TORSION 4 1 2 3 2.0805694 119.2078473 7 STRETCH 5 1 2.0410683 1.0800868 8 BEND 5 1 2 1.9094495 109.4033989 9 TORSION 5 1 2 3 -2.1037568 -120.5363849 10 STRETCH 6 2 2.0529657 1.0863826 11 BEND 6 2 1 1.7915093 102.6459216 12 TORSION 6 2 1 3 -2.7398006 -156.9790111 13 STRETCH 7 2 2.0287548 1.0735708 14 BEND 7 2 1 2.0205073 115.7665385 15 TORSION 7 2 1 3 1.6562816 94.8979440 16 STRETCH 8 2 2.0394469 1.0792288 17 BEND 8 2 1 2.0420429 117.0004405 18 TORSION 8 2 1 3 -0.6792812 -38.9199447 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5429229 H 1 1.0837107 2 112.7741295 H 1 1.0802739 2 109.8974742 3 119.2078473 0 H 1 1.0800868 2 109.4033989 3 -120.5363849 0 H 2 1.0863826 1 102.6459216 3 -156.9790111 0 H 2 1.0735708 1 115.7665385 3 94.8979440 0 H 2 1.0792288 1 117.0004405 3 -38.9199447 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5429229 * 1.0837107 * 1.0802739 * 2 C 1.5429229 * 0.0000000 2.2021724 * 2.1638252 * 3 H 1.0837107 * 2.2021724 * 0.0000000 1.7388345 * 4 H 1.0802739 * 2.1638252 * 1.7388345 * 0.0000000 5 H 1.0800868 * 2.1574225 * 1.7533885 * 1.7642400 * 6 H 2.0723816 * 1.0863826 * 2.9854593 * 2.2514215 * 7 H 2.2300872 * 1.0735708 * 2.8282087 * 3.0404487 8 H 2.2488460 * 1.0792288 * 2.5381528 * 2.7183743 * H H H H 1 C 1.0800868 * 2.0723816 * 2.2300872 * 2.2488460 * 2 C 2.1574225 * 1.0863826 * 1.0735708 * 1.0792288 * 3 H 1.7533885 * 2.9854593 * 2.8282087 * 2.5381528 * 4 H 1.7642400 * 2.2514215 * 3.0404487 2.7183743 * 5 H 0.0000000 2.5410283 * 2.4095894 * 3.0850332 6 H 2.5410283 * 0.0000000 1.6578233 * 1.7523801 * 7 H 2.4095894 * 1.6578233 * 0.0000000 1.7740786 * 8 H 3.0850332 1.7523801 * 1.7740786 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.05% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08569059E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9093 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 306.96%, TOTAL = 95.23% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.294427121 -78.294427121 0.031423480 0.015217097 0.000000000 1.000000000 2 1 0 -78.296937075 -0.002509954 0.013350623 0.005027585 0.000000000 1.000000000 3 2 0 -78.297189574 -0.000252499 0.000682999 0.000210231 0.000000000 1.000000000 4 3 0 -78.297190257 -0.000000682 0.000183205 0.000057158 0.000000000 1.000000000 5 4 0 -78.297190295 -0.000000038 0.000013486 0.000006259 0.000000000 1.000000000 6 5 0 -78.297190295 0.000000000 0.000004025 0.000001666 0.000000000 1.000000000 7 6 0 -78.297190295 0.000000000 0.000000458 0.000000247 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2971902951 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.15% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.12% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 250.88%, TOTAL = 95.28% NSERCH= 2 ENERGY= -78.2971903 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0060027 -0.0158677 -0.0143746 2 C 6.0 0.0006031 0.0341072 0.0332149 3 H 1.0 -0.0000536 -0.0012078 -0.0042712 4 H 1.0 0.0015497 0.0022217 0.0041061 5 H 1.0 0.0040905 0.0045602 0.0004239 6 H 1.0 -0.0095442 -0.0079087 0.0076156 7 H 1.0 0.0048008 -0.0086788 -0.0236165 8 H 1.0 0.0045564 -0.0072262 -0.0030981 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5429229 0.0007423 2 STRETCH 3 1 1.0837107 -0.0027911 3 BEND 3 1 2 112.7741295 0.0026704 4 STRETCH 4 1 1.0802739 -0.0044367 5 BEND 4 1 2 109.8974742 -0.0002648 6 TORSION 4 1 2 3 119.2078473 -0.0040702 7 STRETCH 5 1 1.0800868 -0.0048213 8 BEND 5 1 2 109.4033989 -0.0055524 9 TORSION 5 1 2 3 -120.5363849 0.0051161 10 STRETCH 6 2 1.0863826 -0.0032248 11 BEND 6 2 1 102.6459216 -0.0186745 12 TORSION 6 2 1 3 -156.9790111 -0.0218054 13 STRETCH 7 2 1.0735708 -0.0116603 14 BEND 7 2 1 115.7665385 0.0213096 15 TORSION 7 2 1 3 94.8979440 0.0369865 16 STRETCH 8 2 1.0792288 -0.0038639 17 BEND 8 2 1 117.0004405 0.0140967 18 TORSION 8 2 1 3 -38.9199447 -0.0081004 MAXIMUM GRADIENT = 0.0218054 RMS GRADIENT = 0.0100994 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0127100851 PREDICTED ENERGY CHANGE WAS -0.0112535678 RATIO= 1.129 NR STEP HAS LENGTH = 0.280023 RADIUS OF STEP TAKEN= 0.28002 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00586779 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001151 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7723972504 -0.0001553057 0.0052111906 C 6.0 0.7731948257 0.0060592292 0.0038092659 H 1.0 -1.1948439499 0.9062211612 0.4224875360 H 1.0 -1.1324860967 -0.0971287742 -1.0100459099 H 1.0 -1.1438490699 -0.8505793820 0.5622800614 H 1.0 1.0940974468 -0.5343229835 -0.8778368015 H 1.0 1.1677911707 -0.4902685453 0.8814348174 H 1.0 1.1997939063 0.9957815929 -0.0857246667 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9207705 1.5456052 2 STRETCH 3 1 2.0476288 1.0835585 3 BEND 3 1 2 1.9680122 112.7587904 4 STRETCH 4 1 2.0438896 1.0815798 5 BEND 4 1 2 1.9096804 109.4166282 6 TORSION 4 1 2 3 2.0949773 120.0333598 7 STRETCH 5 1 2.0453815 1.0823693 8 BEND 5 1 2 1.9249611 110.2921446 9 TORSION 5 1 2 3 -2.1307493 -122.0829448 10 STRETCH 6 2 2.0460518 1.0827240 11 BEND 6 2 1 1.8703710 107.1643635 12 TORSION 6 2 1 3 -2.5522686 -146.2342215 13 STRETCH 7 2 2.0460369 1.0827161 14 BEND 7 2 1 1.9410683 111.2150186 15 TORSION 7 2 1 3 1.6562816 94.8979440 16 STRETCH 8 2 2.0436612 1.0814589 17 BEND 8 2 1 1.9803694 113.4668070 18 TORSION 8 2 1 3 -0.5203804 -29.8155987 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5456052 H 1 1.0835585 2 112.7587904 H 1 1.0815798 2 109.4166282 3 120.0333598 0 H 1 1.0823693 2 110.2921446 3 -122.0829448 0 H 2 1.0827240 1 107.1643635 3 -146.2342215 0 H 2 1.0827161 1 111.2150186 3 94.8979440 0 H 2 1.0814589 1 113.4668070 3 -29.8155987 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5456052 * 1.0835585 * 1.0815798 * 2 C 1.5456052 * 0.0000000 2.2042594 * 2.1610576 * 3 H 1.0835585 * 2.2042594 * 0.0000000 1.7500719 * 4 H 1.0815798 * 2.1610576 * 1.7500719 * 0.0000000 5 H 1.0823693 * 2.1727348 * 1.7630912 * 1.7435670 * 6 H 2.1328177 * 1.0827240 * 3.0008771 2.2729479 * 7 H 2.1845617 * 1.0827161 * 2.7825997 * 3.0039197 8 H 2.2112661 * 1.0814589 * 2.4496104 * 2.7364855 * H H H H 1 C 1.0823693 * 2.1328177 * 2.1845617 * 2.2112661 * 2 C 2.1727348 * 1.0827240 * 1.0827161 * 1.0814589 * 3 H 1.7630912 * 3.0008771 2.7825997 * 2.4496104 * 4 H 1.7435670 * 2.2729479 * 3.0039197 2.7364855 * 5 H 0.0000000 2.6799924 * 2.3612209 * 3.0531330 6 H 2.6799924 * 0.0000000 1.7613654 * 1.7262194 * 7 H 2.3612209 * 1.7613654 * 0.0000000 1.7733490 * 8 H 3.0531330 1.7262194 * 1.7733490 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08331702E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.15% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.299876292 -78.299876292 0.032307555 0.013504589 0.000000000 1.000000000 2 1 0 -78.302105143 -0.002228851 0.014238508 0.004278372 0.000000000 1.000000000 3 2 0 -78.302345454 -0.000240311 0.000509195 0.000213363 0.000000000 1.000000000 4 3 0 -78.302345894 -0.000000440 0.000195933 0.000052530 0.000000000 1.000000000 5 4 0 -78.302345925 -0.000000031 0.000011087 0.000005351 0.000000000 1.000000000 6 5 0 -78.302345925 0.000000000 0.000002114 0.000001053 0.000000000 1.000000000 7 6 0 -78.302345925 0.000000000 0.000000412 0.000000203 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3023459248 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.06% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.03% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.94% NSERCH= 3 ENERGY= -78.3023459 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0044722 -0.0023567 0.0010223 2 C 6.0 0.0068182 0.0058198 0.0108533 3 H 1.0 -0.0005272 -0.0007027 -0.0035811 4 H 1.0 0.0030185 -0.0018714 0.0031766 5 H 1.0 0.0017991 0.0011792 -0.0025155 6 H 1.0 -0.0063314 0.0057754 -0.0016544 7 H 1.0 -0.0027545 -0.0023414 -0.0022471 8 H 1.0 0.0024495 -0.0055021 -0.0050541 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5456052 0.0001952 2 STRETCH 3 1 1.0835585 -0.0017614 3 BEND 3 1 2 112.7587904 0.0026827 4 STRETCH 4 1 1.0815798 -0.0038190 5 BEND 4 1 2 109.4166282 -0.0037675 6 TORSION 4 1 2 3 120.0333598 0.0041887 7 STRETCH 5 1 1.0823693 -0.0028386 8 BEND 5 1 2 110.2921446 -0.0017919 9 TORSION 5 1 2 3 -122.0829448 -0.0027998 10 STRETCH 6 2 1.0827240 -0.0034118 11 BEND 6 2 1 107.1643635 -0.0113489 12 TORSION 6 2 1 3 -146.2342215 0.0113606 13 STRETCH 7 2 1.0827161 -0.0017520 14 BEND 7 2 1 111.2150186 -0.0046702 15 TORSION 7 2 1 3 94.8979440 0.0059831 16 STRETCH 8 2 1.0814589 -0.0036507 17 BEND 8 2 1 113.4668070 0.0086571 18 TORSION 8 2 1 3 -29.8155987 -0.0103607 MAXIMUM GRADIENT = 0.0113606 RMS GRADIENT = 0.0056064 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0051556297 PREDICTED ENERGY CHANGE WAS -0.0049576554 RATIO= 1.040 GDIIS STEP HAS LENGTH = 0.099839 RADIUS OF STEP TAKEN= 0.09984 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00106720 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000058 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.92% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7724874199 -0.0007957026 0.0052380550 C 6.0 0.7730799045 0.0023837089 -0.0017618437 H 1.0 -1.1772215661 0.9183750903 0.4129661987 H 1.0 -1.1567573127 -0.0963924995 -1.0059135749 H 1.0 -1.1581265445 -0.8356736801 0.5810863727 H 1.0 1.1396790987 -0.5353694849 -0.8738509962 H 1.0 1.1786289196 -0.4819914819 0.8824919937 H 1.0 1.1667427925 1.0121440132 -0.0381705774 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9207351 1.5455864 2 STRETCH 3 1 2.0483506 1.0839405 3 BEND 3 1 2 1.9534096 111.9221265 4 STRETCH 4 1 2.0520979 1.0859234 5 BEND 4 1 2 1.9281798 110.4765643 6 TORSION 4 1 2 3 2.0796318 119.1541274 7 STRETCH 5 1 2.0504530 1.0850530 8 BEND 5 1 2 1.9384130 111.0628836 9 TORSION 5 1 2 3 -2.1232642 -121.6540795 10 STRETCH 6 2 2.0563424 1.0881695 11 BEND 6 2 1 1.9171860 109.8466689 12 TORSION 6 2 1 3 -2.5403382 -145.5506601 13 STRETCH 7 2 2.0536326 1.0867356 14 BEND 7 2 1 1.9482713 111.6277201 15 TORSION 7 2 1 3 1.6562816 94.8979440 16 STRETCH 8 2 2.0492091 1.0843947 17 BEND 8 2 1 1.9445242 111.4130311 18 TORSION 8 2 1 3 -0.4498027 -25.7717985 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5455864 H 1 1.0839405 2 111.9221265 H 1 1.0859234 2 110.4765643 3 119.1541274 0 H 1 1.0850530 2 111.0628836 3 -121.6540795 0 H 2 1.0881695 1 109.8466689 3 -145.5506601 0 H 2 1.0867356 1 111.6277201 3 94.8979440 0 H 2 1.0843947 1 111.4130311 3 -25.7717985 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5455864 * 1.0839405 * 1.0859234 * 2 C 1.5455864 * 0.0000000 2.1942460 * 2.1776935 * 3 H 1.0839405 * 2.1942460 * 0.0000000 1.7445320 * 4 H 1.0859234 * 2.1776935 * 1.7445320 * 0.0000000 5 H 1.0850530 * 2.1844017 * 1.7621907 * 1.7507448 * 6 H 2.1713930 * 1.0881695 * 3.0227968 2.3417433 * 7 H 2.1927104 * 1.0867356 * 2.7805597 * 3.0280012 8 H 2.1882744 * 1.0843947 * 2.3888252 * 2.7502786 * H H H H 1 C 1.0850530 * 2.1713930 * 2.1927104 * 2.1882744 * 2 C 2.1844017 * 1.0881695 * 1.0867356 * 1.0843947 * 3 H 1.7621907 * 3.0227968 2.7805597 * 2.3888252 * 4 H 1.7507448 * 2.3417433 * 3.0280012 2.7502786 * 5 H 0.0000000 2.7362266 * 2.3825118 * 3.0336326 6 H 2.7362266 * 0.0000000 1.7575856 * 1.7589463 * 7 H 2.3825118 * 1.7575856 * 0.0000000 1.7550503 * 8 H 3.0336326 1.7589463 * 1.7550503 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.90% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07801412E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 261.57%, TOTAL = 95.06% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302881843 -78.302881843 0.011344382 0.006756616 0.000000000 1.000000000 2 1 0 -78.303232047 -0.000350204 0.005497523 0.002305279 0.000000000 1.000000000 3 2 0 -78.303273003 -0.000040957 0.000204858 0.000127283 0.000000000 1.000000000 4 3 0 -78.303273108 -0.000000104 0.000076635 0.000026406 0.000000000 1.000000000 5 4 0 -78.303273114 -0.000000006 0.000002936 0.000001773 0.000000000 1.000000000 6 5 0 -78.303273114 0.000000000 0.000000843 0.000000441 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3032731139 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.98% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.86% NSERCH= 4 ENERGY= -78.3032731 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0004449 0.0008888 0.0038120 2 C 6.0 0.0008767 0.0033316 0.0022619 3 H 1.0 -0.0008940 -0.0004016 -0.0041227 4 H 1.0 -0.0004453 -0.0004835 0.0003315 5 H 1.0 0.0002084 -0.0000220 -0.0007584 6 H 1.0 -0.0010398 -0.0007327 -0.0027115 7 H 1.0 0.0015271 -0.0013148 -0.0002434 8 H 1.0 0.0002117 -0.0012657 0.0014306 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5455864 0.0015724 2 STRETCH 3 1 1.0839405 -0.0015576 3 BEND 3 1 2 111.9221265 0.0032185 4 STRETCH 4 1 1.0859234 -0.0001086 5 BEND 4 1 2 110.4765643 0.0010641 6 TORSION 4 1 2 3 119.1541274 0.0009828 7 STRETCH 5 1 1.0850530 -0.0004596 8 BEND 5 1 2 111.0628836 -0.0001024 9 TORSION 5 1 2 3 -121.6540795 -0.0012181 10 STRETCH 6 2 1.0881695 0.0021849 11 BEND 6 2 1 109.8466689 -0.0038713 12 TORSION 6 2 1 3 -145.5506601 0.0015624 13 STRETCH 7 2 1.0867356 0.0009579 14 BEND 7 2 1 111.6277201 0.0025900 15 TORSION 7 2 1 3 94.8979440 0.0024236 16 STRETCH 8 2 1.0843947 -0.0011498 17 BEND 8 2 1 111.4130311 0.0013701 18 TORSION 8 2 1 3 -25.7717985 0.0026466 MAXIMUM GRADIENT = 0.0038713 RMS GRADIENT = 0.0018121 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0009271891 PREDICTED ENERGY CHANGE WAS -0.0009024274 RATIO= 1.027 GDIIS STEP HAS LENGTH = 0.030458 RADIUS OF STEP TAKEN= 0.03046 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00009406 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000038 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.83% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7719261959 -0.0023142177 0.0051640752 C 6.0 0.7711852201 0.0027340984 -0.0024084947 H 1.0 -1.1618212968 0.9229131751 0.4194571129 H 1.0 -1.1542610454 -0.0885306441 -1.0077686502 H 1.0 -1.1577978603 -0.8353896375 0.5844311705 H 1.0 1.1525113216 -0.5352742930 -0.8643867727 H 1.0 1.1702704772 -0.4845204026 0.8809616650 H 1.0 1.1599210757 1.0158024313 -0.0455046809 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9161087 1.5431383 2 STRETCH 3 1 2.0525093 1.0861412 3 BEND 3 1 2 1.9369766 110.9805824 4 STRETCH 4 1 2.0524600 1.0861151 5 BEND 4 1 2 1.9259106 110.3465511 6 TORSION 4 1 2 3 2.0731041 118.7801158 7 STRETCH 5 1 2.0514298 1.0855699 8 BEND 5 1 2 1.9396841 111.1357154 9 TORSION 5 1 2 3 -2.1160651 -121.2416022 10 STRETCH 6 2 2.0509137 1.0852968 11 BEND 6 2 1 1.9322412 110.7092682 12 TORSION 6 2 1 3 -2.5495815 -146.0802568 13 STRETCH 7 2 2.0501820 1.0849096 14 BEND 7 2 1 1.9416163 111.2464220 15 TORSION 7 2 1 3 1.6562816 94.8979440 16 STRETCH 8 2 2.0521419 1.0859467 17 BEND 8 2 1 1.9403615 111.1745234 18 TORSION 8 2 1 3 -0.4594460 -26.3243156 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5431383 H 1 1.0861412 2 110.9805824 H 1 1.0861151 2 110.3465511 3 118.7801158 0 H 1 1.0855699 2 111.1357154 3 -121.2416022 0 H 2 1.0852968 1 110.7092682 3 -146.0802568 0 H 2 1.0849096 1 111.2464220 3 94.8979440 0 H 2 1.0859467 1 111.1745234 3 -26.3243156 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5431383 * 1.0861412 * 1.0861151 * 2 C 1.5431383 * 0.0000000 2.1820207 * 2.1740335 * 3 H 1.0861412 * 2.1820207 * 0.0000000 1.7492996 * 4 H 1.0861151 * 2.1740335 * 1.7492996 * 0.0000000 5 H 1.0855699 * 2.1835311 * 1.7660298 * 1.7586674 * 6 H 2.1779864 * 1.0852968 * 3.0217050 2.3540045 * 7 H 2.1844157 * 1.0849096 * 2.7626994 * 3.0211847 8 H 2.1842991 * 1.0859467 * 2.3696636 * 2.7387848 * H H H H 1 C 1.0855699 * 2.1779864 * 2.1844157 * 2.1842991 * 2 C 2.1835311 * 1.0852968 * 1.0849096 * 1.0859467 * 3 H 1.7660298 * 3.0217050 2.7626994 * 2.3696636 * 4 H 1.7586674 * 2.3540045 * 3.0211847 2.7387848 * 5 H 0.0000000 2.7434779 * 2.3729605 * 3.0324169 6 H 2.7434779 * 0.0000000 1.7461765 * 1.7539845 * 7 H 2.3729605 * 1.7461765 * 0.0000000 1.7633535 * 8 H 3.0324169 1.7539845 * 1.7633535 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.82% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07936225E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.73% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303337601 -78.303337601 0.003334546 0.001406440 0.000000000 1.000000000 2 1 0 -78.303365646 -0.000028045 0.001585080 0.000482215 0.000000000 1.000000000 3 2 0 -78.303368858 -0.000003212 0.000075483 0.000039052 0.000000000 1.000000000 4 3 0 -78.303368870 -0.000000012 0.000014276 0.000007925 0.000000000 1.000000000 5 4 0 -78.303368871 -0.000000001 0.000001310 0.000000566 0.000000000 1.000000000 6 5 0 -78.303368871 0.000000000 0.000000324 0.000000131 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3033688708 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.66% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.63% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 248.38%, TOTAL = 94.78% NSERCH= 5 ENERGY= -78.3033689 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0004929 -0.0022621 0.0034252 2 C 6.0 -0.0009698 0.0021070 0.0016122 3 H 1.0 0.0001184 0.0018953 -0.0029464 4 H 1.0 0.0006226 0.0000499 -0.0004252 5 H 1.0 0.0004962 -0.0002786 0.0003807 6 H 1.0 0.0000929 0.0006153 0.0004535 7 H 1.0 0.0000492 -0.0026025 -0.0023357 8 H 1.0 0.0000834 0.0004757 -0.0001643 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5431383 -0.0007402 2 STRETCH 3 1 1.0861412 0.0004481 3 BEND 3 1 2 110.9805824 -0.0006584 4 STRETCH 4 1 1.0861151 0.0001734 5 BEND 4 1 2 110.3465511 -0.0014997 6 TORSION 4 1 2 3 118.7801158 -0.0001596 7 STRETCH 5 1 1.0855699 0.0002405 8 BEND 5 1 2 111.1357154 -0.0012760 9 TORSION 5 1 2 3 -121.2416022 0.0002965 10 STRETCH 6 2 1.0852968 -0.0006326 11 BEND 6 2 1 110.7092682 0.0006938 12 TORSION 6 2 1 3 -146.0802568 0.0005370 13 STRETCH 7 2 1.0849096 -0.0007149 14 BEND 7 2 1 111.2464220 0.0006845 15 TORSION 7 2 1 3 94.8979440 0.0065104 16 STRETCH 8 2 1.0859467 0.0004801 17 BEND 8 2 1 111.1745234 -0.0001930 18 TORSION 8 2 1 3 -26.3243156 -0.0002763 MAXIMUM GRADIENT = 0.0014997 RMS GRADIENT = 0.0006564 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000957569 PREDICTED ENERGY CHANGE WAS -0.0001122921 RATIO= 0.853 GDIIS STEP HAS LENGTH = 0.009750 RADIUS OF STEP TAKEN= 0.00975 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000925 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.77% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7717617904 -0.0025678380 0.0051079607 C 6.0 0.7720515753 0.0033530194 -0.0024452259 H 1.0 -1.1634669131 0.9212234865 0.4199166908 H 1.0 -1.1593113900 -0.0880946385 -1.0056140679 H 1.0 -1.1618946469 -0.8349172227 0.5820066446 H 1.0 1.1517220441 -0.5378394267 -0.8638080163 H 1.0 1.1684691959 -0.4854608636 0.8821651520 H 1.0 1.1610312896 1.0157397218 -0.0463710617 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9174408 1.5438432 2 STRETCH 3 1 2.0518019 1.0857668 3 BEND 3 1 2 1.9383812 111.0610635 4 STRETCH 4 1 2.0519577 1.0858492 5 BEND 4 1 2 1.9311983 110.6495136 6 TORSION 4 1 2 3 2.0733270 118.7928887 7 STRETCH 5 1 2.0508720 1.0852747 8 BEND 5 1 2 1.9444437 111.4084147 9 TORSION 5 1 2 3 -2.1165117 -121.2671870 10 STRETCH 6 2 2.0518848 1.0858107 11 BEND 6 2 1 1.9301062 110.5869420 12 TORSION 6 2 1 3 -2.5536726 -146.3146604 13 STRETCH 7 2 2.0515686 1.0856433 14 BEND 7 2 1 1.9384480 111.0648883 15 TORSION 7 2 1 3 1.6562816 94.8979440 16 STRETCH 8 2 2.0511683 1.0854315 17 BEND 8 2 1 1.9413507 111.2312027 18 TORSION 8 2 1 3 -0.4612540 -26.4279057 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5438432 H 1 1.0857668 2 111.0610635 H 1 1.0858492 2 110.6495136 3 118.7928887 0 H 1 1.0852747 2 111.4084147 3 -121.2671870 0 H 2 1.0858107 1 110.5869420 3 -146.3146604 0 H 2 1.0856433 1 111.0648883 3 94.8979440 0 H 2 1.0854315 1 111.2312027 3 -26.4279057 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5438432 * 1.0857668 * 1.0858492 * 2 C 1.5438432 * 0.0000000 2.1833707 * 2.1782730 * 3 H 1.0857668 * 2.1833707 * 0.0000000 1.7466764 * 4 H 1.0858492 * 2.1782730 * 1.7466764 * 0.0000000 5 H 1.0852747 * 2.1873338 * 1.7636059 * 1.7545057 * 6 H 2.1774574 * 1.0858107 * 3.0227328 2.3586553 * 7 H 2.1833257 * 1.0856433 * 2.7623107 * 3.0232719 8 H 2.1852436 * 1.0854315 * 2.3726882 * 2.7427336 * H H H H 1 C 1.0852747 * 2.1774574 * 2.1833257 * 2.1852436 * 2 C 2.1873338 * 1.0858107 * 1.0856433 * 1.0854315 * 3 H 1.7636059 * 3.0227328 2.7623107 * 2.3726882 * 4 H 1.7545057 * 2.3586553 * 3.0232719 2.7427336 * 5 H 0.0000000 2.7443501 * 2.3754601 * 3.0357494 6 H 2.7443501 * 0.0000000 1.7468389 * 1.7555335 * 7 H 2.3754601 * 1.7468389 * 0.0000000 1.7651737 * 8 H 3.0357494 1.7555335 * 1.7651737 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.75% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07891414E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.68% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303375779 -78.303375779 0.000875966 0.000391326 0.000000000 1.000000000 2 1 0 -78.303377658 -0.000001879 0.000279543 0.000097556 0.000000000 1.000000000 3 2 0 -78.303377805 -0.000000147 0.000019123 0.000014647 0.000000000 1.000000000 4 3 0 -78.303377806 -0.000000001 0.000005300 0.000002727 0.000000000 1.000000000 5 4 0 -78.303377806 0.000000000 0.000000461 0.000000320 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3033778060 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 401.35%, TOTAL = 94.87% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.84% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.75% NSERCH= 6 ENERGY= -78.3033778 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0004587 -0.0026060 0.0034960 2 C 6.0 0.0002608 0.0040843 0.0014750 3 H 1.0 -0.0001250 0.0014100 -0.0031961 4 H 1.0 -0.0001797 -0.0000857 0.0002502 5 H 1.0 -0.0002755 0.0001176 -0.0001937 6 H 1.0 -0.0000157 0.0001280 0.0001472 7 H 1.0 -0.0000385 -0.0031690 -0.0018048 8 H 1.0 -0.0000850 0.0001206 -0.0001738 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5438432 0.0001278 2 STRETCH 3 1 1.0857668 0.0000237 3 BEND 3 1 2 111.0610635 0.0002098 4 STRETCH 4 1 1.0858492 -0.0001620 5 BEND 4 1 2 110.6495136 0.0005227 6 TORSION 4 1 2 3 118.7928887 0.0002023 7 STRETCH 5 1 1.0852747 -0.0000941 8 BEND 5 1 2 111.4084147 0.0006796 9 TORSION 5 1 2 3 -121.2671870 -0.0001773 10 STRETCH 6 2 1.0858107 -0.0001861 11 BEND 6 2 1 110.5869420 0.0001084 12 TORSION 6 2 1 3 -146.3146604 0.0000572 13 STRETCH 7 2 1.0856433 -0.0000578 14 BEND 7 2 1 111.0648883 -0.0000463 15 TORSION 7 2 1 3 94.8979440 0.0069811 16 STRETCH 8 2 1.0854315 0.0000891 17 BEND 8 2 1 111.2312027 -0.0002552 18 TORSION 8 2 1 3 -26.4279057 -0.0003232 MAXIMUM GRADIENT = 0.0006796 RMS GRADIENT = 0.0002512 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000089353 PREDICTED ENERGY CHANGE WAS -0.0000121424 RATIO= 0.736 GDIIS STEP HAS LENGTH = 0.003095 RADIUS OF STEP TAKEN= 0.00309 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000118 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.73% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7718674720 -0.0025470961 0.0051082154 C 6.0 0.7719042908 0.0033893113 -0.0025134017 H 1.0 -1.1632244981 0.9213779280 0.4196981092 H 1.0 -1.1581193717 -0.0879959672 -1.0063183468 H 1.0 -1.1600293285 -0.8352901406 0.5829535639 H 1.0 1.1510995028 -0.5381478208 -0.8642827737 H 1.0 1.1682003593 -0.4853253814 0.8824644605 H 1.0 1.1616349412 1.0153533462 -0.0454109469 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9173630 1.5438020 2 STRETCH 3 1 2.0516218 1.0856715 3 BEND 3 1 2 1.9380787 111.0437325 4 STRETCH 4 1 2.0523119 1.0860367 5 BEND 4 1 2 1.9298096 110.5699427 6 TORSION 4 1 2 3 2.0729274 118.7699926 7 STRETCH 5 1 2.0510588 1.0853736 8 BEND 5 1 2 1.9424980 111.2969344 9 TORSION 5 1 2 3 -2.1162380 -121.2515048 10 STRETCH 6 2 2.0525052 1.0861390 11 BEND 6 2 1 1.9295582 110.5555395 12 TORSION 6 2 1 3 -2.5534890 -146.3041417 13 STRETCH 7 2 2.0519663 1.0858538 14 BEND 7 2 1 1.9382082 111.0511473 15 TORSION 7 2 1 3 1.6562816 94.8979440 16 STRETCH 8 2 2.0508547 1.0852656 17 BEND 8 2 1 1.9421579 111.2774527 18 TORSION 8 2 1 3 -0.4599686 -26.3542609 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5438020 H 1 1.0856715 2 111.0437325 H 1 1.0860367 2 110.5699427 3 118.7699926 0 H 1 1.0853736 2 111.2969344 3 -121.2515048 0 H 2 1.0861390 1 110.5555395 3 -146.3041417 0 H 2 1.0858538 1 111.0511473 3 94.8979440 0 H 2 1.0852656 1 111.2774527 3 -26.3542609 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5438020 * 1.0856715 * 1.0860367 * 2 C 1.5438020 * 0.0000000 2.1830458 * 2.1773762 * 3 H 1.0856715 * 2.1830458 * 0.0000000 1.7471075 * 4 H 1.0860367 * 2.1773762 * 1.7471075 * 0.0000000 5 H 1.0853736 * 2.1859831 * 1.7642407 * 1.7561997 * 6 H 2.1772714 * 1.0861390 * 3.0224027 2.3569689 * 7 H 2.1832755 * 1.0858538 * 2.7619755 * 3.0227694 8 H 2.1856590 * 1.0852656 * 2.3727893 * 2.7426233 * H H H H 1 C 1.0853736 * 2.1772714 * 2.1832755 * 2.1856590 * 2 C 2.1859831 * 1.0861390 * 1.0858538 * 1.0852656 * 3 H 1.7642407 * 3.0224027 2.7619755 * 2.3727893 * 4 H 1.7561997 * 2.3569689 * 3.0227694 2.7426233 * 5 H 0.0000000 2.7430099 * 2.3733596 * 3.0347732 6 H 2.7430099 * 0.0000000 1.7476294 * 1.7561401 * 7 H 2.3733596 * 1.7476294 * 0.0000000 1.7643788 * 8 H 3.0347732 1.7561401 * 1.7643788 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.72% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07891111E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.65% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303378953 -78.303378953 0.000285949 0.000131353 0.000000000 1.000000000 2 1 0 -78.303379158 -0.000000205 0.000123197 0.000043216 0.000000000 1.000000000 3 2 0 -78.303379178 -0.000000020 0.000007038 0.000003287 0.000000000 1.000000000 4 3 0 -78.303379178 0.000000000 0.000002269 0.000000902 0.000000000 1.000000000 5 4 0 -78.303379178 0.000000000 0.000000169 0.000000077 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3033791778 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 402.09%, TOTAL = 94.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.81% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.72% NSERCH= 7 ENERGY= -78.3033792 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000400 -0.0025497 0.0036069 2 C 6.0 0.0000040 0.0043720 0.0013561 3 H 1.0 0.0000077 0.0013952 -0.0032380 4 H 1.0 0.0000098 0.0000275 -0.0000509 5 H 1.0 0.0000037 -0.0000145 0.0000399 6 H 1.0 -0.0000227 -0.0000644 -0.0001409 7 H 1.0 0.0000266 -0.0031158 -0.0015806 8 H 1.0 -0.0000690 -0.0000503 0.0000075 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5438020 -0.0000550 2 STRETCH 3 1 1.0856715 -0.0000519 3 BEND 3 1 2 111.0437325 -0.0000228 4 STRETCH 4 1 1.0860367 0.0000418 5 BEND 4 1 2 110.5699427 -0.0000544 6 TORSION 4 1 2 3 118.7699926 -0.0000607 7 STRETCH 5 1 1.0853736 0.0000311 8 BEND 5 1 2 111.2969344 -0.0000324 9 TORSION 5 1 2 3 -121.2515048 0.0000469 10 STRETCH 6 2 1.0861390 0.0001359 11 BEND 6 2 1 110.5555395 -0.0001535 12 TORSION 6 2 1 3 -146.3041417 0.0000402 13 STRETCH 7 2 1.0858538 0.0001238 14 BEND 7 2 1 111.0511473 -0.0000486 15 TORSION 7 2 1 3 94.8979440 0.0066866 16 STRETCH 8 2 1.0852656 -0.0000720 17 BEND 8 2 1 111.2774527 -0.0000948 18 TORSION 8 2 1 3 -26.3542609 0.0000098 MAXIMUM GRADIENT = 0.0001535 RMS GRADIENT = 0.0000724 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000013717 PREDICTED ENERGY CHANGE WAS -0.0000015476 RATIO= 0.886 GDIIS STEP HAS LENGTH = 0.000838 RADIUS OF STEP TAKEN= 0.00084 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.70% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7719233834 -0.0025387754 0.0051173813 C 6.0 0.7719025948 0.0033809096 -0.0025333810 H 1.0 -1.1633117761 0.9214275151 0.4197365433 H 1.0 -1.1582885514 -0.0881361131 -1.0062077902 H 1.0 -1.1600736862 -0.8353241039 0.5828431663 H 1.0 1.1515439561 -0.5380005334 -0.8640167108 H 1.0 1.1683000096 -0.4852518140 0.8822713972 H 1.0 1.1620775732 1.0152579785 -0.0453937864 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9174656 1.5438563 2 STRETCH 3 1 2.0517306 1.0857291 3 BEND 3 1 2 1.9381069 111.0453460 4 STRETCH 4 1 2.0522317 1.0859943 5 BEND 4 1 2 1.9299171 110.5761063 6 TORSION 4 1 2 3 2.0730890 118.7792495 7 STRETCH 5 1 2.0509921 1.0853383 8 BEND 5 1 2 1.9425004 111.2970765 9 TORSION 5 1 2 3 -2.1163626 -121.2586472 10 STRETCH 6 2 2.0522243 1.0859903 11 BEND 6 2 1 1.9300692 110.5848179 12 TORSION 6 2 1 3 -2.5535173 -146.3057656 13 STRETCH 7 2 2.0516999 1.0857128 14 BEND 7 2 1 1.9383482 111.0591735 15 TORSION 7 2 1 3 1.6562816 94.8979440 16 STRETCH 8 2 2.0510004 1.0853427 17 BEND 8 2 1 1.9425589 111.3004276 18 TORSION 8 2 1 3 -0.4599306 -26.3520825 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5438563 H 1 1.0857291 2 111.0453460 H 1 1.0859943 2 110.5761063 3 118.7792495 0 H 1 1.0853383 2 111.2970765 3 -121.2586472 0 H 2 1.0859903 1 110.5848179 3 -146.3057656 0 H 2 1.0857128 1 111.0591735 3 94.8979440 0 H 2 1.0853427 1 111.3004276 3 -26.3520825 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5438563 * 1.0857291 * 1.0859943 * 2 C 1.5438563 * 0.0000000 2.1831574 * 2.1774700 * 3 H 1.0857291 * 2.1831574 * 0.0000000 1.7471580 * 4 H 1.0859943 * 2.1774700 * 1.7471580 * 0.0000000 5 H 1.0853383 * 2.1860064 * 1.7643102 * 1.7559544 * 6 H 2.1775766 * 1.0859903 * 3.0226660 2.3575247 * 7 H 2.1833181 * 1.0857128 * 2.7620823 * 3.0227585 8 H 2.1860515 * 1.0853427 * 2.3733070 * 2.7431261 * H H H H 1 C 1.0853383 * 2.1775766 * 2.1833181 * 2.1860515 * 2 C 2.1860064 * 1.0859903 * 1.0857128 * 1.0853427 * 3 H 1.7643102 * 3.0226660 2.7620823 * 2.3733070 * 4 H 1.7559544 * 2.3575247 * 3.0227585 2.7431261 * 5 H 0.0000000 2.7432428 * 2.3735063 * 3.0350819 6 H 2.7432428 * 0.0000000 1.7471649 * 1.7558093 * 7 H 2.3735063 * 1.7471649 * 0.0000000 1.7641233 * 8 H 3.0350819 1.7558093 * 1.7641233 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.69% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07890569E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 305.19%, TOTAL = 94.86% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303379259 -78.303379259 0.000067657 0.000032814 0.000000000 1.000000000 2 1 0 -78.303379268 -0.000000010 0.000023606 0.000007094 0.000000000 1.000000000 3 2 0 -78.303379269 -0.000000001 0.000001769 0.000000976 0.000000000 1.000000000 4 3 0 -78.303379269 0.000000000 0.000000605 0.000000233 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3033792691 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.79% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.76% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 234.82%, TOTAL = 94.91% NSERCH= 8 ENERGY= -78.3033793 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000160 -0.0025887 0.0036064 2 C 6.0 -0.0000381 0.0041909 0.0013356 3 H 1.0 -0.0000148 0.0014415 -0.0032168 4 H 1.0 0.0000028 0.0000029 0.0000006 5 H 1.0 -0.0000008 -0.0000008 -0.0000103 6 H 1.0 0.0000158 0.0000238 0.0000002 7 H 1.0 0.0000234 -0.0030518 -0.0017112 8 H 1.0 0.0000277 -0.0000179 -0.0000045 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5438563 0.0000350 2 STRETCH 3 1 1.0857291 0.0000036 3 BEND 3 1 2 111.0453460 -0.0000176 4 STRETCH 4 1 1.0859943 -0.0000017 5 BEND 4 1 2 110.5761063 -0.0000048 6 TORSION 4 1 2 3 118.7792495 -0.0000054 7 STRETCH 5 1 1.0853383 -0.0000046 8 BEND 5 1 2 111.2970765 0.0000053 9 TORSION 5 1 2 3 -121.2586472 -0.0000170 10 STRETCH 6 2 1.0859903 -0.0000065 11 BEND 6 2 1 110.5848179 0.0000398 12 TORSION 6 2 1 3 -146.3057656 0.0000384 13 STRETCH 7 2 1.0857128 -0.0000125 14 BEND 7 2 1 111.0591735 0.0000542 15 TORSION 7 2 1 3 94.8979440 0.0066990 16 STRETCH 8 2 1.0853427 -0.0000066 17 BEND 8 2 1 111.3004276 0.0000662 18 TORSION 8 2 1 3 -26.3520825 -0.0000097 MAXIMUM GRADIENT = 0.0000662 RMS GRADIENT = 0.0000265 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7719233834 -0.0025387754 0.0051173813 C 6.0 0.7719025948 0.0033809096 -0.0025333810 H 1.0 -1.1633117761 0.9214275151 0.4197365433 H 1.0 -1.1582885514 -0.0881361131 -1.0062077902 H 1.0 -1.1600736862 -0.8353241039 0.5828431663 H 1.0 1.1515439561 -0.5380005334 -0.8640167108 H 1.0 1.1683000096 -0.4852518140 0.8822713972 H 1.0 1.1620775732 1.0152579785 -0.0453937864 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9174656 1.5438563 2 STRETCH 3 1 2.0517306 1.0857291 3 BEND 3 1 2 1.9381069 111.0453460 4 STRETCH 4 1 2.0522317 1.0859943 5 BEND 4 1 2 1.9299171 110.5761063 6 TORSION 4 1 2 3 2.0730890 118.7792495 7 STRETCH 5 1 2.0509921 1.0853383 8 BEND 5 1 2 1.9425004 111.2970765 9 TORSION 5 1 2 3 -2.1163626 -121.2586472 10 STRETCH 6 2 2.0522243 1.0859903 11 BEND 6 2 1 1.9300692 110.5848179 12 TORSION 6 2 1 3 -2.5535173 -146.3057656 13 STRETCH 7 2 2.0516999 1.0857128 14 BEND 7 2 1 1.9383482 111.0591735 15 TORSION 7 2 1 3 1.6562816 94.8979440 16 STRETCH 8 2 2.0510004 1.0853427 17 BEND 8 2 1 1.9425589 111.3004276 18 TORSION 8 2 1 3 -0.4599306 -26.3520825 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5438563 H 1 1.0857291 2 111.0453460 H 1 1.0859943 2 110.5761063 3 118.7792495 0 H 1 1.0853383 2 111.2970765 3 -121.2586472 0 H 2 1.0859903 1 110.5848179 3 -146.3057656 0 H 2 1.0857128 1 111.0591735 3 94.8979440 0 H 2 1.0853427 1 111.3004276 3 -26.3520825 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5438563 * 1.0857291 * 1.0859943 * 2 C 1.5438563 * 0.0000000 2.1831574 * 2.1774700 * 3 H 1.0857291 * 2.1831574 * 0.0000000 1.7471580 * 4 H 1.0859943 * 2.1774700 * 1.7471580 * 0.0000000 5 H 1.0853383 * 2.1860064 * 1.7643102 * 1.7559544 * 6 H 2.1775766 * 1.0859903 * 3.0226660 2.3575247 * 7 H 2.1833181 * 1.0857128 * 2.7620823 * 3.0227585 8 H 2.1860515 * 1.0853427 * 2.3733070 * 2.7431261 * H H H H 1 C 1.0853383 * 2.1775766 * 2.1833181 * 2.1860515 * 2 C 2.1860064 * 1.0859903 * 1.0857128 * 1.0853427 * 3 H 1.7643102 * 3.0226660 2.7620823 * 2.3733070 * 4 H 1.7559544 * 2.3575247 * 3.0227585 2.7431261 * 5 H 0.0000000 2.7432428 * 2.3735063 * 3.0350819 6 H 2.7432428 * 0.0000000 1.7471649 * 1.7558093 * 7 H 2.3735063 * 1.7471649 * 0.0000000 1.7641233 * 8 H 3.0350819 1.7558093 * 1.7641233 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1967030846 ELECTRONIC ENERGY = -120.5000823537 TOTAL ENERGY = -78.3033792691 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0347 -11.0344 -0.9790 -0.8131 -0.5727 A A A A A 1 C 1 S -0.715918 -0.686608 0.165385 0.145595 -0.000586 2 C 1 S -0.031149 -0.022103 -0.454959 -0.437085 0.001984 3 C 1 X -0.002501 0.003393 -0.056457 0.148070 0.000667 4 C 1 Y -0.000035 -0.000011 -0.000539 -0.000422 -0.378923 5 C 1 Z 0.000078 0.000045 0.001585 0.000933 0.126376 6 C 2 S 0.685873 -0.716623 0.165383 -0.145594 0.000573 7 C 2 S 0.030174 -0.023416 -0.454949 0.437081 -0.001936 8 C 2 X -0.002643 -0.003284 0.056449 0.148113 0.000718 9 C 2 Y -0.000067 0.000046 0.001243 -0.001207 -0.378136 10 C 2 Z -0.000022 0.000053 0.000569 -0.001464 0.128248 11 H 3 S 0.005136 0.004795 -0.112135 -0.169098 -0.228970 12 H 4 S 0.005145 0.004801 -0.112530 -0.168715 -0.071257 13 H 5 S 0.005135 0.004788 -0.112175 -0.168849 0.300284 14 H 6 S -0.004935 0.005017 -0.112525 0.168722 0.070421 15 H 7 S -0.004926 0.005011 -0.112129 0.169118 0.229435 16 H 8 S -0.004925 0.005003 -0.112174 0.168856 -0.299904 6 7 8 9 10 -0.5695 -0.4713 -0.4615 -0.4571 0.6391 A A A A A 1 C 1 S 0.000741 -0.022224 -0.001179 0.000279 0.002026 2 C 1 S -0.002766 0.094262 0.004896 -0.000906 -0.013139 3 C 1 X 0.000498 0.539787 0.018765 0.000645 0.007571 4 C 1 Y -0.125618 0.014059 -0.387881 -0.127052 -0.177123 5 C 1 Z -0.380308 -0.003702 0.125218 -0.389088 -0.693605 6 C 2 S 0.000738 -0.022252 -0.001176 -0.000293 0.002055 7 C 2 S -0.002753 0.094369 0.004890 0.000966 -0.013300 8 C 2 X -0.003282 -0.539752 -0.018836 0.003145 -0.012179 9 C 2 Y -0.129735 -0.012378 0.384792 0.134240 -0.279283 10 C 2 Z -0.378905 0.008896 -0.134912 0.386651 -0.658936 11 H 3 S -0.214207 -0.134592 -0.287704 -0.267513 0.467092 12 H 4 S 0.306460 -0.140333 -0.093730 0.379754 -0.692461 13 H 5 S -0.092523 -0.156139 0.366731 -0.111004 0.244391 14 H 6 S 0.306640 -0.140125 -0.092411 -0.380172 -0.692968 15 H 7 S -0.213586 -0.134715 -0.288737 0.266430 0.464470 16 H 8 S -0.093310 -0.156184 0.366478 0.112229 0.247395 11 12 13 14 15 0.6445 0.6823 0.7364 0.7856 0.8000 A A A A A 1 C 1 S -0.005826 -0.101670 -0.149624 0.172311 -0.034419 2 C 1 S 0.034247 0.584844 0.969396 -1.100876 0.219996 3 C 1 X 0.031559 0.973082 -0.442659 0.232912 -0.026576 4 C 1 Y -0.698939 0.030906 -0.017926 -0.050393 -0.213932 5 C 1 Z 0.172459 0.005735 -0.008614 -0.146885 -0.808388 6 C 2 S 0.005808 0.101915 -0.149214 -0.172529 0.034416 7 C 2 S -0.034125 -0.586406 0.966882 1.102321 -0.219974 8 C 2 X 0.032112 0.972228 0.443890 0.234763 -0.020783 9 C 2 Y -0.660831 0.019364 0.008178 0.046818 0.319915 10 C 2 Z 0.286171 -0.029548 -0.020962 0.146517 0.772907 11 H 3 S 0.539959 0.022672 -0.505220 0.624623 0.325574 12 H 4 S 0.118945 0.055068 -0.527740 0.409382 -0.779050 13 H 5 S -0.673261 0.067545 -0.532259 0.577110 0.147333 14 H 6 S -0.115775 -0.054064 -0.527329 -0.410215 0.779666 15 H 7 S -0.542295 -0.021831 -0.504319 -0.626132 -0.323039 16 H 8 S 0.672276 -0.066922 -0.531536 -0.577101 -0.150520 16 0.8079 A 1 C 1 S 0.003088 2 C 1 S -0.020050 3 C 1 X 0.010724 4 C 1 Y -0.825487 5 C 1 Z 0.228455 6 C 2 S 0.002679 7 C 2 S -0.017442 8 C 2 X -0.010976 9 C 2 Y 0.794878 10 C 2 Z -0.318111 11 H 3 S 0.552384 12 H 4 S 0.124218 13 H 5 S -0.642865 14 H 6 S 0.119908 15 H 7 S 0.552987 16 H 8 S -0.642653 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.2136661446 TWO ELECTRON ENERGY = 67.7135837909 NUCLEAR REPULSION ENERGY = 42.1967030846 ------------------ TOTAL ENERGY = -78.3033792691 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7135837909 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8891179052 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1967030846 ------------------ TOTAL POTENTIAL ENERGY = -155.9788310297 TOTAL KINETIC ENERGY = 77.6754517605 VIRIAL RATIO (V/T) = 2.0080839891 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.044286 0.958691 0.719719 0.577606 0.557710 2 0.958487 1.044490 0.719696 0.577666 0.557324 3 -0.000483 -0.000509 0.093187 0.141190 0.157699 4 -0.000483 -0.000510 0.094040 0.140572 0.015085 5 -0.000484 -0.000508 0.093074 0.140566 0.269900 6 -0.000441 -0.000552 0.094032 0.140588 0.014731 7 -0.000441 -0.000551 0.093177 0.141228 0.158333 8 -0.000441 -0.000551 0.093076 0.140584 0.269217 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.558696 0.836123 0.461439 0.461984 2 0.558690 0.836087 0.461841 0.461981 3 0.135979 0.048013 0.197056 0.169153 4 0.279712 0.052051 0.021225 0.340021 5 0.025629 0.063842 0.319882 0.028826 6 0.280040 0.051905 0.020636 0.340784 7 0.135189 0.048098 0.198474 0.167784 8 0.026066 0.063881 0.319446 0.029467 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98531 2 C 1 S 1.18206 1.01169 3 C 1 X 0.96277 0.99873 4 C 1 Y 1.01898 1.04394 5 C 1 Z 1.02043 1.04570 6 C 2 S 1.99201 1.98531 7 C 2 S 1.18206 1.01169 8 C 2 X 0.96278 0.99873 9 C 2 Y 1.01886 1.04381 10 C 2 Z 1.02056 1.04583 11 H 3 S 0.94128 0.97157 12 H 4 S 0.94171 0.97193 13 H 5 S 0.94073 0.97112 14 H 6 S 0.94172 0.97194 15 H 7 S 0.94129 0.97158 16 H 8 S 0.94074 0.97113 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7214222 2 0.3600661 4.7214553 3 0.3850404 -0.0202026 0.6239634 4 0.3847264 -0.0204305 -0.0227414 0.6257284 5 0.3856589 -0.0200420 -0.0216953 -0.0222051 0.6221328 6 -0.0204267 0.3847254 0.0017207 -0.0055231 0.0004391 7 -0.0201946 0.3850409 0.0004243 0.0017204 -0.0052222 8 -0.0200393 0.3856498 -0.0052250 0.0004390 0.0016606 6 7 8 6 0.6257421 7 -0.0227406 0.6239689 8 -0.0222133 -0.0217060 0.6221783 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176253 -0.176253 6.085359 -0.085359 2 C 6.176262 -0.176262 6.085370 -0.085370 3 H 0.941284 0.058716 0.971569 0.028431 4 H 0.941714 0.058286 0.971933 0.028067 5 H 0.940727 0.059273 0.971118 0.028882 6 H 0.941724 0.058276 0.971942 0.028058 7 H 0.941291 0.058709 0.971576 0.028424 8 H 0.940744 0.059256 0.971132 0.028868 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.544 1.006 1 3 1.086 0.985 1 4 1.086 0.985 1 5 1.085 0.985 2 6 1.086 0.985 2 7 1.086 0.985 2 8 1.085 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.996 0.996 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000051 -0.002134 -0.006546 0.006885 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.86% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.86% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3033792691 -1.597969181E-05-2.588650760E-03 3.606421841E-03-3.808933026E-05 4.190932609E-03 1.335557070E-03-1.479234839E-05 1.441528565E-03-3.216818500E-03 2.771522987E-06 2.861576219E-06 5.638611414E-07-7.602995886E-07-7.570083468E-07-1.026699708E-05 1.575596308E-05 2.384580585E-05 1.853163801E-07 2.336264781E-05-3.051836191E-03 -1.711178057E-03 2.773153590E-05-1.792459619E-05-4.464535301E-06 -5.081599801E-05-2.133943802E-03-6.545543950E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.85% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 34.89120 COORD 2= 0.00000 HAS ENERGY VALUE -78.3033792691 C -0.7719233834 -0.0025387754 0.0051173813 C 0.7719025948 0.0033809096 -0.0025333810 H -1.1633117761 0.9214275151 0.4197365433 H -1.1582885514 -0.0881361131 -1.0062077902 H -1.1600736862 -0.8353241039 0.5828431663 H 1.1515439561 -0.5380005334 -0.8640167108 H 1.1683000096 -0.4852518140 0.8822713972 H 1.1620775732 1.0152579785 -0.0453937864 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.06229102 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00219148 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00001211 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.7097100 97.9591680 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7661550996 -0.0008223220 -0.0006963282 C 6.0 0.7647486656 0.0422469791 0.0192215839 H 1.0 -1.1967731243 0.8382433608 0.5929325817 H 1.0 -1.1542509767 0.0816340509 -1.0420912240 H 1.0 -1.1443564446 -0.9558594962 0.4313522203 H 1.0 1.1953692725 -0.7970864697 -0.5740267961 H 1.0 1.1738074323 -0.6574518326 0.7840831994 H 1.0 1.1429500105 0.9972841533 -0.4128269646 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.7097100 97.9591680 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 97.9591680 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.82% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04798476E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9099 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.74% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.225005410 -78.225005410 0.078584233 0.041519707 0.000000000 1.000000000 2 1 0 -78.241619385 -0.016613975 0.046785569 0.014056470 0.000000000 1.000000000 3 2 0 -78.244043837 -0.002424452 0.002635984 0.001184028 0.000000000 1.000000000 4 3 0 -78.244067609 -0.000023771 0.001481176 0.000483878 0.000000000 1.000000000 5 4 0 -78.244071212 -0.000003603 0.000145736 0.000054432 0.000000000 1.000000000 6 5 0 -78.244071282 -0.000000071 0.000067833 0.000015132 0.000000000 1.000000000 7 6 0 -78.244071290 -0.000000008 0.000004355 0.000002635 0.000000000 1.000000000 8 7 0 -78.244071290 0.000000000 0.000001635 0.000000782 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2440712903 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 232.00%, TOTAL = 94.89% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.86% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.77% NSERCH= 0 ENERGY= -78.2440713 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0264849 0.0018938 0.0001326 2 C 6.0 -0.0264484 0.0891602 0.0357034 3 H 1.0 -0.0086459 0.0176854 0.0118928 4 H 1.0 -0.0070371 0.0004281 -0.0218265 5 H 1.0 -0.0077365 -0.0205358 0.0095292 6 H 1.0 0.0294321 -0.0312804 0.0556435 7 H 1.0 0.0034616 -0.0784286 -0.0515177 8 H 1.0 -0.0095106 0.0210772 -0.0395574 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0030455 2 STRETCH 3 1 1.1143870 0.0229922 3 BEND 3 1 2 110.9854990 -0.0005514 4 STRETCH 4 1 1.1144150 0.0228787 5 BEND 4 1 2 110.9869450 -0.0020043 6 TORSION 4 1 2 3 119.9932530 0.0026079 7 STRETCH 5 1 1.1143600 0.0239200 8 BEND 5 1 2 110.9948120 -0.0008657 9 TORSION 5 1 2 3 -120.0061940 0.0004080 10 STRETCH 6 2 1.1143870 0.0053109 11 BEND 6 2 1 110.9854990 0.0617102 12 TORSION 6 2 1 3 179.9743770 -0.1251905 13 STRETCH 7 2 1.1144150 0.0151546 14 BEND 7 2 1 110.9869450 -0.0109239 15 TORSION 7 2 1 3 97.9591680 0.1819221 16 STRETCH 8 2 1.1143600 0.0301728 17 BEND 8 2 1 110.9948120 -0.0456488 18 TORSION 8 2 1 3 -59.9938060 -0.0527246 MAXIMUM GRADIENT = 0.1251905 RMS GRADIENT = 0.0389285 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.665204 TRIM/QA LAMBDA FOR NON-TS MODES = -0.30032455 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01010362 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003718 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.75% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7667031720 -0.0062409104 -0.0026965755 C 6.0 0.7663745026 0.0402205697 0.0264075847 H 1.0 -1.1962438638 0.8484121222 0.5304963960 H 1.0 -1.1444760037 0.0219184636 -1.0303128902 H 1.0 -1.1419943778 -0.9194485474 0.4691909397 H 1.0 1.0763907978 -0.7121493671 -0.7284271766 H 1.0 1.1870737238 -0.6017442433 0.8167448946 H 1.0 1.2231631348 0.9584216540 -0.3400150273 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8989488 1.5340577 2 STRETCH 3 1 2.0694285 1.0950944 3 BEND 3 1 2 1.9381169 111.0459190 4 STRETCH 4 1 2.0696604 1.0952171 5 BEND 4 1 2 1.9409209 111.2065753 6 TORSION 4 1 2 3 2.0895386 119.7217403 7 STRETCH 5 1 2.0679075 1.0942895 8 BEND 5 1 2 1.9388807 111.0896791 9 TORSION 5 1 2 3 -2.0952446 -120.0486714 10 STRETCH 6 2 2.0974650 1.1099307 11 BEND 6 2 1 1.8190388 104.2232466 12 TORSION 6 2 1 3 -2.9145550 -166.9917021 13 STRETCH 7 2 2.0819086 1.1016986 14 BEND 7 2 1 1.9579802 112.1840002 15 TORSION 7 2 1 3 1.7097100 97.9591680 16 STRETCH 8 2 2.0579930 1.0890430 17 BEND 8 2 1 2.0245301 115.9970310 18 TORSION 8 2 1 3 -0.9512831 -54.5045060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5340577 H 1 1.0950944 2 111.0459190 H 1 1.0952171 2 111.2065753 3 119.7217403 0 H 1 1.0942895 2 111.0896791 3 -120.0486714 0 H 2 1.1099307 1 104.2232466 3 -166.9917021 0 H 2 1.1016986 1 112.1840002 3 97.9591680 0 H 2 1.0890430 1 115.9970310 3 -54.5045060 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5340577 * 1.0950944 * 1.0952171 * 2 C 1.5340577 * 0.0000000 2.1815476 * 2.1836535 * 3 H 1.0950944 * 2.1815476 * 0.0000000 1.7668892 * 4 H 1.0952171 * 2.1836535 * 1.7668892 * 0.0000000 5 H 1.0942895 * 2.1814889 * 1.7697550 * 1.7705055 * 6 H 2.1028521 * 1.1099307 * 3.0306945 2.3584401 * 7 H 2.2007618 * 1.1016986 * 2.8044776 * 3.0391943 8 H 2.2369456 * 1.0890430 * 2.5736011 * 2.6380418 * H H H H 1 C 1.0942895 * 2.1028521 * 2.2007618 * 2.2369456 * 2 C 2.1814889 * 1.1099307 * 1.1016986 * 1.0890430 * 3 H 1.7697550 * 3.0306945 2.8044776 * 2.5736011 * 4 H 1.7705055 * 2.3584401 * 3.0391943 2.6380418 * 5 H 0.0000000 2.5295246 * 2.3761919 * 3.1265286 6 H 2.5295246 * 0.0000000 1.5530604 * 1.7213987 * 7 H 2.3761919 * 1.5530604 * 0.0000000 1.9425534 * 8 H 3.1265286 1.7213987 * 1.9425534 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.74% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06971731E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9098 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 307.22%, TOTAL = 94.91% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.276612259 -78.276612259 0.022139042 0.011787597 0.000000000 1.000000000 2 1 0 -78.278809141 -0.002196883 0.010439319 0.003670770 0.000000000 1.000000000 3 2 0 -78.279042923 -0.000233782 0.000541019 0.000189503 0.000000000 1.000000000 4 3 0 -78.279043622 -0.000000699 0.000130738 0.000063226 0.000000000 1.000000000 5 4 0 -78.279043671 -0.000000048 0.000012918 0.000007053 0.000000000 1.000000000 6 5 0 -78.279043671 -0.000000001 0.000003476 0.000001164 0.000000000 1.000000000 7 6 0 -78.279043671 0.000000000 0.000000440 0.000000171 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2790436714 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.83% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.81% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.72% NSERCH= 1 ENERGY= -78.2790437 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0138217 -0.0150373 -0.0086495 2 C 6.0 -0.0150112 0.0895370 0.0507903 3 H 1.0 -0.0006948 0.0066469 0.0024949 4 H 1.0 -0.0040374 -0.0008056 -0.0071551 5 H 1.0 -0.0044098 -0.0057558 0.0036470 6 H 1.0 0.0101915 -0.0213391 0.0120000 7 H 1.0 0.0013741 -0.0505772 -0.0243335 8 H 1.0 -0.0012341 -0.0026689 -0.0287941 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5340577 -0.0040405 2 STRETCH 3 1 1.0950944 0.0066748 3 BEND 3 1 2 111.0459190 -0.0043268 4 STRETCH 4 1 1.0952171 0.0080854 5 BEND 4 1 2 111.2065753 0.0028200 6 TORSION 4 1 2 3 119.7217403 0.0018461 7 STRETCH 5 1 1.0942895 0.0078884 8 BEND 5 1 2 111.0896791 0.0037095 9 TORSION 5 1 2 3 -120.0486714 0.0012679 10 STRETCH 6 2 1.1099307 0.0091505 11 BEND 6 2 1 104.2232466 0.0162676 12 TORSION 6 2 1 3 -166.9917021 -0.0480852 13 STRETCH 7 2 1.1016986 0.0125399 14 BEND 7 2 1 112.1840002 -0.0120401 15 TORSION 7 2 1 3 97.9591680 0.1049077 16 STRETCH 8 2 1.0890430 0.0069203 17 BEND 8 2 1 115.9970310 -0.0112051 18 TORSION 8 2 1 3 -54.5045060 -0.0510014 MAXIMUM GRADIENT = 0.0510014 RMS GRADIENT = 0.0182137 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0349723811 PREDICTED ENERGY CHANGE WAS -0.0382602819 RATIO= 0.914 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.385910 RADIUS OF STEP TAKEN= 0.38591 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01077314 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00005234 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1036.38%, TOTAL = 94.94% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7735185362 -0.0042350089 -0.0023553679 C 6.0 0.7694687546 0.0227688097 0.0184432367 H 1.0 -1.2168574282 0.8771533564 0.4453762642 H 1.0 -1.1252028663 -0.0480298185 -1.0222072053 H 1.0 -1.1242669555 -0.8697943525 0.5392085011 H 1.0 1.0088170776 -0.6331042270 -0.8139166984 H 1.0 1.2498897799 -0.5178730836 0.8093349168 H 1.0 1.2558404501 0.9709694039 -0.1493512123 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9165347 1.5433637 2 STRETCH 3 1 2.0474190 1.0834475 3 BEND 3 1 2 1.9706574 112.9103501 4 STRETCH 4 1 2.0402896 1.0796748 5 BEND 4 1 2 1.9167473 109.8215307 6 TORSION 4 1 2 3 2.0795271 119.1481259 7 STRETCH 5 1 2.0401244 1.0795874 8 BEND 5 1 2 1.9093040 109.3950585 9 TORSION 5 1 2 3 -2.1035046 -120.5219352 10 STRETCH 6 2 2.0530116 1.0864070 11 BEND 6 2 1 1.7715116 101.5001393 12 TORSION 6 2 1 3 -2.7111025 -155.3347325 13 STRETCH 7 2 2.0252784 1.0717312 14 BEND 7 2 1 2.0367506 116.6972110 15 TORSION 7 2 1 3 1.7097100 97.9591680 16 STRETCH 8 2 2.0386254 1.0787941 17 BEND 8 2 1 2.0533245 117.6468288 18 TORSION 8 2 1 3 -0.6553637 -37.5495765 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5433637 H 1 1.0834475 2 112.9103501 H 1 1.0796748 2 109.8215307 3 119.1481259 0 H 1 1.0795874 2 109.3950585 3 -120.5219352 0 H 2 1.0864070 1 101.5001393 3 -155.3347325 0 H 2 1.0717312 1 116.6972110 3 97.9591680 0 H 2 1.0787941 1 117.6468288 3 -37.5495765 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5433637 * 1.0834475 * 1.0796748 * 2 C 1.5433637 * 0.0000000 2.2040273 * 2.1628098 * 3 H 1.0834475 * 2.2040273 * 0.0000000 1.7372869 * 4 H 1.0796748 * 2.1628098 * 1.7372869 * 0.0000000 5 H 1.0795874 * 2.1573364 * 1.7519143 * 1.7644594 * 6 H 2.0568978 * 1.0864070 * 2.9699030 * 2.2225522 * 7 H 2.2398318 * 1.0717312 * 2.8571676 * 3.0358466 8 H 2.2563088 * 1.0787941 * 2.5449434 * 2.7330577 * H H H H 1 C 1.0795874 * 2.0568978 * 2.2398318 * 2.2563088 * 2 C 2.1573364 * 1.0864070 * 1.0717312 * 1.0787941 * 3 H 1.7519143 * 2.9699030 * 2.8571676 * 2.5449434 * 4 H 1.7644594 * 2.2225522 * 3.0358466 2.7330577 * 5 H 0.0000000 2.5371278 * 2.4152509 * 3.0866547 6 H 2.5371278 * 0.0000000 1.6450958 * 1.7537731 * 7 H 2.4152509 * 1.6450958 * 0.0000000 1.7708095 * 8 H 3.0866547 1.7537731 * 1.7708095 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.92% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08648630E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.85% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.291434749 -78.291434749 0.034551227 0.016864438 0.000000000 1.000000000 2 1 0 -78.294633080 -0.003198331 0.014663672 0.005570651 0.000000000 1.000000000 3 2 0 -78.294952143 -0.000319063 0.000793986 0.000249226 0.000000000 1.000000000 4 3 0 -78.294953051 -0.000000908 0.000199225 0.000064858 0.000000000 1.000000000 5 4 0 -78.294953105 -0.000000054 0.000017799 0.000008189 0.000000000 1.000000000 6 5 0 -78.294953105 -0.000000001 0.000005251 0.000002112 0.000000000 1.000000000 7 6 0 -78.294953105 0.000000000 0.000000586 0.000000287 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2949531054 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.78% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.75% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.29%, TOTAL = 94.90% NSERCH= 2 ENERGY= -78.2949531 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0060226 -0.0173896 -0.0170902 2 C 6.0 0.0006552 0.0365918 0.0382404 3 H 1.0 0.0000810 -0.0015405 -0.0044734 4 H 1.0 0.0016239 0.0024905 0.0044393 5 H 1.0 0.0043431 0.0050610 0.0003191 6 H 1.0 -0.0114566 -0.0092694 0.0087776 7 H 1.0 0.0055800 -0.0081831 -0.0273084 8 H 1.0 0.0051960 -0.0077607 -0.0029045 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5433637 0.0004002 2 STRETCH 3 1 1.0834475 -0.0031350 3 BEND 3 1 2 112.9103501 0.0027267 4 STRETCH 4 1 1.0796748 -0.0048233 5 BEND 4 1 2 109.8215307 -0.0001982 6 TORSION 4 1 2 3 119.1481259 -0.0044077 7 STRETCH 5 1 1.0795874 -0.0053086 8 BEND 5 1 2 109.3950585 -0.0057791 9 TORSION 5 1 2 3 -120.5219352 0.0055680 10 STRETCH 6 2 1.0864070 -0.0036531 11 BEND 6 2 1 101.5001393 -0.0225627 12 TORSION 6 2 1 3 -155.3347325 -0.0254551 13 STRETCH 7 2 1.0717312 -0.0135231 14 BEND 7 2 1 116.6972110 0.0252607 15 TORSION 7 2 1 3 97.9591680 0.0406769 16 STRETCH 8 2 1.0787941 -0.0040269 17 BEND 8 2 1 117.6468288 0.0158528 18 TORSION 8 2 1 3 -37.5495765 -0.0078670 MAXIMUM GRADIENT = 0.0254551 RMS GRADIENT = 0.0117225 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0159094340 PREDICTED ENERGY CHANGE WAS -0.0145963686 RATIO= 1.090 NR STEP HAS LENGTH = 0.299359 RADIUS OF STEP TAKEN= 0.29936 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00689451 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001417 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.89% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7731386468 -0.0004597253 0.0053513464 C 6.0 0.7736720937 0.0072901008 0.0054331839 H 1.0 -1.2003267532 0.9135254858 0.4003017718 H 1.0 -1.1293653241 -0.1207718941 -1.0080683694 H 1.0 -1.1439989435 -0.8381661718 0.5811018442 H 1.0 1.0847258447 -0.5162845796 -0.8894673873 H 1.0 1.1745032571 -0.5131010827 0.8652499027 H 1.0 1.2081102585 0.9934702064 -0.0775272509 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9230854 1.5468302 2 STRETCH 3 1 2.0474068 1.0834410 3 BEND 3 1 2 1.9714687 112.9568343 4 STRETCH 4 1 2.0426462 1.0809218 5 BEND 4 1 2 1.9072708 109.2785688 6 TORSION 4 1 2 3 2.0942851 119.9936993 7 STRETCH 5 1 2.0447309 1.0820250 8 BEND 5 1 2 1.9247328 110.2790639 9 TORSION 5 1 2 3 -2.1313272 -122.1160530 10 STRETCH 6 2 2.0455636 1.0824657 11 BEND 6 2 1 1.8596838 106.5520348 12 TORSION 6 2 1 3 -2.5085037 -143.7266756 13 STRETCH 7 2 2.0447128 1.0820154 14 BEND 7 2 1 1.9477357 111.5970354 15 TORSION 7 2 1 3 1.7097100 97.9591680 16 STRETCH 8 2 2.0424523 1.0808192 17 BEND 8 2 1 1.9894327 113.9860996 18 TORSION 8 2 1 3 -0.4911939 -28.1433368 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5468302 H 1 1.0834410 2 112.9568343 H 1 1.0809218 2 109.2785688 3 119.9936993 0 H 1 1.0820250 2 110.2790639 3 -122.1160530 0 H 2 1.0824657 1 106.5520348 3 -143.7266756 0 H 2 1.0820154 1 111.5970354 3 97.9591680 0 H 2 1.0808192 1 113.9860996 3 -28.1433368 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5468302 * 1.0834410 * 1.0809218 * 2 C 1.5468302 * 0.0000000 2.2076810 * 2.1598927 * 3 H 1.0834410 * 2.2076810 * 0.0000000 1.7488033 * 4 H 1.0809218 * 2.1598927 * 1.7488033 * 0.0000000 5 H 1.0820250 * 2.1733966 * 1.7618982 * 1.7436544 * 6 H 2.1256614 * 1.0824657 * 2.9881979 * 2.2522647 * 7 H 2.1898712 * 1.0820154 * 2.8091383 * 2.9951718 * 8 H 2.2181327 * 1.0808192 * 2.4566808 * 2.7515876 * H H H H 1 C 1.0820250 * 2.1256614 * 2.1898712 * 2.2181327 * 2 C 2.1733966 * 1.0824657 * 1.0820154 * 1.0808192 * 3 H 1.7618982 * 2.9881979 * 2.8091383 * 2.4566808 * 4 H 1.7436544 * 2.2522647 * 2.9951718 * 2.7515876 * 5 H 0.0000000 2.6894973 * 2.3583596 * 3.0530480 6 H 2.6894973 * 0.0000000 1.7570153 * 1.7186710 * 7 H 2.3583596 * 1.7570153 * 0.0000000 1.7775588 * 8 H 3.0530480 1.7186710 * 1.7775588 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.87% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08358795E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9049 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.80% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.298738083 -78.298738083 0.035073581 0.014384815 0.000000000 1.000000000 2 1 0 -78.301301962 -0.002563878 0.015423978 0.004521400 0.000000000 1.000000000 3 2 0 -78.301578353 -0.000276391 0.000536918 0.000232479 0.000000000 1.000000000 4 3 0 -78.301578866 -0.000000513 0.000208654 0.000058369 0.000000000 1.000000000 5 4 0 -78.301578903 -0.000000037 0.000011456 0.000005790 0.000000000 1.000000000 6 5 0 -78.301578903 0.000000000 0.000002498 0.000001198 0.000000000 1.000000000 7 6 0 -78.301578903 0.000000000 0.000000424 0.000000206 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3015789031 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 314.74%, TOTAL = 94.97% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.94% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.85% NSERCH= 3 ENERGY= -78.3015789 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0052358 -0.0032152 -0.0004602 2 C 6.0 0.0071695 0.0074191 0.0147141 3 H 1.0 -0.0006755 -0.0010058 -0.0036500 4 H 1.0 0.0033659 -0.0015440 0.0035880 5 H 1.0 0.0019493 0.0013967 -0.0025673 6 H 1.0 -0.0069640 0.0063869 -0.0014068 7 H 1.0 -0.0025393 -0.0030091 -0.0034088 8 H 1.0 0.0029298 -0.0064286 -0.0068090 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5468302 0.0006180 2 STRETCH 3 1 1.0834410 -0.0019127 3 BEND 3 1 2 112.9568343 0.0031724 4 STRETCH 4 1 1.0809218 -0.0043013 5 BEND 4 1 2 109.2785688 -0.0041943 6 TORSION 4 1 2 3 119.9936993 0.0037927 7 STRETCH 5 1 1.0820250 -0.0031155 8 BEND 5 1 2 110.2790639 -0.0019103 9 TORSION 5 1 2 3 -122.1160530 -0.0025461 10 STRETCH 6 2 1.0824657 -0.0039274 11 BEND 6 2 1 106.5520348 -0.0124052 12 TORSION 6 2 1 3 -143.7266756 0.0122557 13 STRETCH 7 2 1.0820154 -0.0022022 14 BEND 7 2 1 111.5970354 -0.0038351 15 TORSION 7 2 1 3 97.9591680 0.0082333 16 STRETCH 8 2 1.0808192 -0.0041654 17 BEND 8 2 1 113.9860996 0.0102621 18 TORSION 8 2 1 3 -28.1433368 -0.0136719 MAXIMUM GRADIENT = 0.0136719 RMS GRADIENT = 0.0063817 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0066257977 PREDICTED ENERGY CHANGE WAS -0.0061443747 RATIO= 1.078 GDIIS STEP HAS LENGTH = 0.128949 RADIUS OF STEP TAKEN= 0.12895 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00176326 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000185 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.84% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727791015 -0.0008398837 0.0058745497 C 6.0 0.7736511277 0.0024739903 -0.0021794069 H 1.0 -1.1784136218 0.9295704380 0.3859594819 H 1.0 -1.1577809897 -0.1273270802 -1.0016743647 H 1.0 -1.1588215073 -0.8192089931 0.6046707445 H 1.0 1.1366834426 -0.5126237021 -0.8904160390 H 1.0 1.1806639991 -0.5026611771 0.8703856865 H 1.0 1.1672856095 1.0127935631 -0.0129228733 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9223759 1.5464548 2 STRETCH 3 1 2.0481243 1.0838207 3 BEND 3 1 2 1.9543781 111.9776193 4 STRETCH 4 1 2.0522289 1.0859928 5 BEND 4 1 2 1.9282908 110.4829241 6 TORSION 4 1 2 3 2.0801901 119.1861108 7 STRETCH 5 1 2.0504300 1.0850408 8 BEND 5 1 2 1.9393545 111.1168256 9 TORSION 5 1 2 3 -2.1254869 -121.7814301 10 STRETCH 6 2 2.0580518 1.0890741 11 BEND 6 2 1 1.9140674 109.6679835 12 TORSION 6 2 1 3 -2.4834528 -142.2913617 13 STRETCH 7 2 2.0546728 1.0872860 14 BEND 7 2 1 1.9488985 111.6636594 15 TORSION 7 2 1 3 1.7097100 97.9591680 16 STRETCH 8 2 2.0491195 1.0843473 17 BEND 8 2 1 1.9444909 111.4111247 18 TORSION 8 2 1 3 -0.3941568 -22.5835215 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5464548 H 1 1.0838207 2 111.9776193 H 1 1.0859928 2 110.4829241 3 119.1861108 0 H 1 1.0850408 2 111.1168256 3 -121.7814301 0 H 2 1.0890741 1 109.6679835 3 -142.2913617 0 H 2 1.0872860 1 111.6636594 3 97.9591680 0 H 2 1.0843473 1 111.4111247 3 -22.5835215 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5464548 * 1.0838207 * 1.0859928 * 2 C 1.5464548 * 0.0000000 2.1956130 * 2.1785932 * 3 H 1.0838207 * 2.1956130 * 0.0000000 1.7444156 * 4 H 1.0859928 * 2.1785932 * 1.7444156 * 0.0000000 5 H 1.0850408 * 2.1858363 * 1.7625118 * 1.7490129 * 6 H 2.1705545 * 1.0890741 * 3.0114337 2.3292486 * 7 H 2.1943437 * 1.0872860 * 2.8019999 * 3.0189087 8 H 2.1889854 * 1.0843473 * 2.3808272 * 2.7719017 * H H H H 1 C 1.0850408 * 2.1705545 * 2.1943437 * 2.1889854 * 2 C 2.1858363 * 1.0890741 * 1.0872860 * 1.0843473 * 3 H 1.7625118 * 3.0114337 2.8019999 * 2.3808272 * 4 H 1.7490129 * 2.3292486 * 3.0189087 2.7719017 * 5 H 0.0000000 2.7565598 * 2.3757103 * 3.0246371 6 H 2.7565598 * 0.0000000 1.7613791 * 1.7600649 * 7 H 2.3757103 * 1.7613791 * 0.0000000 1.7541425 * 8 H 3.0246371 1.7600649 * 1.7541425 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.83% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07763618E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.75% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302242755 -78.302242755 0.013762907 0.008432849 0.000000000 1.000000000 2 1 0 -78.302814685 -0.000571930 0.006718656 0.002874316 0.000000000 1.000000000 3 2 0 -78.302881568 -0.000066883 0.000283946 0.000160805 0.000000000 1.000000000 4 3 0 -78.302881731 -0.000000163 0.000106455 0.000032699 0.000000000 1.000000000 5 4 0 -78.302881742 -0.000000010 0.000003579 0.000002314 0.000000000 1.000000000 6 5 0 -78.302881742 0.000000000 0.000001016 0.000000573 0.000000000 1.000000000 7 6 0 -78.302881742 0.000000000 0.000000140 0.000000071 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3028817416 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 302.45%, TOTAL = 94.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.89% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.79% NSERCH= 4 ENERGY= -78.3028817 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002710 0.0014186 0.0038900 2 C 6.0 0.0010611 0.0034372 0.0027350 3 H 1.0 -0.0008223 -0.0005316 -0.0041383 4 H 1.0 -0.0005236 -0.0006507 0.0002913 5 H 1.0 0.0001604 -0.0002408 -0.0010464 6 H 1.0 -0.0013974 -0.0010036 -0.0037990 7 H 1.0 0.0016330 -0.0011071 0.0005076 8 H 1.0 0.0001597 -0.0013219 0.0015599 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5464548 0.0014512 2 STRETCH 3 1 1.0838207 -0.0015999 3 BEND 3 1 2 111.9776193 0.0030934 4 STRETCH 4 1 1.0859928 -0.0000088 5 BEND 4 1 2 110.4829241 0.0011601 6 TORSION 4 1 2 3 119.1861108 0.0013078 7 STRETCH 5 1 1.0850408 -0.0004530 8 BEND 5 1 2 111.1168256 -0.0000048 9 TORSION 5 1 2 3 -121.7814301 -0.0018873 10 STRETCH 6 2 1.0890741 0.0031073 11 BEND 6 2 1 109.6679835 -0.0053012 12 TORSION 6 2 1 3 -142.2913617 0.0020346 13 STRETCH 7 2 1.0872860 0.0015330 14 BEND 7 2 1 111.6636594 0.0023480 15 TORSION 7 2 1 3 97.9591680 0.0013423 16 STRETCH 8 2 1.0843473 -0.0011891 17 BEND 8 2 1 111.4111247 0.0012828 18 TORSION 8 2 1 3 -22.5835215 0.0029555 MAXIMUM GRADIENT = 0.0053012 RMS GRADIENT = 0.0021423 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0013028385 PREDICTED ENERGY CHANGE WAS -0.0012790675 RATIO= 1.019 GDIIS STEP HAS LENGTH = 0.034458 RADIUS OF STEP TAKEN= 0.03446 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00012863 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.77% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7724589263 -0.0024753057 0.0058352228 C 6.0 0.7715934022 0.0026657455 -0.0030508501 H 1.0 -1.1635371110 0.9339231524 0.3926163175 H 1.0 -1.1556694018 -0.1182321890 -1.0037428679 H 1.0 -1.1584447558 -0.8176664801 0.6098280645 H 1.0 1.1540340934 -0.5113059298 -0.8787701200 H 1.0 1.1728931996 -0.5051400817 0.8674421381 H 1.0 1.1610296231 1.0161540717 -0.0205265125 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9179005 1.5440865 2 STRETCH 3 1 2.0522320 1.0859944 3 BEND 3 1 2 1.9382942 111.0560762 4 STRETCH 4 1 2.0523312 1.0860469 5 BEND 4 1 2 1.9260693 110.3556417 6 TORSION 4 1 2 3 2.0726424 118.7536618 7 STRETCH 5 1 2.0513141 1.0855087 8 BEND 5 1 2 1.9404315 111.1785338 9 TORSION 5 1 2 3 -2.1157755 -121.2250082 10 STRETCH 6 2 2.0504286 1.0850401 11 BEND 6 2 1 1.9342738 110.8257237 12 TORSION 6 2 1 3 -2.4928958 -142.8324108 13 STRETCH 7 2 2.0498663 1.0847425 14 BEND 7 2 1 1.9431022 111.3315540 15 TORSION 7 2 1 3 1.7097100 97.9591680 16 STRETCH 8 2 2.0520064 1.0858750 17 BEND 8 2 1 1.9410269 111.2126504 18 TORSION 8 2 1 3 -0.4042071 -23.1593592 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5440865 H 1 1.0859944 2 111.0560762 H 1 1.0860469 2 110.3556417 3 118.7536618 0 H 1 1.0855087 2 111.1785338 3 -121.2250082 0 H 2 1.0850401 1 110.8257237 3 -142.8324108 0 H 2 1.0847425 1 111.3315540 3 97.9591680 0 H 2 1.0858750 1 111.2126504 3 -23.1593592 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5440865 * 1.0859944 * 1.0860469 * 2 C 1.5440865 * 0.0000000 2.1836948 * 2.1749351 * 3 H 1.0859944 * 2.1836948 * 0.0000000 1.7484026 * 4 H 1.0860469 * 2.1749351 * 1.7484026 * 0.0000000 5 H 1.0855087 * 2.1848599 * 1.7650136 * 1.7586436 * 6 H 2.1800942 * 1.0850401 * 3.0126810 2.3462428 * 7 H 2.1861915 * 1.0847425 * 2.7848284 * 3.0121811 8 H 2.1855614 * 1.0858750 * 2.3624266 * 2.7605508 * H H H H 1 C 1.0855087 * 2.1800942 * 2.1861915 * 2.1855614 * 2 C 2.1848599 * 1.0850401 * 1.0847425 * 1.0858750 * 3 H 1.7650136 * 3.0126810 2.7848284 * 2.3624266 * 4 H 1.7586436 * 2.3462428 * 3.0121811 2.7605508 * 5 H 0.0000000 2.7671899 * 2.3662575 * 3.0232774 6 H 2.7671899 * 0.0000000 1.7463250 * 1.7520745 * 7 H 2.3662575 * 1.7463250 * 0.0000000 1.7615235 * 8 H 3.0232774 1.7520745 * 1.7615235 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.76% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07919180E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 300.61%, TOTAL = 94.92% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302974171 -78.302974171 0.003909422 0.001582727 0.000000000 1.000000000 2 1 0 -78.303008759 -0.000034588 0.001863751 0.000546087 0.000000000 1.000000000 3 2 0 -78.303012671 -0.000003912 0.000096480 0.000050561 0.000000000 1.000000000 4 3 0 -78.303012689 -0.000000018 0.000016698 0.000009719 0.000000000 1.000000000 5 4 0 -78.303012690 -0.000000001 0.000001855 0.000000758 0.000000000 1.000000000 6 5 0 -78.303012690 0.000000000 0.000000347 0.000000137 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3030126900 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.82% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 244.32%, TOTAL = 94.97% NSERCH= 5 ENERGY= -78.3030127 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0006137 -0.0020169 0.0035496 2 C 6.0 -0.0011095 0.0013260 0.0014851 3 H 1.0 -0.0000130 0.0016367 -0.0029981 4 H 1.0 0.0006692 0.0002040 -0.0004457 5 H 1.0 0.0004833 -0.0002109 0.0004240 6 H 1.0 0.0002155 0.0009151 0.0005584 7 H 1.0 0.0001401 -0.0021805 -0.0023600 8 H 1.0 0.0002282 0.0003266 -0.0002132 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5440865 -0.0005214 2 STRETCH 3 1 1.0859944 0.0003482 3 BEND 3 1 2 111.0560762 -0.0002964 4 STRETCH 4 1 1.0860469 0.0001565 5 BEND 4 1 2 110.3556417 -0.0015911 6 TORSION 4 1 2 3 118.7536618 -0.0004813 7 STRETCH 5 1 1.0855087 0.0002225 8 BEND 5 1 2 111.1785338 -0.0012330 9 TORSION 5 1 2 3 -121.2250082 0.0004147 10 STRETCH 6 2 1.0850401 -0.0008082 11 BEND 6 2 1 110.8257237 0.0011028 12 TORSION 6 2 1 3 -142.8324108 0.0009644 13 STRETCH 7 2 1.0847425 -0.0008213 14 BEND 7 2 1 111.3315540 0.0009796 15 TORSION 7 2 1 3 97.9591680 0.0058671 16 STRETCH 8 2 1.0858750 0.0003901 17 BEND 8 2 1 111.2126504 0.0001966 18 TORSION 8 2 1 3 -23.1593592 -0.0003960 MAXIMUM GRADIENT = 0.0015911 RMS GRADIENT = 0.0007376 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001309484 PREDICTED ENERGY CHANGE WAS -0.0001512899 RATIO= 0.866 GDIIS STEP HAS LENGTH = 0.011747 RADIUS OF STEP TAKEN= 0.01175 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001244 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.96% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7720704375 -0.0027494041 0.0056983211 C 6.0 0.7724028435 0.0034675444 -0.0030300173 H 1.0 -1.1637240903 0.9325603104 0.3938352717 H 1.0 -1.1607823900 -0.1181746257 -1.0015094590 H 1.0 -1.1621527169 -0.8178132196 0.6066948096 H 1.0 1.1517480056 -0.5152843688 -0.8780894520 H 1.0 1.1700340463 -0.5066678696 0.8687928716 H 1.0 1.1609192441 1.0168290770 -0.0214950095 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9187018 1.5445105 2 STRETCH 3 1 2.0517650 1.0857473 3 BEND 3 1 2 1.9382784 111.0551699 4 STRETCH 4 1 2.0518001 1.0857658 5 BEND 4 1 2 1.9317687 110.6821952 6 TORSION 4 1 2 3 2.0738796 118.8245494 7 STRETCH 5 1 2.0507577 1.0852143 8 BEND 5 1 2 1.9450694 111.4442683 9 TORSION 5 1 2 3 -2.1163243 -121.2564479 10 STRETCH 6 2 2.0516677 1.0856958 11 BEND 6 2 1 1.9305311 110.6112818 12 TORSION 6 2 1 3 -2.4990426 -143.1845957 13 STRETCH 7 2 2.0513966 1.0855523 14 BEND 7 2 1 1.9389088 111.0912891 15 TORSION 7 2 1 3 1.7097100 97.9591680 16 STRETCH 8 2 2.0511909 1.0854435 17 BEND 8 2 1 1.9409715 111.2094747 18 TORSION 8 2 1 3 -0.4068132 -23.3086781 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5445105 H 1 1.0857473 2 111.0551699 H 1 1.0857658 2 110.6821952 3 118.8245494 0 H 1 1.0852143 2 111.4442683 3 -121.2564479 0 H 2 1.0856958 1 110.6112818 3 -143.1845957 0 H 2 1.0855523 1 111.0912891 3 97.9591680 0 H 2 1.0854435 1 111.2094747 3 -23.3086781 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5445105 * 1.0857473 * 1.0857658 * 2 C 1.5445105 * 0.0000000 2.1838734 * 2.1792116 * 3 H 1.0857473 * 2.1838734 * 0.0000000 1.7467225 * 4 H 1.0857658 * 2.1792116 * 1.7467225 * 0.0000000 5 H 1.0852143 * 2.1883262 * 1.7632694 * 1.7538007 * 6 H 2.1782677 * 1.0856958 * 3.0125500 2.3496224 * 7 H 2.1841785 * 1.0855523 * 2.7826947 * 3.0135798 8 H 2.1855729 * 1.0854435 * 2.3629573 * 2.7638669 * H H H H 1 C 1.0852143 * 2.1782677 * 2.1841785 * 2.1855729 * 2 C 2.1883262 * 1.0856958 * 1.0855523 * 1.0854435 * 3 H 1.7632694 * 3.0125500 2.7826947 * 2.3629573 * 4 H 1.7538007 * 2.3496224 * 3.0135798 2.7638669 * 5 H 0.0000000 2.7659075 * 2.3674040 * 3.0260863 6 H 2.7659075 * 0.0000000 1.7469993 * 1.7553375 * 7 H 2.3674040 * 1.7469993 * 0.0000000 1.7645789 * 8 H 3.0260863 1.7553375 * 1.7645789 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.94% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07889849E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.87% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303022248 -78.303022248 0.000889881 0.000452105 0.000000000 1.000000000 2 1 0 -78.303024954 -0.000002705 0.000358291 0.000112456 0.000000000 1.000000000 3 2 0 -78.303025174 -0.000000221 0.000020832 0.000017684 0.000000000 1.000000000 4 3 0 -78.303025176 -0.000000002 0.000005619 0.000003191 0.000000000 1.000000000 5 4 0 -78.303025176 0.000000000 0.000000436 0.000000228 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3030251758 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.82% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.79% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 205.46%, TOTAL = 94.92% NSERCH= 6 ENERGY= -78.3030252 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0005140 -0.0023994 0.0034488 2 C 6.0 0.0003174 0.0037313 0.0015119 3 H 1.0 -0.0000433 0.0013498 -0.0031147 4 H 1.0 -0.0001467 -0.0001167 0.0002676 5 H 1.0 -0.0002625 0.0000734 -0.0002822 6 H 1.0 -0.0001184 0.0001310 0.0001457 7 H 1.0 -0.0000888 -0.0029780 -0.0018093 8 H 1.0 -0.0001718 0.0002087 -0.0001678 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5445105 -0.0000553 2 STRETCH 3 1 1.0857473 0.0000650 3 BEND 3 1 2 111.0551699 -0.0000068 4 STRETCH 4 1 1.0857658 -0.0001833 5 BEND 4 1 2 110.6821952 0.0004681 6 TORSION 4 1 2 3 118.8245494 0.0002790 7 STRETCH 5 1 1.0852143 -0.0001171 8 BEND 5 1 2 111.4442683 0.0006685 9 TORSION 5 1 2 3 -121.2564479 -0.0003518 10 STRETCH 6 2 1.0856958 -0.0002214 11 BEND 6 2 1 110.6112818 -0.0000893 12 TORSION 6 2 1 3 -143.1845957 0.0000742 13 STRETCH 7 2 1.0855523 -0.0000862 14 BEND 7 2 1 111.0912891 -0.0001308 15 TORSION 7 2 1 3 97.9591680 0.0066683 16 STRETCH 8 2 1.0854435 0.0001362 17 BEND 8 2 1 111.2094747 -0.0004824 18 TORSION 8 2 1 3 -23.3086781 -0.0003162 MAXIMUM GRADIENT = 0.0006685 RMS GRADIENT = 0.0002749 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000124859 PREDICTED ENERGY CHANGE WAS -0.0000160662 RATIO= 0.777 GDIIS STEP HAS LENGTH = 0.003413 RADIUS OF STEP TAKEN= 0.00341 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000150 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.90% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7722892327 -0.0027408704 0.0056850682 C 6.0 0.7723212263 0.0035365100 -0.0031109292 H 1.0 -1.1642091868 0.9323865780 0.3936209927 H 1.0 -1.1598642201 -0.1178093829 -1.0022393433 H 1.0 -1.1603496711 -0.8179786789 0.6079946846 H 1.0 1.1517644491 -0.5155490905 -0.8784342016 H 1.0 1.1699545751 -0.5066243101 0.8690407272 H 1.0 1.1623231113 1.0161014173 -0.0206326239 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9189622 1.5446483 2 STRETCH 3 1 2.0515141 1.0856145 3 BEND 3 1 2 1.9385685 111.0717961 4 STRETCH 4 1 2.0522171 1.0859865 5 BEND 4 1 2 1.9305292 110.6111727 6 TORSION 4 1 2 3 2.0733029 118.7915061 7 STRETCH 5 1 2.0510106 1.0853481 8 BEND 5 1 2 1.9430854 111.3305918 9 TORSION 5 1 2 3 -2.1155184 -121.2102766 10 STRETCH 6 2 2.0524356 1.0861021 11 BEND 6 2 1 1.9305043 110.6097477 12 TORSION 6 2 1 3 -2.4990753 -143.1864695 13 STRETCH 7 2 2.0519196 1.0858291 14 BEND 7 2 1 1.9387537 111.0824037 15 TORSION 7 2 1 3 1.7097100 97.9591680 16 STRETCH 8 2 2.0507631 1.0852171 17 BEND 8 2 1 1.9425521 111.3000389 18 TORSION 8 2 1 3 -0.4057303 -23.2466360 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5446483 H 1 1.0856145 2 111.0717961 H 1 1.0859865 2 110.6111727 3 118.7915061 0 H 1 1.0853481 2 111.3305918 3 -121.2102766 0 H 2 1.0861021 1 110.6097477 3 -143.1864695 0 H 2 1.0858291 1 111.0824037 3 97.9591680 0 H 2 1.0852171 1 111.3000389 3 -23.2466360 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5446483 * 1.0856145 * 1.0859865 * 2 C 1.5446483 * 0.0000000 2.1841036 * 2.1786057 * 3 H 1.0856145 * 2.1841036 * 0.0000000 1.7468132 * 4 H 1.0859865 * 2.1786057 * 1.7468132 * 0.0000000 5 H 1.0853481 * 2.1871338 * 1.7634482 * 1.7558733 * 6 H 2.1786743 * 1.0861021 * 3.0130344 2.3488618 * 7 H 2.1843975 * 1.0858291 * 2.7830014 * 3.0134568 8 H 2.1866543 * 1.0852171 * 2.3646071 * 2.7643913 * H H H H 1 C 1.0853481 * 2.1786743 * 2.1843975 * 2.1866543 * 2 C 2.1871338 * 1.0861021 * 1.0858291 * 1.0852171 * 3 H 1.7634482 * 3.0130344 2.7830014 * 2.3646071 * 4 H 1.7558733 * 2.3488618 * 3.0134568 2.7643913 * 5 H 0.0000000 2.7652859 * 2.3654607 * 3.0255299 6 H 2.7652859 * 0.0000000 1.7475924 * 1.7555308 * 7 H 2.3654607 * 1.7475924 * 0.0000000 1.7635959 * 8 H 3.0255299 1.7555308 * 1.7635959 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.89% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07874345E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.81% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303026580 -78.303026580 0.000344392 0.000188150 0.000000000 1.000000000 2 1 0 -78.303026883 -0.000000302 0.000157712 0.000062038 0.000000000 1.000000000 3 2 0 -78.303026914 -0.000000032 0.000007309 0.000004273 0.000000000 1.000000000 4 3 0 -78.303026915 0.000000000 0.000002347 0.000001135 0.000000000 1.000000000 5 4 0 -78.303026915 0.000000000 0.000000194 0.000000067 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3030269146 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 331.57%, TOTAL = 94.98% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.96% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.87% NSERCH= 7 ENERGY= -78.3030269 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000384 -0.0023593 0.0035499 2 C 6.0 -0.0000133 0.0041436 0.0013974 3 H 1.0 -0.0000145 0.0012370 -0.0031756 4 H 1.0 0.0000107 0.0000728 -0.0000667 5 H 1.0 -0.0000124 -0.0000115 0.0000476 6 H 1.0 0.0000078 -0.0000505 -0.0001627 7 H 1.0 0.0000449 -0.0029557 -0.0015671 8 H 1.0 -0.0000615 -0.0000764 -0.0000228 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5446483 -0.0000158 2 STRETCH 3 1 1.0856145 -0.0000640 3 BEND 3 1 2 111.0717961 0.0000316 4 STRETCH 4 1 1.0859865 0.0000504 5 BEND 4 1 2 110.6111727 -0.0000638 6 TORSION 4 1 2 3 118.7915061 -0.0001532 7 STRETCH 5 1 1.0853481 0.0000394 8 BEND 5 1 2 111.3305918 -0.0000035 9 TORSION 5 1 2 3 -121.2102766 0.0000601 10 STRETCH 6 2 1.0861021 0.0001580 11 BEND 6 2 1 110.6097477 -0.0001032 12 TORSION 6 2 1 3 -143.1864695 0.0000767 13 STRETCH 7 2 1.0858291 0.0001465 14 BEND 7 2 1 111.0824037 -0.0000239 15 TORSION 7 2 1 3 97.9591680 0.0063995 16 STRETCH 8 2 1.0852171 -0.0000931 17 BEND 8 2 1 111.3000389 -0.0000614 18 TORSION 8 2 1 3 -23.2466360 -0.0000464 MAXIMUM GRADIENT = 0.0001580 RMS GRADIENT = 0.0000812 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000017387 PREDICTED ENERGY CHANGE WAS -0.0000018892 RATIO= 0.920 GDIIS STEP HAS LENGTH = 0.000999 RADIUS OF STEP TAKEN= 0.00100 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.85% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7723289057 -0.0027190060 0.0056812308 C 6.0 0.7723077693 0.0035347287 -0.0031455488 H 1.0 -1.1641108787 0.9325195678 0.3936893110 H 1.0 -1.1600846191 -0.1182309497 -1.0020631185 H 1.0 -1.1602689450 -0.8180446941 0.6078616264 H 1.0 1.1520762941 -0.5154439386 -0.8781690337 H 1.0 1.1699103552 -0.5065654105 0.8688438480 H 1.0 1.1627294616 1.0160528323 -0.0203544960 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9190119 1.5446746 2 STRETCH 3 1 2.0516496 1.0856862 3 BEND 3 1 2 1.9384286 111.0637799 4 STRETCH 4 1 2.0521122 1.0859310 5 BEND 4 1 2 1.9307075 110.6213936 6 TORSION 4 1 2 3 2.0737805 118.8188731 7 STRETCH 5 1 2.0509185 1.0852994 8 BEND 5 1 2 1.9429828 111.3247168 9 TORSION 5 1 2 3 -2.1156622 -121.2185146 10 STRETCH 6 2 2.0520973 1.0859232 11 BEND 6 2 1 1.9309100 110.6329930 12 TORSION 6 2 1 3 -2.4991571 -143.1911569 13 STRETCH 7 2 2.0515982 1.0856590 14 BEND 7 2 1 1.9387755 111.0836553 15 TORSION 7 2 1 3 1.7097100 97.9591680 16 STRETCH 8 2 2.0509564 1.0853194 17 BEND 8 2 1 1.9429135 111.3207463 18 TORSION 8 2 1 3 -0.4054318 -23.2295305 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5446746 H 1 1.0856862 2 111.0637799 H 1 1.0859310 2 110.6213936 3 118.8188731 0 H 1 1.0852994 2 111.3247168 3 -121.2185146 0 H 2 1.0859232 1 110.6329930 3 -143.1911569 0 H 2 1.0856590 1 111.0836553 3 97.9591680 0 H 2 1.0853194 1 111.3207463 3 -23.2295305 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5446746 * 1.0856862 * 1.0859310 * 2 C 1.5446746 * 0.0000000 2.1840806 * 2.1787160 * 3 H 1.0856862 * 2.1840806 * 0.0000000 1.7470597 * 4 H 1.0859310 * 2.1787160 * 1.7470597 * 0.0000000 5 H 1.0852994 * 2.1870472 * 1.7636212 * 1.7554478 * 6 H 2.1788560 * 1.0859232 * 3.0131288 2.3493012 * 7 H 2.1843086 * 1.0856590 * 2.7828749 * 3.0132994 8 H 2.1870128 * 1.0853194 * 2.3648670 * 2.7651070 * H H H H 1 C 1.0852994 * 2.1788560 * 2.1843086 * 2.1870128 * 2 C 2.1870472 * 1.0859232 * 1.0856590 * 1.0853194 * 3 H 1.7636212 * 3.0131288 2.7828749 * 2.3648670 * 4 H 1.7554478 * 2.3493012 * 3.0132994 2.7651070 * 5 H 0.0000000 2.7652839 * 2.3653470 * 3.0257050 6 H 2.7652839 * 0.0000000 1.7471265 * 1.7554036 * 7 H 2.3653470 * 1.7471265 * 0.0000000 1.7632616 * 8 H 3.0257050 1.7554036 * 1.7632616 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.83% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07877196E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 256.67%, TOTAL = 94.98% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303027025 -78.303027025 0.000070553 0.000031732 0.000000000 1.000000000 2 1 0 -78.303027044 -0.000000019 0.000031815 0.000010767 0.000000000 1.000000000 3 2 0 -78.303027046 -0.000000002 0.000002415 0.000001269 0.000000000 1.000000000 4 3 0 -78.303027046 0.000000000 0.000000569 0.000000212 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3030270457 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.94% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.91% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.82% NSERCH= 8 ENERGY= -78.3030270 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000213 -0.0023812 0.0035278 2 C 6.0 -0.0000348 0.0039343 0.0013436 3 H 1.0 -0.0000042 0.0013103 -0.0031311 4 H 1.0 0.0000045 0.0000040 0.0000014 5 H 1.0 -0.0000047 -0.0000102 -0.0000364 6 H 1.0 0.0000069 0.0000198 -0.0000003 7 H 1.0 0.0000223 -0.0028644 -0.0017082 8 H 1.0 0.0000314 -0.0000127 0.0000033 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5446746 0.0000322 2 STRETCH 3 1 1.0856862 0.0000112 3 BEND 3 1 2 111.0637799 -0.0000506 4 STRETCH 4 1 1.0859310 -0.0000033 5 BEND 4 1 2 110.6213936 -0.0000073 6 TORSION 4 1 2 3 118.8188731 -0.0000074 7 STRETCH 5 1 1.0852994 -0.0000109 8 BEND 5 1 2 111.3247168 0.0000187 9 TORSION 5 1 2 3 -121.2185146 -0.0000675 10 STRETCH 6 2 1.0859232 -0.0000068 11 BEND 6 2 1 110.6329930 0.0000205 12 TORSION 6 2 1 3 -143.1911569 0.0000330 13 STRETCH 7 2 1.0856590 -0.0000180 14 BEND 7 2 1 111.0836553 0.0000593 15 TORSION 7 2 1 3 97.9591680 0.0063840 16 STRETCH 8 2 1.0853194 -0.0000006 17 BEND 8 2 1 111.3207463 0.0000695 18 TORSION 8 2 1 3 -23.2295305 0.0000063 MAXIMUM GRADIENT = 0.0000695 RMS GRADIENT = 0.0000326 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7723289057 -0.0027190060 0.0056812308 C 6.0 0.7723077693 0.0035347287 -0.0031455488 H 1.0 -1.1641108787 0.9325195678 0.3936893110 H 1.0 -1.1600846191 -0.1182309497 -1.0020631185 H 1.0 -1.1602689450 -0.8180446941 0.6078616264 H 1.0 1.1520762941 -0.5154439386 -0.8781690337 H 1.0 1.1699103552 -0.5065654105 0.8688438480 H 1.0 1.1627294616 1.0160528323 -0.0203544960 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9190119 1.5446746 2 STRETCH 3 1 2.0516496 1.0856862 3 BEND 3 1 2 1.9384286 111.0637799 4 STRETCH 4 1 2.0521122 1.0859310 5 BEND 4 1 2 1.9307075 110.6213936 6 TORSION 4 1 2 3 2.0737805 118.8188731 7 STRETCH 5 1 2.0509185 1.0852994 8 BEND 5 1 2 1.9429828 111.3247168 9 TORSION 5 1 2 3 -2.1156622 -121.2185146 10 STRETCH 6 2 2.0520973 1.0859232 11 BEND 6 2 1 1.9309100 110.6329930 12 TORSION 6 2 1 3 -2.4991571 -143.1911569 13 STRETCH 7 2 2.0515982 1.0856590 14 BEND 7 2 1 1.9387755 111.0836553 15 TORSION 7 2 1 3 1.7097100 97.9591680 16 STRETCH 8 2 2.0509564 1.0853194 17 BEND 8 2 1 1.9429135 111.3207463 18 TORSION 8 2 1 3 -0.4054318 -23.2295305 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5446746 H 1 1.0856862 2 111.0637799 H 1 1.0859310 2 110.6213936 3 118.8188731 0 H 1 1.0852994 2 111.3247168 3 -121.2185146 0 H 2 1.0859232 1 110.6329930 3 -143.1911569 0 H 2 1.0856590 1 111.0836553 3 97.9591680 0 H 2 1.0853194 1 111.3207463 3 -23.2295305 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5446746 * 1.0856862 * 1.0859310 * 2 C 1.5446746 * 0.0000000 2.1840806 * 2.1787160 * 3 H 1.0856862 * 2.1840806 * 0.0000000 1.7470597 * 4 H 1.0859310 * 2.1787160 * 1.7470597 * 0.0000000 5 H 1.0852994 * 2.1870472 * 1.7636212 * 1.7554478 * 6 H 2.1788560 * 1.0859232 * 3.0131288 2.3493012 * 7 H 2.1843086 * 1.0856590 * 2.7828749 * 3.0132994 8 H 2.1870128 * 1.0853194 * 2.3648670 * 2.7651070 * H H H H 1 C 1.0852994 * 2.1788560 * 2.1843086 * 2.1870128 * 2 C 2.1870472 * 1.0859232 * 1.0856590 * 1.0853194 * 3 H 1.7636212 * 3.0131288 2.7828749 * 2.3648670 * 4 H 1.7554478 * 2.3493012 * 3.0132994 2.7651070 * 5 H 0.0000000 2.7652839 * 2.3653470 * 3.0257050 6 H 2.7652839 * 0.0000000 1.7471265 * 1.7554036 * 7 H 2.3653470 * 1.7471265 * 0.0000000 1.7632616 * 8 H 3.0257050 1.7554036 * 1.7632616 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1865879520 ELECTRONIC ENERGY = -120.4896149977 TOTAL ENERGY = -78.3030270457 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0346 -11.0343 -0.9788 -0.8133 -0.5725 A A A A A 1 C 1 S 0.716443 -0.686062 -0.165364 0.145597 -0.000548 2 C 1 S 0.031160 -0.022078 0.454996 -0.437015 0.001854 3 C 1 X 0.002485 0.003400 0.056176 0.148049 0.000884 4 C 1 Y 0.000033 -0.000008 0.000516 -0.000298 -0.378752 5 C 1 Z -0.000079 0.000041 -0.001599 0.000787 0.126674 6 C 2 S -0.685325 -0.717148 -0.165362 -0.145596 0.000531 7 C 2 S -0.030151 -0.023437 0.454985 0.437012 -0.001794 8 C 2 X 0.002632 -0.003287 -0.056168 0.148093 0.001020 9 C 2 Y 0.000064 0.000041 -0.001199 -0.001070 -0.378101 10 C 2 Z 0.000020 0.000055 -0.000512 -0.001567 0.127842 11 H 3 S -0.005143 0.004789 0.112223 -0.169051 -0.235073 12 H 4 S -0.005152 0.004794 0.112601 -0.168697 -0.062648 13 H 5 S -0.005142 0.004782 0.112245 -0.168841 0.297782 14 H 6 S 0.004935 0.005018 0.112594 0.168698 0.063075 15 H 7 S 0.004926 0.005013 0.112215 0.169087 0.234613 16 H 8 S 0.004925 0.005005 0.112246 0.168841 -0.297693 6 7 8 9 10 -0.5694 -0.4712 -0.4612 -0.4570 0.6376 A A A A A 1 C 1 S 0.000735 -0.022312 -0.001119 0.000274 -0.001970 2 C 1 S -0.002739 0.094704 0.004651 -0.000890 0.012759 3 C 1 X 0.000168 0.539731 0.018180 0.000490 -0.006681 4 C 1 Y -0.125304 0.013647 -0.388027 -0.128156 0.182076 5 C 1 Z -0.380167 -0.003927 0.125627 -0.389064 0.692227 6 C 2 S 0.000714 -0.022341 -0.001120 -0.000291 -0.001929 7 C 2 S -0.002667 0.094816 0.004666 0.000966 0.012499 8 C 2 X -0.003444 -0.539693 -0.018283 0.003210 0.012277 9 C 2 Y -0.129892 -0.012116 0.384928 0.134286 0.276350 10 C 2 Z -0.378694 0.008964 -0.135666 0.386861 0.659802 11 H 3 S -0.207282 -0.134685 -0.294899 -0.259671 -0.453576 12 H 4 S 0.308510 -0.140850 -0.082662 0.381938 0.694802 13 H 5 S -0.101472 -0.155371 0.363525 -0.121187 -0.259569 14 H 6 S 0.308496 -0.140416 -0.081904 -0.382197 0.695023 15 H 7 S -0.207663 -0.134925 -0.295575 0.258877 -0.451253 16 H 8 S -0.101043 -0.155524 0.363515 0.121740 -0.261572 11 12 13 14 15 0.6428 0.6816 0.7363 0.7863 0.8019 A A A A A 1 C 1 S -0.005423 -0.102703 0.149617 -0.172326 -0.031080 2 C 1 S 0.031855 0.590841 -0.969424 1.101337 0.198747 3 C 1 X 0.029881 0.971301 0.443022 -0.239442 -0.024888 4 C 1 Y -0.697426 0.029254 0.016494 0.045890 -0.218813 5 C 1 Z 0.176386 0.004511 0.007764 0.131961 -0.810104 6 C 2 S 0.005444 0.102953 0.149186 0.172578 0.030969 7 C 2 S -0.031964 -0.592437 -0.966773 -1.103001 -0.198021 8 C 2 X 0.030452 0.970411 -0.444229 -0.241470 -0.017699 9 C 2 Y -0.661412 0.018597 -0.006981 -0.041532 0.319407 10 C 2 Z 0.284112 -0.029024 0.020408 -0.131842 0.776517 11 H 3 S 0.550781 0.020971 0.506605 -0.616192 0.324796 12 H 4 S 0.101724 0.052176 0.527569 -0.423557 -0.774788 13 H 5 S -0.665798 0.062410 0.530940 -0.578041 0.173018 14 H 6 S -0.099211 -0.051215 0.527614 0.424327 0.775055 15 H 7 S -0.552607 -0.019855 0.505513 0.618302 -0.323339 16 H 8 S 0.665362 -0.061968 0.529768 0.577856 -0.175952 16 0.8093 A 1 C 1 S -0.002829 2 C 1 S 0.018350 3 C 1 X -0.010137 4 C 1 Y 0.824314 5 C 1 Z -0.233312 6 C 2 S -0.002333 7 C 2 S 0.015200 8 C 2 X 0.010751 9 C 2 Y -0.795723 10 C 2 Z 0.315707 11 H 3 S -0.561864 12 H 4 S -0.108039 13 H 5 S 0.639231 14 H 6 S -0.104331 15 H 7 S -0.561557 16 H 8 S 0.639179 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1945102288 TWO ELECTRON ENERGY = 67.7048952311 NUCLEAR REPULSION ENERGY = 42.1865879520 ------------------ TOTAL ENERGY = -78.3030270457 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7048952311 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8703287104 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1865879520 ------------------ TOTAL POTENTIAL ENERGY = -155.9788455273 TOTAL KINETIC ENERGY = 77.6758184816 VIRIAL RATIO (V/T) = 2.0080746953 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.045818 0.957160 0.719473 0.577588 0.557449 2 0.956958 1.046020 0.719446 0.577655 0.556814 3 -0.000484 -0.000508 0.093290 0.141150 0.166144 4 -0.000484 -0.000509 0.094108 0.140582 0.011650 5 -0.000485 -0.000507 0.093152 0.140608 0.265399 6 -0.000440 -0.000553 0.094094 0.140586 0.011809 7 -0.000440 -0.000552 0.093277 0.141218 0.165489 8 -0.000441 -0.000551 0.093160 0.140614 0.265245 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.558101 0.836292 0.461863 0.462705 2 0.558318 0.836259 0.462537 0.462450 3 0.127359 0.048077 0.206875 0.159312 4 0.283527 0.052420 0.016517 0.343820 5 0.030807 0.063237 0.314092 0.034381 6 0.283504 0.052112 0.016217 0.344305 7 0.127832 0.048242 0.207823 0.158334 8 0.030551 0.063360 0.314076 0.034694 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98531 2 C 1 S 1.18216 1.01182 3 C 1 X 0.96254 0.99844 4 C 1 Y 1.01920 1.04419 5 C 1 Z 1.02053 1.04582 6 C 2 S 1.99201 1.98531 7 C 2 S 1.18216 1.01182 8 C 2 X 0.96255 0.99843 9 C 2 Y 1.01903 1.04401 10 C 2 Z 1.02071 1.04602 11 H 3 S 0.94121 0.97149 12 H 4 S 0.94163 0.97184 13 H 5 S 0.94068 0.97106 14 H 6 S 0.94163 0.97185 15 H 7 S 0.94122 0.97150 16 H 8 S 0.94071 0.97108 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7217334 2 0.3597503 4.7217669 3 0.3850772 -0.0201742 0.6239620 4 0.3847797 -0.0203910 -0.0227380 0.6256775 5 0.3856711 -0.0200134 -0.0217289 -0.0222336 0.6222065 6 -0.0203872 0.3847869 0.0016929 -0.0057483 0.0005916 7 -0.0201615 0.3850746 0.0005724 0.0016924 -0.0054430 8 -0.0200144 0.3856566 -0.0054493 0.0005914 0.0016345 6 7 8 6 0.6256674 7 -0.0227341 0.6239717 8 -0.0222355 -0.0217498 0.6222758 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176449 -0.176449 6.085583 -0.085583 2 C 6.176457 -0.176457 6.085593 -0.085593 3 H 0.941214 0.058786 0.971489 0.028511 4 H 0.941630 0.058370 0.971843 0.028157 5 H 0.940685 0.059315 0.971064 0.028936 6 H 0.941634 0.058366 0.971847 0.028153 7 H 0.941223 0.058777 0.971498 0.028502 8 H 0.940709 0.059291 0.971084 0.028916 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.545 1.005 1 3 1.086 0.985 1 4 1.086 0.985 1 5 1.085 0.985 2 6 1.086 0.985 2 7 1.086 0.985 2 8 1.085 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.996 0.996 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000059 -0.002069 -0.006419 0.006744 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 543.98%, TOTAL = 95.02% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.88% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3030270457 -2.129896107E-05-2.381225182E-03 3.527799518E-03-3.484534902E-05 3.934326801E-03 1.343627711E-03-4.226643120E-06 1.310287647E-03-3.131117738E-03 4.467107180E-06 4.048093963E-06 1.351034725E-06-4.713695678E-06-1.017499348E-05-3.639727313E-05 6.892600224E-06 1.983811404E-05-3.487744848E-07 2.232028624E-05-2.864390426E-03 -1.708235828E-03 3.140465579E-05-1.271005387E-05 3.321350783E-06 -5.938617293E-05-2.069231493E-03-6.418699013E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.87% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 37.95242 COORD 2= 0.00000 HAS ENERGY VALUE -78.3030270457 C -0.7723289057 -0.0027190060 0.0056812308 C 0.7723077693 0.0035347287 -0.0031455488 H -1.1641108787 0.9325195678 0.3936893110 H -1.1600846191 -0.1182309497 -1.0020631185 H -1.1602689450 -0.8180446941 0.6078616264 H 1.1520762941 -0.5154439386 -0.8781690337 H 1.1699103552 -0.5065654105 0.8688438480 H 1.1627294616 1.0160528323 -0.0203544960 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.07221882 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00301520 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00002211 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869451 15 TORSION 7 2 1 3 1.7631385 101.0203920 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7662089820 -0.0008458839 -0.0007840695 C 6.0 0.7645779233 0.0451432960 0.0214526620 H 1.0 -1.1993837205 0.8437637842 0.5830417096 H 1.0 -1.1525363617 0.0697695913 -1.0437056402 H 1.0 -1.1435307558 -0.9518705717 0.4407796653 H 1.0 1.1977550141 -0.7997300438 -0.5619897374 H 1.0 1.1752168648 -0.6855423811 0.7558877470 H 1.0 1.1418996970 0.9961679838 -0.4201110728 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869451 15 TORSION 7 2 1 3 1.7631385 101.0203920 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869451 3 101.0203920 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.83% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04783938E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9100 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 279.82%, TOTAL = 94.99% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.210382879 -78.210382879 0.087563989 0.046334324 0.000000000 1.000000000 2 1 0 -78.230794328 -0.020411449 0.053200708 0.015633615 0.000000000 1.000000000 3 2 0 -78.233871946 -0.003077617 0.003368851 0.001391385 0.000000000 1.000000000 4 3 0 -78.233907905 -0.000035959 0.002003159 0.000601318 0.000000000 1.000000000 5 4 0 -78.233913953 -0.000006049 0.000205051 0.000072124 0.000000000 1.000000000 6 5 0 -78.233914073 -0.000000120 0.000093058 0.000021699 0.000000000 1.000000000 7 6 0 -78.233914086 -0.000000013 0.000005756 0.000003507 0.000000000 1.000000000 8 7 0 -78.233914086 0.000000000 0.000002390 0.000001074 0.000000000 1.000000000 9 8 0 -78.233914086 0.000000000 0.000000387 0.000000137 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2339140864 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.85% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 907.39%, TOTAL = 95.06% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.97% NSERCH= 0 ENERGY= -78.2339141 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0258998 0.0022686 0.0002790 2 C 6.0 -0.0252097 0.0920397 0.0385136 3 H 1.0 -0.0087059 0.0178206 0.0116573 4 H 1.0 -0.0067208 0.0001225 -0.0218189 5 H 1.0 -0.0076020 -0.0204899 0.0097344 6 H 1.0 0.0308094 -0.0317177 0.0642459 7 H 1.0 0.0023174 -0.0812899 -0.0615254 8 H 1.0 -0.0107883 0.0212459 -0.0410858 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0028591 2 STRETCH 3 1 1.1143870 0.0229978 3 BEND 3 1 2 110.9854990 -0.0005403 4 STRETCH 4 1 1.1144150 0.0227568 5 BEND 4 1 2 110.9869450 -0.0025270 6 TORSION 4 1 2 3 119.9932530 0.0027375 7 STRETCH 5 1 1.1143600 0.0239179 8 BEND 5 1 2 110.9948120 -0.0011227 9 TORSION 5 1 2 3 -120.0061940 0.0003649 10 STRETCH 6 2 1.1143870 0.0023866 11 BEND 6 2 1 110.9854990 0.0674796 12 TORSION 6 2 1 3 179.9743770 -0.1397292 13 STRETCH 7 2 1.1144150 0.0136059 14 BEND 7 2 1 110.9869451 -0.0132874 15 TORSION 7 2 1 3 101.0203920 0.1983254 16 STRETCH 8 2 1.1143600 0.0307591 17 BEND 8 2 1 110.9948120 -0.0490844 18 TORSION 8 2 1 3 -59.9938060 -0.0544275 MAXIMUM GRADIENT = 0.1397292 RMS GRADIENT = 0.0424300 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.727697 TRIM/QA LAMBDA FOR NON-TS MODES = -0.35085422 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01041105 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00004128 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.95% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7666295736 -0.0061513959 -0.0028323486 C 6.0 0.7659946931 0.0430572820 0.0292469049 H 1.0 -1.1991823202 0.8545827297 0.5209935255 H 1.0 -1.1432032533 0.0103131997 -1.0327599785 H 1.0 -1.1423855361 -0.9159784729 0.4785777521 H 1.0 1.0799727280 -0.7146553703 -0.7224305603 H 1.0 1.1911106874 -0.6316070796 0.7925150348 H 1.0 1.2212471080 0.9579129944 -0.3514093109 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8983666 1.5337496 2 STRETCH 3 1 2.0721247 1.0965212 3 BEND 3 1 2 1.9380047 111.0394927 4 STRETCH 4 1 2.0725306 1.0967359 5 BEND 4 1 2 1.9414947 111.2394537 6 TORSION 4 1 2 3 2.0897213 119.7322135 7 STRETCH 5 1 2.0707239 1.0957799 8 BEND 5 1 2 1.9391829 111.1069977 9 TORSION 5 1 2 3 -2.0951105 -120.0409917 10 STRETCH 6 2 2.1023827 1.1125330 11 BEND 6 2 1 1.8193776 104.2426602 12 TORSION 6 2 1 3 -2.9094890 -166.7014385 13 STRETCH 7 2 2.0859648 1.1038450 14 BEND 7 2 1 1.9602609 112.3146780 15 TORSION 7 2 1 3 1.7631385 101.0203920 16 STRETCH 8 2 2.0606810 1.0904654 17 BEND 8 2 1 2.0228281 115.8995121 18 TORSION 8 2 1 3 -0.9565059 -54.8037520 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5337496 H 1 1.0965212 2 111.0394927 H 1 1.0967359 2 111.2394537 3 119.7322135 0 H 1 1.0957799 2 111.1069977 3 -120.0409917 0 H 2 1.1125330 1 104.2426602 3 -166.7014385 0 H 2 1.1038450 1 112.3146780 3 101.0203920 0 H 2 1.0904654 1 115.8995121 3 -54.8037520 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5337496 * 1.0965212 * 1.0967359 * 2 C 1.5337496 * 0.0000000 2.1822715 * 2.1849411 * 3 H 1.0965212 * 2.1822715 * 0.0000000 1.7692017 * 4 H 1.0967359 * 2.1849411 * 1.7692017 * 0.0000000 5 H 1.0957799 * 2.1825588 * 1.7719797 * 1.7726135 * 6 H 2.1046946 * 1.1125330 * 3.0336709 2.3588970 * 7 H 2.2037512 * 1.1038450 * 2.8277172 * 3.0319486 8 H 2.2366448 * 1.0904654 * 2.5749257 * 2.6368181 * H H H H 1 C 1.0957799 * 2.1046946 * 2.2037512 * 2.2366448 * 2 C 2.1825588 * 1.1125330 * 1.1038450 * 1.0904654 * 3 H 1.7719797 * 3.0336709 2.8277172 * 2.5749257 * 4 H 1.7726135 * 2.3588970 * 3.0319486 2.6368181 * 5 H 0.0000000 2.5341326 * 2.3716299 * 3.1284352 6 H 2.5341326 * 0.0000000 1.5212853 * 1.7190405 * 7 H 2.3716299 * 1.5212853 * 0.0000000 1.9585824 * 8 H 3.1284352 1.7190405 * 1.9585824 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.94% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06792224E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9097 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.87% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.270259209 -78.270259209 0.025573723 0.012870203 0.000000000 1.000000000 2 1 0 -78.272634869 -0.002375659 0.011220840 0.003761541 0.000000000 1.000000000 3 2 0 -78.272890507 -0.000255639 0.000480610 0.000212027 0.000000000 1.000000000 4 3 0 -78.272891240 -0.000000732 0.000146137 0.000071768 0.000000000 1.000000000 5 4 0 -78.272891295 -0.000000055 0.000010454 0.000005574 0.000000000 1.000000000 6 5 0 -78.272891295 -0.000000001 0.000004002 0.000001298 0.000000000 1.000000000 7 6 0 -78.272891295 0.000000000 0.000000320 0.000000145 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2728912951 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 293.87%, TOTAL = 95.03% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.00% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.92% NSERCH= 1 ENERGY= -78.2728913 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0151382 -0.0144893 -0.0088755 2 C 6.0 -0.0170508 0.0957757 0.0556671 3 H 1.0 -0.0011590 0.0076260 0.0029925 4 H 1.0 -0.0043893 -0.0009752 -0.0083443 5 H 1.0 -0.0047213 -0.0068372 0.0042301 6 H 1.0 0.0130547 -0.0238735 0.0156658 7 H 1.0 0.0012870 -0.0553642 -0.0298685 8 H 1.0 -0.0021596 -0.0018622 -0.0314672 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5337496 -0.0041850 2 STRETCH 3 1 1.0965212 0.0078729 3 BEND 3 1 2 111.0394927 -0.0043860 4 STRETCH 4 1 1.0967359 0.0093285 5 BEND 4 1 2 111.2394537 0.0026961 6 TORSION 4 1 2 3 119.7322135 0.0020551 7 STRETCH 5 1 1.0957799 0.0091543 8 BEND 5 1 2 111.1069977 0.0034451 9 TORSION 5 1 2 3 -120.0409917 0.0011618 10 STRETCH 6 2 1.1125330 0.0093593 11 BEND 6 2 1 104.2426602 0.0223504 12 TORSION 6 2 1 3 -166.7014385 -0.0571000 13 STRETCH 7 2 1.1038450 0.0136810 14 BEND 7 2 1 112.3146780 -0.0142269 15 TORSION 7 2 1 3 101.0203920 0.1177828 16 STRETCH 8 2 1.0904654 0.0085206 17 BEND 8 2 1 115.8995121 -0.0151135 18 TORSION 8 2 1 3 -54.8037520 -0.0547371 MAXIMUM GRADIENT = 0.0571000 RMS GRADIENT = 0.0208547 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0389772088 PREDICTED ENERGY CHANGE WAS -0.0427678777 RATIO= 0.911 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.428700 RADIUS OF STEP TAKEN= 0.42870 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01350739 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00007939 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.90% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7737846137 -0.0047191079 -0.0029741710 C 6.0 0.7694873641 0.0246960588 0.0212717929 H 1.0 -1.2213136226 0.8834593053 0.4261210941 H 1.0 -1.1212670027 -0.0674620087 -1.0226436502 H 1.0 -1.1247687250 -0.8595230101 0.5543241365 H 1.0 0.9877083139 -0.6272254534 -0.8199748726 H 1.0 1.2652680093 -0.5353808441 0.7861606683 H 1.0 1.2655396430 0.9682699497 -0.1418539636 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9172509 1.5437427 2 STRETCH 3 1 2.0469022 1.0831740 3 BEND 3 1 2 1.9727232 113.0287154 4 STRETCH 4 1 2.0391594 1.0790767 5 BEND 4 1 2 1.9154484 109.7471114 6 TORSION 4 1 2 3 2.0785310 119.0910535 7 STRETCH 5 1 2.0392071 1.0791019 8 BEND 5 1 2 1.9093669 109.3986650 9 TORSION 5 1 2 3 -2.1030183 -120.4940749 10 STRETCH 6 2 2.0530446 1.0864244 11 BEND 6 2 1 1.7489421 100.2070000 12 TORSION 6 2 1 3 -2.6837279 -153.7662833 13 STRETCH 7 2 2.0216887 1.0698316 14 BEND 7 2 1 2.0539022 117.6799280 15 TORSION 7 2 1 3 1.7631385 101.0203920 16 STRETCH 8 2 2.0379359 1.0784292 17 BEND 8 2 1 2.0647747 118.3028773 18 TORSION 8 2 1 3 -0.6337315 -36.3101412 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5437427 H 1 1.0831740 2 113.0287154 H 1 1.0790767 2 109.7471114 3 119.0910535 0 H 1 1.0791019 2 109.3986650 3 -120.4940749 0 H 2 1.0864244 1 100.2070000 3 -153.7662833 0 H 2 1.0698316 1 117.6799280 3 101.0203920 0 H 2 1.0784292 1 118.3028773 3 -36.3101412 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5437427 * 1.0831740 * 1.0790767 * 2 C 1.5437427 * 0.0000000 2.2055987 * 2.1617596 * 3 H 1.0831740 * 2.2055987 * 0.0000000 1.7358514 * 4 H 1.0790767 * 2.1617596 * 1.7358514 * 0.0000000 5 H 1.0791019 * 2.1573582 * 1.7503555 * 1.7647097 * 6 H 2.0390835 * 1.0864244 * 2.9520673 * 2.1913892 * 7 H 2.2499047 * 1.0698316 * 2.8854504 * 3.0308861 8 H 2.2638107 * 1.0784292 * 2.5522985 * 2.7468850 * H H H H 1 C 1.0791019 * 2.0390835 * 2.2499047 * 2.2638107 * 2 C 2.1573582 * 1.0864244 * 1.0698316 * 1.0784292 * 3 H 1.7503555 * 2.9520673 * 2.8854504 * 2.5522985 * 4 H 1.7647097 * 2.1913892 * 3.0308861 2.7468850 * 5 H 0.0000000 2.5308534 * 2.4230336 * 3.0885377 6 H 2.5308534 * 0.0000000 1.6325275 * 1.7557459 * 7 H 2.4230336 * 1.6325275 * 0.0000000 1.7669683 * 8 H 3.0885377 1.7557459 * 1.7669683 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.88% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08738892E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 310.82%, TOTAL = 95.05% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.287909212 -78.287909212 0.037359216 0.018275652 0.000000000 1.000000000 2 1 0 -78.291897113 -0.003987900 0.016075979 0.006036873 0.000000000 1.000000000 3 2 0 -78.292291400 -0.000394287 0.000881798 0.000292449 0.000000000 1.000000000 4 3 0 -78.292292581 -0.000001181 0.000215074 0.000073079 0.000000000 1.000000000 5 4 0 -78.292292656 -0.000000075 0.000022186 0.000010067 0.000000000 1.000000000 6 5 0 -78.292292658 -0.000000001 0.000006264 0.000002465 0.000000000 1.000000000 7 6 0 -78.292292658 0.000000000 0.000000718 0.000000322 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2922926579 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.98% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.95% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 242.23%, TOTAL = 95.10% NSERCH= 2 ENERGY= -78.2922927 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0058306 -0.0190045 -0.0200911 2 C 6.0 0.0009201 0.0389286 0.0435567 3 H 1.0 0.0002666 -0.0018912 -0.0046466 4 H 1.0 0.0017112 0.0027564 0.0047391 5 H 1.0 0.0045955 0.0055649 0.0001968 6 H 1.0 -0.0138209 -0.0106791 0.0099898 7 H 1.0 0.0062678 -0.0074237 -0.0311235 8 H 1.0 0.0058903 -0.0082514 -0.0026211 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5437427 -0.0001919 2 STRETCH 3 1 1.0831740 -0.0035016 3 BEND 3 1 2 113.0287154 0.0026963 4 STRETCH 4 1 1.0790767 -0.0051895 5 BEND 4 1 2 109.7471114 -0.0001826 6 TORSION 4 1 2 3 119.0910535 -0.0047191 7 STRETCH 5 1 1.0791019 -0.0058013 8 BEND 5 1 2 109.3986650 -0.0060024 9 TORSION 5 1 2 3 -120.4940749 0.0060233 10 STRETCH 6 2 1.0864244 -0.0041033 11 BEND 6 2 1 100.2070000 -0.0274028 12 TORSION 6 2 1 3 -153.7662833 -0.0292714 13 STRETCH 7 2 1.0698316 -0.0154611 14 BEND 7 2 1 117.6799280 0.0292625 15 TORSION 7 2 1 3 101.0203920 0.0443812 16 STRETCH 8 2 1.0784292 -0.0041137 17 BEND 8 2 1 118.3028773 0.0176851 18 TORSION 8 2 1 3 -36.3101412 -0.0074893 MAXIMUM GRADIENT = 0.0292714 RMS GRADIENT = 0.0134999 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0194013628 PREDICTED ENERGY CHANGE WAS -0.0184344491 RATIO= 1.052 NR STEP HAS LENGTH = 0.318299 RADIUS OF STEP TAKEN= 0.31830 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00806070 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001722 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.07% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7740444633 -0.0007867719 0.0054428722 C 6.0 0.7742272483 0.0085726107 0.0072889584 H 1.0 -1.2060159648 0.9200778661 0.3784161998 H 1.0 -1.1264538884 -0.1437029539 -1.0056697717 H 1.0 -1.1447662057 -0.8254810636 0.5992346365 H 1.0 1.0756446317 -0.4992877755 -0.8995023160 H 1.0 1.1829302498 -0.5352534770 0.8476756872 H 1.0 1.2164847871 0.9909428292 -0.0717500964 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9258650 1.5483011 2 STRETCH 3 1 2.0472810 1.0833744 3 BEND 3 1 2 1.9748747 113.1519882 4 STRETCH 4 1 2.0413995 1.0802621 5 BEND 4 1 2 1.9051253 109.1556407 6 TORSION 4 1 2 3 2.0935258 119.9501947 7 STRETCH 5 1 2.0441771 1.0817319 8 BEND 5 1 2 1.9248030 110.2830906 9 TORSION 5 1 2 3 -2.1315770 -122.1303675 10 STRETCH 6 2 2.0449640 1.0821483 11 BEND 6 2 1 1.8490686 105.9438250 12 TORSION 6 2 1 3 -2.4670119 -141.3493723 13 STRETCH 7 2 2.0432080 1.0812191 14 BEND 7 2 1 1.9561438 112.0787824 15 TORSION 7 2 1 3 1.7631385 101.0203920 16 STRETCH 8 2 2.0413330 1.0802269 17 BEND 8 2 1 1.9985347 114.5076054 18 TORSION 8 2 1 3 -0.4653720 -26.6638501 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5483011 H 1 1.0833744 2 113.1519882 H 1 1.0802621 2 109.1556407 3 119.9501947 0 H 1 1.0817319 2 110.2830906 3 -122.1303675 0 H 2 1.0821483 1 105.9438250 3 -141.3493723 0 H 2 1.0812191 1 112.0787824 3 101.0203920 0 H 2 1.0802269 1 114.5076054 3 -26.6638501 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5483011 * 1.0833744 * 1.0802621 * 2 C 1.5483011 * 0.0000000 2.2113210 * 2.1591346 * 3 H 1.0833744 * 2.2113210 * 0.0000000 1.7474707 * 4 H 1.0802621 * 2.1591346 * 1.7474707 * 0.0000000 5 H 1.0817319 * 2.1745301 * 1.7605364 * 1.7438105 * 6 H 2.1186738 * 1.0821483 * 2.9755083 * 2.2331480 * 7 H 2.1965338 * 1.0812191 * 2.8364164 * 2.9868807 * 8 H 2.2252400 * 1.0802269 * 2.4649912 * 2.7656805 * H H H H 1 C 1.0817319 * 2.1186738 * 2.1965338 * 2.2252400 * 2 C 2.1745301 * 1.0821483 * 1.0812191 * 1.0802269 * 3 H 1.7605364 * 2.9755083 * 2.8364164 * 2.4649912 * 4 H 1.7438105 * 2.2331480 * 2.9868807 * 2.7656805 * 5 H 0.0000000 2.6986735 * 2.3588399 * 3.0537064 6 H 2.6986735 * 0.0000000 1.7508383 * 1.7104961 * 7 H 2.3588399 * 1.7508383 * 0.0000000 1.7820620 * 8 H 3.0537064 1.7104961 * 1.7820620 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.06% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08373820E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.99% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.297448140 -78.297448140 0.037862016 0.015194176 0.000000000 1.000000000 2 1 0 -78.300377051 -0.002928911 0.016628201 0.004734130 0.000000000 1.000000000 3 2 0 -78.300693254 -0.000316203 0.000565394 0.000252505 0.000000000 1.000000000 4 3 0 -78.300693856 -0.000000602 0.000222035 0.000064865 0.000000000 1.000000000 5 4 0 -78.300693900 -0.000000044 0.000011506 0.000006203 0.000000000 1.000000000 6 5 0 -78.300693901 0.000000000 0.000002910 0.000001369 0.000000000 1.000000000 7 6 0 -78.300693901 0.000000000 0.000000416 0.000000209 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3006939006 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.92% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.89% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.62%, TOTAL = 95.04% NSERCH= 3 ENERGY= -78.3006939 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0061234 -0.0040206 -0.0021754 2 C 6.0 0.0075151 0.0090132 0.0190481 3 H 1.0 -0.0008914 -0.0013142 -0.0036793 4 H 1.0 0.0036481 -0.0011597 0.0040058 5 H 1.0 0.0020533 0.0016137 -0.0026125 6 H 1.0 -0.0074555 0.0069358 -0.0009167 7 H 1.0 -0.0021369 -0.0037396 -0.0049303 8 H 1.0 0.0033908 -0.0073285 -0.0087396 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5483011 0.0013483 2 STRETCH 3 1 1.0833744 -0.0020283 3 BEND 3 1 2 113.1519882 0.0037880 4 STRETCH 4 1 1.0802621 -0.0047861 5 BEND 4 1 2 109.1556407 -0.0044848 6 TORSION 4 1 2 3 119.9501947 0.0033216 7 STRETCH 5 1 1.0817319 -0.0033680 8 BEND 5 1 2 110.2830906 -0.0019447 9 TORSION 5 1 2 3 -122.1303675 -0.0022661 10 STRETCH 6 2 1.0821483 -0.0045635 11 BEND 6 2 1 105.9438250 -0.0131030 12 TORSION 6 2 1 3 -141.3493723 0.0128412 13 STRETCH 7 2 1.0812191 -0.0027589 14 BEND 7 2 1 112.0787824 -0.0024878 15 TORSION 7 2 1 3 101.0203920 0.0110018 16 STRETCH 8 2 1.0802269 -0.0046369 17 BEND 8 2 1 114.5076054 0.0117994 18 TORSION 8 2 1 3 -26.6638501 -0.0172923 MAXIMUM GRADIENT = 0.0172923 RMS GRADIENT = 0.0071708 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0084012427 PREDICTED ENERGY CHANGE WAS -0.0075325338 RATIO= 1.115 GDIIS STEP HAS LENGTH = 0.163597 RADIUS OF STEP TAKEN= 0.16360 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00278702 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000507 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.02% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7729696859 -0.0009107324 0.0065730521 C 6.0 0.7741514261 0.0025891824 -0.0027319892 H 1.0 -1.1789067593 0.9403491752 0.3583936586 H 1.0 -1.1584977794 -0.1590911224 -0.9964572771 H 1.0 -1.1591717040 -0.8019298640 0.6284198482 H 1.0 1.1334521893 -0.4895576359 -0.9067467848 H 1.0 1.1818676817 -0.5228746422 0.8583266231 H 1.0 1.1671855940 1.0131191501 0.0123291221 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9236955 1.5471531 2 STRETCH 3 1 2.0480071 1.0837587 3 BEND 3 1 2 1.9547013 111.9961352 4 STRETCH 4 1 2.0525269 1.0861504 5 BEND 4 1 2 1.9280655 110.4700158 6 TORSION 4 1 2 3 2.0811195 119.2393669 7 STRETCH 5 1 2.0505724 1.0851162 8 BEND 5 1 2 1.9401552 111.1627047 9 TORSION 5 1 2 3 -2.1276500 -121.9053653 10 STRETCH 6 2 2.0601900 1.0902056 11 BEND 6 2 1 1.9108426 109.4832155 12 TORSION 6 2 1 3 -2.4261427 -139.0077366 13 STRETCH 7 2 2.0560417 1.0880104 14 BEND 7 2 1 1.9485953 111.6462885 15 TORSION 7 2 1 3 1.7631385 101.0203920 16 STRETCH 8 2 2.0491756 1.0843770 17 BEND 8 2 1 1.9438585 111.3748879 18 TORSION 8 2 1 3 -0.3378382 -19.3567046 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5471531 H 1 1.0837587 2 111.9961352 H 1 1.0861504 2 110.4700158 3 119.2393669 0 H 1 1.0851162 2 111.1627047 3 -121.9053653 0 H 2 1.0902056 1 109.4832155 3 -139.0077366 0 H 2 1.0880104 1 111.6462885 3 101.0203920 0 H 2 1.0843770 1 111.3748879 3 -19.3567046 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5471531 * 1.0837587 * 1.0861504 * 2 C 1.5471531 * 0.0000000 2.1964157 * 2.1791658 * 3 H 1.0837587 * 2.1964157 * 0.0000000 1.7449374 * 4 H 1.0861504 * 2.1791658 * 1.7449374 * 0.0000000 5 H 1.0851162 * 2.1870852 * 1.7631903 * 1.7474175 * 6 H 2.1696482 * 1.0902056 * 2.9987027 * 2.3173888 * 7 H 2.1952949 * 1.0880104 * 2.8220937 * 3.0083006 8 H 2.1891762 * 1.0843770 * 2.3725947 * 2.7929429 * H H H H 1 C 1.0851162 * 2.1696482 * 2.1952949 * 2.1891762 * 2 C 2.1870852 * 1.0902056 * 1.0880104 * 1.0843770 * 3 H 1.7631903 * 2.9987027 * 2.8220937 * 2.3725947 * 4 H 1.7474175 * 2.3173888 * 3.0083006 2.7929429 * 5 H 0.0000000 2.7767674 * 2.3687960 * 3.0142842 6 H 2.7767674 * 0.0000000 1.7660516 * 1.7617820 * 7 H 2.3687960 * 1.7660516 * 0.0000000 1.7536260 * 8 H 3.0142842 1.7617820 * 1.7536260 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.01% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07724667E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.94% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301494490 -78.301494490 0.018200500 0.010245478 0.000000000 1.000000000 2 1 0 -78.302394229 -0.000899739 0.008342542 0.003482245 0.000000000 1.000000000 3 2 0 -78.302499212 -0.000104983 0.000374014 0.000200030 0.000000000 1.000000000 4 3 0 -78.302499464 -0.000000252 0.000140498 0.000039521 0.000000000 1.000000000 5 4 0 -78.302499479 -0.000000016 0.000004614 0.000002885 0.000000000 1.000000000 6 5 0 -78.302499479 0.000000000 0.000001314 0.000000721 0.000000000 1.000000000 7 6 0 -78.302499479 0.000000000 0.000000168 0.000000100 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3024994795 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 310.30%, TOTAL = 95.10% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.08% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.99% NSERCH= 4 ENERGY= -78.3024995 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000354 0.0020546 0.0039896 2 C 6.0 0.0012088 0.0035822 0.0031447 3 H 1.0 -0.0006679 -0.0005897 -0.0040514 4 H 1.0 -0.0005472 -0.0008755 0.0001579 5 H 1.0 0.0001205 -0.0005819 -0.0013128 6 H 1.0 -0.0017749 -0.0013324 -0.0050995 7 H 1.0 0.0016555 -0.0009769 0.0014837 8 H 1.0 0.0000406 -0.0012802 0.0016878 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5471531 0.0011227 2 STRETCH 3 1 1.0837587 -0.0015772 3 BEND 3 1 2 111.9961352 0.0027292 4 STRETCH 4 1 1.0861504 0.0001759 5 BEND 4 1 2 110.4700158 0.0010705 6 TORSION 4 1 2 3 119.2393669 0.0017070 7 STRETCH 5 1 1.0851162 -0.0003656 8 BEND 5 1 2 111.1627047 0.0000108 9 TORSION 5 1 2 3 -121.9053653 -0.0026654 10 STRETCH 6 2 1.0902056 0.0042451 11 BEND 6 2 1 109.4832155 -0.0069123 12 TORSION 6 2 1 3 -139.0077366 0.0024964 13 STRETCH 7 2 1.0880104 0.0022664 14 BEND 7 2 1 111.6462885 0.0017881 15 TORSION 7 2 1 3 101.0203920 0.0001145 16 STRETCH 8 2 1.0843770 -0.0011549 17 BEND 8 2 1 111.3748879 0.0009869 18 TORSION 8 2 1 3 -19.3567046 0.0032627 MAXIMUM GRADIENT = 0.0069123 RMS GRADIENT = 0.0025369 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0018055789 PREDICTED ENERGY CHANGE WAS -0.0017980248 RATIO= 1.004 GDIIS STEP HAS LENGTH = 0.038852 RADIUS OF STEP TAKEN= 0.03885 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00018186 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.97% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7730250929 -0.0026644438 0.0065322898 C 6.0 0.7720442615 0.0025972316 -0.0037840896 H 1.0 -1.1657627021 0.9440496712 0.3649506587 H 1.0 -1.1576325744 -0.1485518807 -0.9985132344 H 1.0 -1.1591695692 -0.7986440443 0.6353863314 H 1.0 1.1558089331 -0.4868578562 -0.8925975095 H 1.0 1.1759635138 -0.5249075774 0.8534992771 H 1.0 1.1624709894 1.0157120488 0.0045521952 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9198399 1.5451128 2 STRETCH 3 1 2.0518755 1.0858058 3 BEND 3 1 2 1.9400572 111.1570880 4 STRETCH 4 1 2.0521787 1.0859662 5 BEND 4 1 2 1.9266918 110.3913063 6 TORSION 4 1 2 3 2.0723518 118.7370109 7 STRETCH 5 1 2.0511569 1.0854255 8 BEND 5 1 2 1.9413264 111.2298084 9 TORSION 5 1 2 3 -2.1151306 -121.1880545 10 STRETCH 6 2 2.0500096 1.0848184 11 BEND 6 2 1 1.9365823 110.9579941 12 TORSION 6 2 1 3 -2.4355572 -139.5471472 13 STRETCH 7 2 2.0495880 1.0845953 14 BEND 7 2 1 1.9449346 111.4365465 15 TORSION 7 2 1 3 1.7631385 101.0203920 16 STRETCH 8 2 2.0518146 1.0857735 17 BEND 8 2 1 1.9419600 111.2661091 18 TORSION 8 2 1 3 -0.3482032 -19.9505761 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5451128 H 1 1.0858058 2 111.1570880 H 1 1.0859662 2 110.3913063 3 118.7370109 0 H 1 1.0854255 2 111.2298084 3 -121.1880545 0 H 2 1.0848184 1 110.9579941 3 -139.5471472 0 H 2 1.0845953 1 111.4365465 3 101.0203920 0 H 2 1.0857735 1 111.2661091 3 -19.9505761 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5451128 * 1.0858058 * 1.0859662 * 2 C 1.5451128 * 0.0000000 2.1857250 * 2.1762318 * 3 H 1.0858058 * 2.1857250 * 0.0000000 1.7472487 * 4 H 1.0859662 * 2.1762318 * 1.7472487 * 0.0000000 5 H 1.0854255 * 2.1863470 * 1.7635647 * 1.7584794 * 6 H 2.1824936 * 1.0848184 * 3.0031015 2.3404445 * 7 H 2.1882979 * 1.0845953 * 2.8071688 * 3.0028761 8 H 2.1870619 * 1.0857735 * 2.3570521 * 2.7828998 * H H H H 1 C 1.0854255 * 2.1824936 * 2.1882979 * 2.1870619 * 2 C 2.1863470 * 1.0848184 * 1.0845953 * 1.0857735 * 3 H 1.7635647 * 3.0031015 2.8071688 * 2.3570521 * 4 H 1.7584794 * 2.3404445 * 3.0028761 2.7828998 * 5 H 0.0000000 2.7912490 * 2.3612182 * 3.0132797 6 H 2.7912490 * 0.0000000 1.7466276 * 1.7500395 * 7 H 2.3612182 * 1.7466276 * 0.0000000 1.7590913 * 8 H 3.0132797 1.7500395 * 1.7590913 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.96% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07893834E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 220.40%, TOTAL = 95.09% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302628574 -78.302628574 0.004598602 0.001757826 0.000000000 1.000000000 2 1 0 -78.302669921 -0.000041347 0.002153378 0.000598949 0.000000000 1.000000000 3 2 0 -78.302674482 -0.000004561 0.000115330 0.000062081 0.000000000 1.000000000 4 3 0 -78.302674507 -0.000000025 0.000019056 0.000011324 0.000000000 1.000000000 5 4 0 -78.302674508 -0.000000001 0.000002264 0.000000989 0.000000000 1.000000000 6 5 0 -78.302674508 0.000000000 0.000000368 0.000000140 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3026745081 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.99% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.97% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.67%, TOTAL = 95.11% NSERCH= 5 ENERGY= -78.3026745 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0007140 -0.0017374 0.0036244 2 C 6.0 -0.0012704 0.0004824 0.0012928 3 H 1.0 -0.0002232 0.0012731 -0.0030175 4 H 1.0 0.0006398 0.0004101 -0.0004351 5 H 1.0 0.0004208 -0.0000944 0.0004331 6 H 1.0 0.0003883 0.0012034 0.0006687 7 H 1.0 0.0003183 -0.0016379 -0.0023229 8 H 1.0 0.0004403 0.0001007 -0.0002434 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5451128 -0.0001189 2 STRETCH 3 1 1.0858058 0.0001947 3 BEND 3 1 2 111.1570880 0.0002826 4 STRETCH 4 1 1.0859662 0.0001210 5 BEND 4 1 2 110.3913063 -0.0015025 6 TORSION 4 1 2 3 118.7370109 -0.0008944 7 STRETCH 5 1 1.0854255 0.0001704 8 BEND 5 1 2 111.2298084 -0.0010546 9 TORSION 5 1 2 3 -121.1880545 0.0005411 10 STRETCH 6 2 1.0848184 -0.0009535 11 BEND 6 2 1 110.9579941 0.0016003 12 TORSION 6 2 1 3 -139.5471472 0.0013906 13 STRETCH 7 2 1.0845953 -0.0009209 14 BEND 7 2 1 111.4365465 0.0014639 15 TORSION 7 2 1 3 101.0203920 0.0049829 16 STRETCH 8 2 1.0857735 0.0002504 17 BEND 8 2 1 111.2661091 0.0007738 18 TORSION 8 2 1 3 -19.9505761 -0.0004617 MAXIMUM GRADIENT = 0.0016003 RMS GRADIENT = 0.0008790 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001750286 PREDICTED ENERGY CHANGE WAS -0.0002025089 RATIO= 0.864 GDIIS STEP HAS LENGTH = 0.014416 RADIUS OF STEP TAKEN= 0.01442 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001799 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000006 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.10% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7723294598 -0.0029624585 0.0063128092 C 6.0 0.7726543888 0.0035632267 -0.0036882977 H 1.0 -1.1635782681 0.9434067565 0.3671529567 H 1.0 -1.1619686536 -0.1489750134 -0.9964658805 H 1.0 -1.1618501059 -0.7996522192 0.6317350270 H 1.0 1.1516802937 -0.4921184243 -0.8919105890 H 1.0 1.1713962223 -0.5272154573 0.8550199503 H 1.0 1.1604516380 1.0174011910 0.0032189948 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9196836 1.5450300 2 STRETCH 3 1 2.0518074 1.0857697 3 BEND 3 1 2 1.9377798 111.0266054 4 STRETCH 4 1 2.0516400 1.0856811 5 BEND 4 1 2 1.9320718 110.6995618 6 TORSION 4 1 2 3 2.0748048 118.8775555 7 STRETCH 5 1 2.0506740 1.0851700 8 BEND 5 1 2 1.9452561 111.4549633 9 TORSION 5 1 2 3 -2.1156529 -121.2179797 10 STRETCH 6 2 2.0512886 1.0854952 11 BEND 6 2 1 1.9310705 110.6421911 12 TORSION 6 2 1 3 -2.4437355 -140.0157320 13 STRETCH 7 2 2.0511155 1.0854036 14 BEND 7 2 1 1.9392462 111.1106253 15 TORSION 7 2 1 3 1.7631385 101.0203920 16 STRETCH 8 2 2.0512904 1.0854961 17 BEND 8 2 1 1.9402933 111.1706197 18 TORSION 8 2 1 3 -0.3520458 -20.1707385 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5450300 H 1 1.0857697 2 111.0266054 H 1 1.0856811 2 110.6995618 3 118.8775555 0 H 1 1.0851700 2 111.4549633 3 -121.2179797 0 H 2 1.0854952 1 110.6421911 3 -140.0157320 0 H 2 1.0854036 1 111.1106253 3 101.0203920 0 H 2 1.0854961 1 111.1706197 3 -20.1707385 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5450300 * 1.0857697 * 1.0856811 * 2 C 1.5450300 * 0.0000000 2.1839931 * 2.1798260 * 3 H 1.0857697 * 2.1839931 * 0.0000000 1.7472140 * 4 H 1.0856811 * 2.1798260 * 1.7472140 * 0.0000000 5 H 1.0851700 * 2.1888868 * 1.7630262 * 1.7534021 * 6 H 2.1789659 * 1.0854952 * 3.0010658 2.3412925 * 7 H 2.1847688 * 1.0854036 * 2.8022937 * 3.0026084 8 H 2.1855879 * 1.0854961 * 2.3535161 * 2.7844998 * H H H H 1 C 1.0851700 * 2.1789659 * 2.1847688 * 2.1855879 * 2 C 2.1888868 * 1.0854952 * 1.0854036 * 1.0854961 * 3 H 1.7630262 * 3.0010658 2.8022937 * 2.3535161 * 4 H 1.7534021 * 2.3412925 * 3.0026084 2.7844998 * 5 H 0.0000000 2.7872022 * 2.3596857 * 3.0149297 6 H 2.7872022 * 0.0000000 1.7473943 * 1.7549881 * 7 H 2.3596857 * 1.7473943 * 0.0000000 1.7639516 * 8 H 3.0149297 1.7549881 * 1.7639516 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.08% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07898008E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.01% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302688789 -78.302688789 0.001171206 0.000486841 0.000000000 1.000000000 2 1 0 -78.302692585 -0.000003796 0.000441806 0.000144244 0.000000000 1.000000000 3 2 0 -78.302692904 -0.000000319 0.000022171 0.000019272 0.000000000 1.000000000 4 3 0 -78.302692906 -0.000000002 0.000007173 0.000003442 0.000000000 1.000000000 5 4 0 -78.302692906 0.000000000 0.000000519 0.000000349 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3026929062 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.95% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 816.95%, TOTAL = 95.16% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.07% NSERCH= 6 ENERGY= -78.3026929 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0005244 -0.0021783 0.0033218 2 C 6.0 0.0003318 0.0031735 0.0015073 3 H 1.0 0.0000876 0.0013290 -0.0029364 4 H 1.0 -0.0000407 -0.0001382 0.0002460 5 H 1.0 -0.0001903 -0.0000038 -0.0003399 6 H 1.0 -0.0002521 0.0001929 0.0001872 7 H 1.0 -0.0001900 -0.0027084 -0.0017890 8 H 1.0 -0.0002708 0.0003334 -0.0001971 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5450300 -0.0003750 2 STRETCH 3 1 1.0857697 0.0001509 3 BEND 3 1 2 111.0266054 -0.0003657 4 STRETCH 4 1 1.0856811 -0.0001941 5 BEND 4 1 2 110.6995618 0.0002444 6 TORSION 4 1 2 3 118.8775555 0.0003292 7 STRETCH 5 1 1.0851700 -0.0001248 8 BEND 5 1 2 111.4549633 0.0005150 9 TORSION 5 1 2 3 -121.2179797 -0.0005160 10 STRETCH 6 2 1.0854952 -0.0003293 11 BEND 6 2 1 110.6421911 -0.0002991 12 TORSION 6 2 1 3 -140.0157320 0.0001503 13 STRETCH 7 2 1.0854036 -0.0001607 14 BEND 7 2 1 111.1106253 -0.0002902 15 TORSION 7 2 1 3 101.0203920 0.0062081 16 STRETCH 8 2 1.0854961 0.0002134 17 BEND 8 2 1 111.1706197 -0.0007592 18 TORSION 8 2 1 3 -20.1707385 -0.0003862 MAXIMUM GRADIENT = 0.0007592 RMS GRADIENT = 0.0003457 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000183982 PREDICTED ENERGY CHANGE WAS -0.0000230417 RATIO= 0.798 GDIIS STEP HAS LENGTH = 0.004146 RADIUS OF STEP TAKEN= 0.00415 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000196 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.06% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7726929708 -0.0029569901 0.0062788577 C 6.0 0.7727610878 0.0036843479 -0.0037860542 H 1.0 -1.1653039054 0.9426794199 0.3668848335 H 1.0 -1.1619898431 -0.1484509528 -0.9969619201 H 1.0 -1.1606992550 -0.7994363402 0.6331676750 H 1.0 1.1525239000 -0.4924815644 -0.8921274210 H 1.0 1.1718019149 -0.5272568036 0.8552063557 H 1.0 1.1628561311 1.0162857927 0.0041491620 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9205738 1.5455011 2 STRETCH 3 1 2.0513830 1.0855451 3 BEND 3 1 2 1.9391507 111.1051491 4 STRETCH 4 1 2.0520830 1.0859156 5 BEND 4 1 2 1.9316197 110.6736565 6 TORSION 4 1 2 3 2.0742121 118.8436015 7 STRETCH 5 1 2.0509561 1.0853192 8 BEND 5 1 2 1.9437940 111.3711913 9 TORSION 5 1 2 3 -2.1143677 -121.1443456 10 STRETCH 6 2 2.0523772 1.0860713 11 BEND 6 2 1 1.9315928 110.6721139 12 TORSION 6 2 1 3 -2.4441353 -140.0386361 13 STRETCH 7 2 2.0518980 1.0858177 14 BEND 7 2 1 1.9393196 111.1148260 15 TORSION 7 2 1 3 1.7631385 101.0203920 16 STRETCH 8 2 2.0506783 1.0851722 17 BEND 8 2 1 1.9427421 111.3109205 18 TORSION 8 2 1 3 -0.3509925 -20.1103864 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5455011 H 1 1.0855451 2 111.1051491 H 1 1.0859156 2 110.6736565 3 118.8436015 0 H 1 1.0853192 2 111.3711913 3 -121.1443456 0 H 2 1.0860713 1 110.6721139 3 -140.0386361 0 H 2 1.0858177 1 111.1148260 3 101.0203920 0 H 2 1.0851722 1 111.3109205 3 -20.1103864 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5455011 * 1.0855451 * 1.0859156 * 2 C 1.5455011 * 0.0000000 2.1852241 * 2.1800928 * 3 H 1.0855451 * 2.1852241 * 0.0000000 1.7466123 * 4 H 1.0859156 * 2.1800928 * 1.7466123 * 0.0000000 5 H 1.0853192 * 2.1883742 * 1.7623550 * 1.7553080 * 6 H 2.1801899 * 1.0860713 * 3.0028528 2.3422897 * 7 H 2.1855499 * 1.0858177 * 2.8037892 * 3.0034322 8 H 2.1875124 * 1.0851722 * 2.3573978 * 2.7863496 * H H H H 1 C 1.0853192 * 2.1801899 * 2.1855499 * 2.1875124 * 2 C 2.1883742 * 1.0860713 * 1.0858177 * 1.0851722 * 3 H 1.7623550 * 3.0028528 2.8037892 * 2.3573978 * 4 H 1.7553080 * 2.3422897 * 3.0034322 2.7863496 * 5 H 0.0000000 2.7877855 * 2.3588015 * 3.0151983 6 H 2.7877855 * 0.0000000 1.7477861 * 1.7549352 * 7 H 2.3588015 * 1.7477861 * 0.0000000 1.7626407 * 8 H 3.0151983 1.7549352 * 1.7626407 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.04% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07855188E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.97% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302695090 -78.302695090 0.000450382 0.000244230 0.000000000 1.000000000 2 1 0 -78.302695539 -0.000000449 0.000210640 0.000081308 0.000000000 1.000000000 3 2 0 -78.302695589 -0.000000050 0.000010937 0.000003961 0.000000000 1.000000000 4 3 0 -78.302695589 0.000000000 0.000002901 0.000001058 0.000000000 1.000000000 5 4 0 -78.302695589 0.000000000 0.000000183 0.000000109 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3026955888 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 399.97%, TOTAL = 95.15% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.04% NSERCH= 7 ENERGY= -78.3026956 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000833 -0.0021046 0.0034065 2 C 6.0 0.0000110 0.0038359 0.0014031 3 H 1.0 -0.0000615 0.0010274 -0.0030377 4 H 1.0 -0.0000307 0.0001106 -0.0000455 5 H 1.0 -0.0000739 0.0000086 0.0000166 6 H 1.0 0.0000475 -0.0000411 -0.0001869 7 H 1.0 0.0000794 -0.0027288 -0.0014974 8 H 1.0 -0.0000552 -0.0001080 -0.0000587 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5455011 0.0000891 2 STRETCH 3 1 1.0855451 -0.0000919 3 BEND 3 1 2 111.1051491 0.0001547 4 STRETCH 4 1 1.0859156 0.0000382 5 BEND 4 1 2 110.6736565 0.0000361 6 TORSION 4 1 2 3 118.8436015 -0.0002229 7 STRETCH 5 1 1.0853192 0.0000297 8 BEND 5 1 2 111.3711913 0.0001391 9 TORSION 5 1 2 3 -121.1443456 0.0000347 10 STRETCH 6 2 1.0860713 0.0001883 11 BEND 6 2 1 110.6721139 -0.0000392 12 TORSION 6 2 1 3 -140.0386361 0.0001064 13 STRETCH 7 2 1.0858177 0.0001789 14 BEND 7 2 1 111.1148260 0.0000286 15 TORSION 7 2 1 3 101.0203920 0.0059500 16 STRETCH 8 2 1.0851722 -0.0001211 17 BEND 8 2 1 111.3109205 -0.0000248 18 TORSION 8 2 1 3 -20.1103864 -0.0001107 MAXIMUM GRADIENT = 0.0002229 RMS GRADIENT = 0.0001113 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000026826 PREDICTED ENERGY CHANGE WAS -0.0000028726 RATIO= 0.934 GDIIS STEP HAS LENGTH = 0.001505 RADIUS OF STEP TAKEN= 0.00150 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000021 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.02% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727116236 -0.0029257271 0.0062571791 C 6.0 0.7726730117 0.0036880411 -0.0038445526 H 1.0 -1.1647944388 0.9429894481 0.3669990744 H 1.0 -1.1618765123 -0.1491120611 -0.9968984125 H 1.0 -1.1600545508 -0.7995824581 0.6332747890 H 1.0 1.1525940454 -0.4924006412 -0.8919261181 H 1.0 1.1714300239 -0.5272370719 0.8550513309 H 1.0 1.1631611784 1.0162661195 0.0047726742 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9204429 1.5454318 2 STRETCH 3 1 2.0515666 1.0856423 3 BEND 3 1 2 1.9386195 111.0747151 4 STRETCH 4 1 2.0520206 1.0858825 5 BEND 4 1 2 1.9314784 110.6655584 6 TORSION 4 1 2 3 2.0749305 118.8847584 7 STRETCH 5 1 2.0508949 1.0852869 8 BEND 5 1 2 1.9431520 111.3344083 9 TORSION 5 1 2 3 -2.1143601 -121.1439077 10 STRETCH 6 2 2.0520136 1.0858788 11 BEND 6 2 1 1.9318437 110.6864915 12 TORSION 6 2 1 3 -2.4442199 -140.0434853 13 STRETCH 7 2 2.0515419 1.0856292 14 BEND 7 2 1 1.9390958 111.1020074 15 TORSION 7 2 1 3 1.7631385 101.0203920 16 STRETCH 8 2 2.0509141 1.0852970 17 BEND 8 2 1 1.9430636 111.3293450 18 TORSION 8 2 1 3 -0.3503316 -20.0725250 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5454318 H 1 1.0856423 2 111.0747151 H 1 1.0858825 2 110.6655584 3 118.8847584 0 H 1 1.0852869 2 111.3344083 3 -121.1439077 0 H 2 1.0858788 1 110.6864915 3 -140.0434853 0 H 2 1.0856292 1 111.1020074 3 101.0203920 0 H 2 1.0852970 1 111.3293450 3 -20.0725250 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5454318 * 1.0856423 * 1.0858825 * 2 C 1.5454318 * 0.0000000 2.1848552 * 2.1799050 * 3 H 1.0856423 * 2.1848552 * 0.0000000 1.7472580 * 4 H 1.0858825 * 2.1799050 * 1.7472580 * 0.0000000 5 H 1.0852869 * 2.1878301 * 1.7628052 * 1.7551580 * 6 H 2.1801653 * 1.0858788 * 3.0025867 2.3421444 * 7 H 2.1851866 * 1.0856292 * 2.8031600 * 3.0028346 8 H 2.1877746 * 1.0852970 * 2.3571073 * 2.7869789 * H H H H 1 C 1.0852869 * 2.1801653 * 2.1851866 * 2.1877746 * 2 C 2.1878301 * 1.0858788 * 1.0856292 * 1.0852970 * 3 H 1.7628052 * 3.0025867 2.8031600 * 2.3571073 * 4 H 1.7551580 * 2.3421444 * 3.0028346 2.7869789 * 5 H 0.0000000 2.7872822 * 2.3577907 * 3.0149050 6 H 2.7872822 * 0.0000000 1.7474263 * 1.7550657 * 7 H 2.3577907 * 1.7474263 * 0.0000000 1.7622271 * 8 H 3.0149050 1.7550657 * 1.7622271 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.01% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07865329E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 314.03%, TOTAL = 95.17% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302695802 -78.302695802 0.000139412 0.000053156 0.000000000 1.000000000 2 1 0 -78.302695862 -0.000000061 0.000062952 0.000017101 0.000000000 1.000000000 3 2 0 -78.302695869 -0.000000006 0.000004067 0.000002286 0.000000000 1.000000000 4 3 0 -78.302695869 0.000000000 0.000000958 0.000000356 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3026958687 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.11% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.02% NSERCH= 8 ENERGY= -78.3026959 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000503 -0.0021196 0.0033612 2 C 6.0 -0.0000525 0.0035991 0.0012986 3 H 1.0 0.0000216 0.0011568 -0.0029571 4 H 1.0 0.0000298 0.0000179 -0.0000327 5 H 1.0 0.0000143 -0.0000341 -0.0000318 6 H 1.0 -0.0000045 0.0000033 -0.0000292 7 H 1.0 0.0000181 -0.0026106 -0.0016243 8 H 1.0 0.0000235 -0.0000127 0.0000152 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5454318 -0.0000090 2 STRETCH 3 1 1.0856423 0.0000175 3 BEND 3 1 2 111.0747151 -0.0001147 4 STRETCH 4 1 1.0858825 0.0000171 5 BEND 4 1 2 110.6655584 -0.0000792 6 TORSION 4 1 2 3 118.8847584 -0.0000426 7 STRETCH 5 1 1.0852869 0.0000015 8 BEND 5 1 2 111.3344083 -0.0000329 9 TORSION 5 1 2 3 -121.1439077 -0.0000878 10 STRETCH 6 2 1.0858788 0.0000208 11 BEND 6 2 1 110.6864915 -0.0000255 12 TORSION 6 2 1 3 -140.0434853 0.0000329 13 STRETCH 7 2 1.0856292 -0.0000017 14 BEND 7 2 1 111.1020074 0.0000399 15 TORSION 7 2 1 3 101.0203920 0.0058848 16 STRETCH 8 2 1.0852970 -0.0000033 17 BEND 8 2 1 111.3293450 0.0000540 18 TORSION 8 2 1 3 -20.0725250 0.0000296 MAXIMUM GRADIENT = 0.0001147 RMS GRADIENT = 0.0000461 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000002799 PREDICTED ENERGY CHANGE WAS -0.0000003078 RATIO= 0.910 GDIIS STEP HAS LENGTH = 0.000755 RADIUS OF STEP TAKEN= 0.00075 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.01% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7726814988 -0.0029077688 0.0062286058 C 6.0 0.7726977591 0.0036895849 -0.0038546537 H 1.0 -1.1650853983 0.9428255326 0.3670780111 H 1.0 -1.1621417253 -0.1491896978 -0.9967610988 H 1.0 -1.1600315757 -0.7994261981 0.6333955383 H 1.0 1.1526916499 -0.4924275817 -0.8918063430 H 1.0 1.1712360485 -0.5274014829 0.8549876049 H 1.0 1.1631373918 1.0163105552 0.0048401145 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9204323 1.5454262 2 STRETCH 3 1 2.0515539 1.0856356 3 BEND 3 1 2 1.9389460 111.0934229 4 STRETCH 4 1 2.0519555 1.0858481 5 BEND 4 1 2 1.9317928 110.6835748 6 TORSION 4 1 2 3 2.0752160 118.9011207 7 STRETCH 5 1 2.0508710 1.0852742 8 BEND 5 1 2 1.9431483 111.3341966 9 TORSION 5 1 2 3 -2.1139922 -121.1228310 10 STRETCH 6 2 2.0518857 1.0858111 11 BEND 6 2 1 1.9319328 110.6915971 12 TORSION 6 2 1 3 -2.4444679 -140.0576938 13 STRETCH 7 2 2.0514633 1.0855876 14 BEND 7 2 1 1.9389100 111.0913618 15 TORSION 7 2 1 3 1.7631385 101.0203920 16 STRETCH 8 2 2.0509579 1.0853202 17 BEND 8 2 1 1.9429965 111.3254984 18 TORSION 8 2 1 3 -0.3504265 -20.0779622 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5454262 H 1 1.0856356 2 111.0934229 H 1 1.0858481 2 110.6835748 3 118.9011207 0 H 1 1.0852742 2 111.3341966 3 -121.1228310 0 H 2 1.0858111 1 110.6915971 3 -140.0576938 0 H 2 1.0855876 1 111.0913618 3 101.0203920 0 H 2 1.0853202 1 111.3254984 3 -20.0779622 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5454262 * 1.0856356 * 1.0858481 * 2 C 1.5454262 * 0.0000000 2.1850792 * 2.1801007 * 3 H 1.0856356 * 2.1850792 * 0.0000000 1.7471586 * 4 H 1.0858481 * 2.1801007 * 1.7471586 * 0.0000000 5 H 1.0852742 * 2.1878129 * 1.7624959 * 1.7550563 * 6 H 2.1801739 * 1.0858111 * 3.0028040 2.3424947 * 7 H 2.1850174 * 1.0855876 * 2.8032162 * 3.0027769 8 H 2.1877392 * 1.0853202 * 2.3573794 * 2.7872063 * H H H H 1 C 1.0852742 * 2.1801739 * 2.1850174 * 2.1877392 * 2 C 2.1878129 * 1.0858111 * 1.0855876 * 1.0853202 * 3 H 1.7624959 * 3.0028040 2.8032162 * 2.3573794 * 4 H 1.7550563 * 2.3424947 * 3.0027769 2.7872063 * 5 H 0.0000000 2.7873245 * 2.3575218 * 3.0148128 6 H 2.7873245 * 0.0000000 1.7472424 * 1.7550996 * 7 H 2.3575218 * 1.7472424 * 0.0000000 1.7623459 * 8 H 3.0148128 1.7550996 * 1.7623459 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 94.99% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07867199E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 310.32%, TOTAL = 95.15% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302695927 -78.302695927 0.000057634 0.000024740 0.000000000 1.000000000 2 1 0 -78.302695939 -0.000000011 0.000025734 0.000008598 0.000000000 1.000000000 3 2 0 -78.302695940 -0.000000001 0.000001515 0.000000774 0.000000000 1.000000000 4 3 0 -78.302695940 0.000000000 0.000000523 0.000000204 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3026959398 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.11% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.08% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.00% NSERCH= 9 ENERGY= -78.3026959 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000314 -0.0020990 0.0032973 2 C 6.0 0.0000115 0.0035441 0.0012747 3 H 1.0 -0.0000323 0.0011156 -0.0029394 4 H 1.0 0.0000048 0.0000239 0.0000107 5 H 1.0 -0.0000026 0.0000048 -0.0000250 6 H 1.0 -0.0000118 0.0000129 0.0000385 7 H 1.0 -0.0000119 -0.0026214 -0.0016647 8 H 1.0 0.0000109 0.0000190 0.0000080 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5454262 0.0000051 2 STRETCH 3 1 1.0856356 0.0000065 3 BEND 3 1 2 111.0934229 0.0000132 4 STRETCH 4 1 1.0858481 -0.0000148 5 BEND 4 1 2 110.6835748 0.0000010 6 TORSION 4 1 2 3 118.9011207 -0.0000424 7 STRETCH 5 1 1.0852742 -0.0000171 8 BEND 5 1 2 111.3341966 0.0000191 9 TORSION 5 1 2 3 -121.1228310 -0.0000319 10 STRETCH 6 2 1.0858111 -0.0000415 11 BEND 6 2 1 110.6915971 0.0000059 12 TORSION 6 2 1 3 -140.0576938 -0.0000144 13 STRETCH 7 2 1.0855876 -0.0000389 14 BEND 7 2 1 111.0913618 0.0000040 15 TORSION 7 2 1 3 101.0203920 0.0059433 16 STRETCH 8 2 1.0853202 0.0000218 17 BEND 8 2 1 111.3254984 0.0000067 18 TORSION 8 2 1 3 -20.0779622 0.0000150 MAXIMUM GRADIENT = 0.0000424 RMS GRADIENT = 0.0000213 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7726814988 -0.0029077688 0.0062286058 C 6.0 0.7726977591 0.0036895849 -0.0038546537 H 1.0 -1.1650853983 0.9428255326 0.3670780111 H 1.0 -1.1621417253 -0.1491896978 -0.9967610988 H 1.0 -1.1600315757 -0.7994261981 0.6333955383 H 1.0 1.1526916499 -0.4924275817 -0.8918063430 H 1.0 1.1712360485 -0.5274014829 0.8549876049 H 1.0 1.1631373918 1.0163105552 0.0048401145 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9204323 1.5454262 2 STRETCH 3 1 2.0515539 1.0856356 3 BEND 3 1 2 1.9389460 111.0934229 4 STRETCH 4 1 2.0519555 1.0858481 5 BEND 4 1 2 1.9317928 110.6835748 6 TORSION 4 1 2 3 2.0752160 118.9011207 7 STRETCH 5 1 2.0508710 1.0852742 8 BEND 5 1 2 1.9431483 111.3341966 9 TORSION 5 1 2 3 -2.1139922 -121.1228310 10 STRETCH 6 2 2.0518857 1.0858111 11 BEND 6 2 1 1.9319328 110.6915971 12 TORSION 6 2 1 3 -2.4444679 -140.0576938 13 STRETCH 7 2 2.0514633 1.0855876 14 BEND 7 2 1 1.9389100 111.0913618 15 TORSION 7 2 1 3 1.7631385 101.0203920 16 STRETCH 8 2 2.0509579 1.0853202 17 BEND 8 2 1 1.9429965 111.3254984 18 TORSION 8 2 1 3 -0.3504265 -20.0779622 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5454262 H 1 1.0856356 2 111.0934229 H 1 1.0858481 2 110.6835748 3 118.9011207 0 H 1 1.0852742 2 111.3341966 3 -121.1228310 0 H 2 1.0858111 1 110.6915971 3 -140.0576938 0 H 2 1.0855876 1 111.0913618 3 101.0203920 0 H 2 1.0853202 1 111.3254984 3 -20.0779622 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5454262 * 1.0856356 * 1.0858481 * 2 C 1.5454262 * 0.0000000 2.1850792 * 2.1801007 * 3 H 1.0856356 * 2.1850792 * 0.0000000 1.7471586 * 4 H 1.0858481 * 2.1801007 * 1.7471586 * 0.0000000 5 H 1.0852742 * 2.1878129 * 1.7624959 * 1.7550563 * 6 H 2.1801739 * 1.0858111 * 3.0028040 2.3424947 * 7 H 2.1850174 * 1.0855876 * 2.8032162 * 3.0027769 8 H 2.1877392 * 1.0853202 * 2.3573794 * 2.7872063 * H H H H 1 C 1.0852742 * 2.1801739 * 2.1850174 * 2.1877392 * 2 C 2.1878129 * 1.0858111 * 1.0855876 * 1.0853202 * 3 H 1.7624959 * 3.0028040 2.8032162 * 2.3573794 * 4 H 1.7550563 * 2.3424947 * 3.0027769 2.7872063 * 5 H 0.0000000 2.7873245 * 2.3575218 * 3.0148128 6 H 2.7873245 * 0.0000000 1.7472424 * 1.7550996 * 7 H 2.3575218 * 1.7472424 * 0.0000000 1.7623459 * 8 H 3.0148128 1.7550996 * 1.7623459 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1775544241 ELECTRONIC ENERGY = -120.4802503640 TOTAL ENERGY = -78.3026959398 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0345 -11.0342 -0.9785 -0.8134 -0.5723 A A A A A 1 C 1 S -0.700142 -0.702691 -0.165341 0.145601 0.000497 2 C 1 S -0.030628 -0.022801 0.455015 -0.436956 -0.001680 3 C 1 X -0.002550 0.003346 0.055907 0.148056 -0.001226 4 C 1 Y -0.000031 -0.000005 0.000481 -0.000164 0.377909 5 C 1 Z 0.000076 0.000036 -0.001558 0.000558 -0.128665 6 C 2 S 0.701968 -0.700866 -0.165346 -0.145596 -0.000491 7 C 2 S 0.030688 -0.022722 0.455030 0.436937 0.001664 8 C 2 X -0.002542 -0.003353 -0.055914 0.148047 -0.001302 9 C 2 Y -0.000062 0.000035 -0.001150 -0.000921 0.377632 10 C 2 Z -0.000017 0.000055 -0.000419 -0.001659 -0.129140 11 H 3 S 0.005033 0.004906 0.112300 -0.169027 0.240143 12 H 4 S 0.005042 0.004911 0.112652 -0.168691 0.055149 13 H 5 S 0.005032 0.004900 0.112313 -0.168828 -0.295348 14 H 6 S -0.005054 0.004898 0.112659 0.168694 -0.054335 15 H 7 S -0.005046 0.004894 0.112313 0.169038 -0.240595 16 H 8 S -0.005044 0.004887 0.112312 0.168801 0.294974 6 7 8 9 10 -0.5695 -0.4711 -0.4609 -0.4571 0.6363 A A A A A 1 C 1 S -0.000687 0.022413 0.000983 0.000289 -0.001883 2 C 1 S 0.002561 -0.095190 -0.004088 -0.000973 0.012138 3 C 1 X 0.000268 -0.539718 -0.016051 -0.000555 -0.004930 4 C 1 Y 0.126741 -0.011995 0.388137 -0.129873 0.190214 5 C 1 Z 0.379437 0.004533 -0.126730 -0.388778 0.689955 6 C 2 S -0.000677 0.022411 0.000984 -0.000250 -0.001736 7 C 2 S 0.002528 -0.095184 -0.004104 0.000808 0.011277 8 C 2 X 0.003536 0.539694 0.016123 0.004017 0.012628 9 C 2 Y 0.131690 0.010513 -0.384840 0.134747 0.274451 10 C 2 Z 0.377909 -0.009099 0.136795 0.386896 0.660388 11 H 3 S 0.201081 0.136049 0.301393 -0.251613 -0.441467 12 H 4 S -0.310070 0.140992 0.071350 0.383965 0.696727 13 H 5 S 0.109159 0.153735 -0.360709 -0.130853 -0.272109 14 H 6 S -0.310350 0.141488 0.070425 -0.383810 0.697118 15 H 7 S 0.200557 0.135706 0.302041 0.250984 -0.436825 16 H 8 S 0.109979 0.153580 -0.360495 0.131879 -0.276946 11 12 13 14 15 0.6411 0.6810 0.7363 0.7870 0.8038 A A A A A 1 C 1 S -0.004850 0.103782 0.149395 -0.172545 0.027075 2 C 1 S 0.028483 -0.597186 -0.968136 1.103115 -0.173206 3 C 1 X 0.027006 -0.969278 0.444159 -0.245759 0.022660 4 C 1 Y -0.695163 -0.026681 0.015455 0.041881 0.225638 5 C 1 Z 0.183759 -0.002317 0.006963 0.114582 0.811508 6 C 2 S 0.004886 -0.103753 0.149375 0.172585 -0.027050 7 C 2 S -0.028673 0.596999 -0.968014 -1.103390 0.173059 8 C 2 X 0.027487 -0.969206 -0.443761 -0.247016 0.014599 9 C 2 Y -0.661427 -0.016625 -0.006397 -0.036503 -0.318413 10 C 2 Z 0.282770 0.027797 0.018999 -0.114281 -0.780443 11 H 3 S 0.559878 -0.020317 0.507388 -0.608318 -0.326829 12 H 4 S 0.087008 -0.048233 0.527328 -0.440546 0.768104 13 H 5 S -0.659187 -0.056765 0.529311 -0.576967 -0.199625 14 H 6 S -0.081468 0.049218 0.527439 0.440399 -0.768677 15 H 7 S -0.563306 0.019741 0.507373 0.608299 0.325228 16 H 8 S 0.657459 0.056655 0.528818 0.577570 0.202086 16 0.8106 A 1 C 1 S 0.002322 2 C 1 S -0.015082 3 C 1 X 0.009901 4 C 1 Y -0.822226 5 C 1 Z 0.239871 6 C 2 S 0.002315 7 C 2 S -0.015082 8 C 2 X -0.010639 9 C 2 Y 0.796785 10 C 2 Z -0.313288 11 H 3 S 0.569446 12 H 4 S 0.092308 13 H 5 S -0.636067 14 H 6 S 0.089900 15 H 7 S 0.570749 16 H 8 S -0.634736 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1773912134 TWO ELECTRON ENERGY = 67.6971408495 NUCLEAR REPULSION ENERGY = 42.1775544241 ------------------ TOTAL ENERGY = -78.3026959398 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6971408495 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8536378150 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1775544241 ------------------ TOTAL POTENTIAL ENERGY = -155.9789425415 TOTAL KINETIC ENERGY = 77.6762466016 VIRIAL RATIO (V/T) = 2.0080648765 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.998780 1.004198 0.719208 0.577626 0.556926 2 1.003998 0.998981 0.719245 0.577587 0.556639 3 -0.000462 -0.000531 0.093379 0.141152 0.173288 4 -0.000462 -0.000532 0.094139 0.140610 0.009022 5 -0.000462 -0.000530 0.093241 0.140644 0.261048 6 -0.000464 -0.000529 0.094145 0.140610 0.008755 7 -0.000464 -0.000528 0.093399 0.141168 0.173930 8 -0.000465 -0.000528 0.093243 0.140603 0.260392 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.557523 0.836498 0.462531 0.463351 2 0.557959 0.836505 0.462835 0.462902 3 0.119915 0.049017 0.215872 0.149523 4 0.286494 0.052522 0.012305 0.347437 5 0.035640 0.061962 0.309015 0.040114 6 0.287002 0.052876 0.011990 0.347133 7 0.119287 0.048778 0.216794 0.148785 8 0.036179 0.061844 0.308659 0.040755 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18225 1.01194 3 C 1 X 0.96233 0.99816 4 C 1 Y 1.01945 1.04449 5 C 1 Z 1.02060 1.04589 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18225 1.01193 8 C 2 X 0.96234 0.99817 9 C 2 Y 1.01921 1.04422 10 C 2 Z 1.02084 1.04617 11 H 3 S 0.94115 0.97142 12 H 4 S 0.94154 0.97175 13 H 5 S 0.94067 0.97103 14 H 6 S 0.94152 0.97173 15 H 7 S 0.94115 0.97142 16 H 8 S 0.94068 0.97104 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7220461 2 0.3594528 4.7220439 3 0.3851118 -0.0201380 0.6239786 4 0.3848478 -0.0203455 -0.0227232 0.6255612 5 0.3856659 -0.0199984 -0.0217895 -0.0222531 0.6223608 6 -0.0203420 0.3848665 0.0016604 -0.0059439 0.0007314 7 -0.0201405 0.3851175 0.0007095 0.0016607 -0.0056526 8 -0.0200012 0.3856518 -0.0056550 0.0007314 0.0016066 6 7 8 6 0.6255146 7 -0.0227179 0.6239678 8 -0.0222509 -0.0217964 0.6223952 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176641 -0.176641 6.085801 -0.085801 2 C 6.176651 -0.176651 6.085808 -0.085808 3 H 0.941155 0.058845 0.971419 0.028581 4 H 0.941535 0.058465 0.971746 0.028254 5 H 0.940671 0.059329 0.971035 0.028965 6 H 0.941518 0.058482 0.971734 0.028266 7 H 0.941148 0.058852 0.971416 0.028584 8 H 0.940682 0.059318 0.971040 0.028960 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.545 1.005 1 3 1.086 0.985 1 4 1.086 0.985 1 5 1.085 0.985 2 6 1.086 0.985 2 7 1.086 0.985 2 8 1.085 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.996 0.996 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000025 -0.002002 -0.006031 0.006354 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 622.19%, TOTAL = 95.19% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3026959398 3.135896802E-05-2.098994908E-03 3.297292066E-03 1.148428028E-05 3.544128863E-03 1.274666657E-03-3.226562564E-05 1.115610466E-03-2.939410601E-03 4.765322805E-06 2.386134846E-05 1.071887069E-05-2.637457063E-06 4.827503838E-06-2.502885782E-05 -1.176615462E-05 1.294566562E-05 3.847939530E-05-1.185014929E-05-2.621426817E-03 -1.664707041E-03 1.091081665E-05 1.904787711E-05 7.989510539E-06 -2.474149570E-05-2.001648175E-03-6.030532803E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.18% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 41.01364 COORD 2= 0.00000 HAS ENERGY VALUE -78.3026959398 C -0.7726814988 -0.0029077688 0.0062286058 C 0.7726977591 0.0036895849 -0.0038546537 H -1.1650853983 0.9428255326 0.3670780111 H -1.1621417253 -0.1491896978 -0.9967610988 H -1.1600315757 -0.7994261981 0.6333955383 H 1.1526916499 -0.4924275817 -0.8918063430 H 1.1712360485 -0.5274014829 0.8549876049 H 1.1631373918 1.0163105552 0.0048401145 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.08276462 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00405209 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00003845 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869452 15 TORSION 7 2 1 3 1.8165669 104.0816160 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7662662783 -0.0008598005 -0.0008748267 C 6.0 0.7643968051 0.0479455859 0.0237541349 H 1.0 -1.2019589490 0.8493825189 0.5728134865 H 1.0 -1.1507155113 0.0576448787 -1.0452391223 H 1.0 -1.1428514377 -0.9476097746 0.4503970580 H 1.0 1.2000915330 -0.8025561736 -0.5495479207 H 1.0 1.1767118986 -0.7121993297 0.7266743058 H 1.0 1.1409819645 0.9946955600 -0.4275177498 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869452 15 TORSION 7 2 1 3 1.8165669 104.0816160 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869452 3 104.0816160 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.15% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04773209E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9098 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.08% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.194120474 -78.194120474 0.096964481 0.051454831 0.000000000 1.000000000 2 1 0 -78.218936335 -0.024815862 0.060206111 0.017305732 0.000000000 1.000000000 3 2 0 -78.222811946 -0.003875611 0.004264805 0.001630028 0.000000000 1.000000000 4 3 0 -78.222866014 -0.000054067 0.002665866 0.000743925 0.000000000 1.000000000 5 4 0 -78.222875981 -0.000009967 0.000287367 0.000096118 0.000000000 1.000000000 6 5 0 -78.222876180 -0.000000199 0.000124482 0.000030252 0.000000000 1.000000000 7 6 0 -78.222876202 -0.000000022 0.000007915 0.000004508 0.000000000 1.000000000 8 7 0 -78.222876202 0.000000000 0.000003688 0.000001554 0.000000000 1.000000000 9 8 0 -78.222876202 0.000000000 0.000000548 0.000000182 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2228762024 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 227.58%, TOTAL = 95.21% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.10% NSERCH= 0 ENERGY= -78.2228762 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0252467 0.0027094 0.0004806 2 C 6.0 -0.0236202 0.0936891 0.0409997 3 H 1.0 -0.0087883 0.0179575 0.0114162 4 H 1.0 -0.0063611 -0.0001764 -0.0218032 5 H 1.0 -0.0074569 -0.0204362 0.0099351 6 H 1.0 0.0320310 -0.0318324 0.0733769 7 H 1.0 0.0009897 -0.0834162 -0.0719844 8 H 1.0 -0.0120409 0.0215051 -0.0424209 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0026409 2 STRETCH 3 1 1.1143870 0.0230141 3 BEND 3 1 2 110.9854990 -0.0004853 4 STRETCH 4 1 1.1144150 0.0226179 5 BEND 4 1 2 110.9869450 -0.0031294 6 TORSION 4 1 2 3 119.9932530 0.0028483 7 STRETCH 5 1 1.1143600 0.0239057 8 BEND 5 1 2 110.9948120 -0.0014017 9 TORSION 5 1 2 3 -120.0061940 0.0003052 10 STRETCH 6 2 1.1143870 -0.0009314 11 BEND 6 2 1 110.9854990 0.0733253 12 TORSION 6 2 1 3 179.9743770 -0.1549466 13 STRETCH 7 2 1.1144150 0.0118602 14 BEND 7 2 1 110.9869452 -0.0159565 15 TORSION 7 2 1 3 104.0816160 0.2148773 16 STRETCH 8 2 1.1143600 0.0313803 17 BEND 8 2 1 110.9948120 -0.0524943 18 TORSION 8 2 1 3 -59.9938060 -0.0556378 MAXIMUM GRADIENT = 0.1549466 RMS GRADIENT = 0.0461019 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.792805 TRIM/QA LAMBDA FOR NON-TS MODES = -0.40354705 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01069591 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00004544 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.08% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665788460 -0.0060400762 -0.0029658197 C 6.0 0.7655960166 0.0458379758 0.0321498007 H 1.0 -1.2019868552 0.8606777588 0.5112013146 H 1.0 -1.1418274975 -0.0014377316 -1.0349556514 H 1.0 -1.1428536102 -0.9121662687 0.4879831579 H 1.0 1.0837657392 -0.7176185895 -0.7156855595 H 1.0 1.1952654743 -0.6601354403 0.7669409918 H 1.0 1.2193391305 0.9568135612 -0.3629728573 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8978100 1.5334550 2 STRETCH 3 1 2.0745267 1.0977922 3 BEND 3 1 2 1.9378375 111.0299085 4 STRETCH 4 1 2.0751187 1.0981055 5 BEND 4 1 2 1.9420860 111.2733306 6 TORSION 4 1 2 3 2.0899191 119.7435421 7 STRETCH 5 1 2.0732615 1.0971227 8 BEND 5 1 2 1.9394637 111.1230863 9 TORSION 5 1 2 3 -2.0949702 -120.0329502 10 STRETCH 6 2 2.1071553 1.1150586 11 BEND 6 2 1 1.8199455 104.2751950 12 TORSION 6 2 1 3 -2.9049542 -166.4416180 13 STRETCH 7 2 2.0897777 1.1058627 14 BEND 7 2 1 1.9625738 112.4471959 15 TORSION 7 2 1 3 1.8165669 104.0816160 16 STRETCH 8 2 2.0630766 1.0917331 17 BEND 8 2 1 2.0210699 115.7987752 18 TORSION 8 2 1 3 -0.9619574 -55.1160993 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5334550 H 1 1.0977922 2 111.0299085 H 1 1.0981055 2 111.2733306 3 119.7435421 0 H 1 1.0971227 2 111.1230863 3 -120.0329502 0 H 2 1.1150586 1 104.2751950 3 -166.4416180 0 H 2 1.1058627 1 112.4471959 3 104.0816160 0 H 2 1.0917331 1 115.7987752 3 -55.1160993 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5334550 * 1.0977922 * 1.0981055 * 2 C 1.5334550 * 0.0000000 2.1828506 * 2.1861412 * 3 H 1.0977922 * 2.1828506 * 0.0000000 1.7712887 * 4 H 1.0981055 * 2.1861412 * 1.7712887 * 0.0000000 5 H 1.0971227 * 2.1835146 * 1.7739819 * 1.7744774 * 6 H 2.1066771 * 1.1150586 * 3.0365994 2.3596851 * 7 H 2.2066786 * 1.1058627 * 2.8504551 * 3.0236927 8 H 2.2361937 * 1.0917331 * 2.5760905 * 2.6353205 * H H H H 1 C 1.0971227 * 2.1066771 * 2.2066786 * 2.2361937 * 2 C 2.1835146 * 1.1150586 * 1.1058627 * 1.0917331 * 3 H 1.7739819 * 3.0365994 2.8504551 * 2.5760905 * 4 H 1.7744774 * 2.3596851 * 3.0236927 2.6353205 * 5 H 0.0000000 2.5386022 * 2.3681507 * 3.1300425 6 H 2.5386022 * 0.0000000 1.4879241 * 1.7165400 * 7 H 2.3681507 * 1.4879241 * 0.0000000 1.9727668 * 8 H 3.1300425 1.7165400 * 1.9727668 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.06% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06626490E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9097 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 271.51%, TOTAL = 95.20% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.263129149 -78.263129149 0.030353038 0.013611112 0.000000000 1.000000000 2 1 0 -78.265732081 -0.002602931 0.013523634 0.003996672 0.000000000 1.000000000 3 2 0 -78.266016432 -0.000284351 0.000424098 0.000239449 0.000000000 1.000000000 4 3 0 -78.266017239 -0.000000807 0.000161267 0.000081377 0.000000000 1.000000000 5 4 0 -78.266017303 -0.000000064 0.000011259 0.000006930 0.000000000 1.000000000 6 5 0 -78.266017303 -0.000000001 0.000004236 0.000001584 0.000000000 1.000000000 7 6 0 -78.266017303 0.000000000 0.000000337 0.000000149 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2660173033 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.11% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.02% NSERCH= 1 ENERGY= -78.2660173 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0162448 -0.0138774 -0.0090475 2 C 6.0 -0.0189065 0.1015225 0.0603760 3 H 1.0 -0.0015908 0.0085066 0.0034045 4 H 1.0 -0.0046662 -0.0011670 -0.0094015 5 H 1.0 -0.0049792 -0.0077967 0.0047641 6 H 1.0 0.0159622 -0.0263002 0.0198344 7 H 1.0 0.0010588 -0.0596977 -0.0360246 8 H 1.0 -0.0031231 -0.0011900 -0.0339053 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5334550 -0.0042840 2 STRETCH 3 1 1.0977922 0.0089415 3 BEND 3 1 2 111.0299085 -0.0044117 4 STRETCH 4 1 1.0981055 0.0104251 5 BEND 4 1 2 111.2733306 0.0025266 6 TORSION 4 1 2 3 119.7435421 0.0022535 7 STRETCH 5 1 1.0971227 0.0102789 8 BEND 5 1 2 111.1230863 0.0031682 9 TORSION 5 1 2 3 -120.0329502 0.0010334 10 STRETCH 6 2 1.1150586 0.0092595 11 BEND 6 2 1 104.2751950 0.0287661 12 TORSION 6 2 1 3 -166.4416180 -0.0667295 13 STRETCH 7 2 1.1058627 0.0145853 14 BEND 7 2 1 112.4471959 -0.0166321 15 TORSION 7 2 1 3 104.0816160 0.1308062 16 STRETCH 8 2 1.0917331 0.0099801 17 BEND 8 2 1 115.7987752 -0.0189748 18 TORSION 8 2 1 3 -55.1160993 -0.0580447 MAXIMUM GRADIENT = 0.0667295 RMS GRADIENT = 0.0236160 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0431411009 PREDICTED ENERGY CHANGE WAS -0.0474799999 RATIO= 0.909 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.471462 RADIUS OF STEP TAKEN= 0.47146 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01664952 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00011487 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 707.28%, TOTAL = 95.22% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739414997 -0.0052663368 -0.0036760837 C 6.0 0.7695356266 0.0266304934 0.0243390762 H 1.0 -1.2254025041 0.8893374572 0.4068177243 H 1.0 -1.1169968787 -0.0867439237 -1.0228831942 H 1.0 -1.1255259076 -0.8489778831 0.5690109572 H 1.0 0.9636655588 -0.6219476277 -0.8253361954 H 1.0 1.2813773172 -0.5512287418 0.7621662585 H 1.0 1.2753423923 0.9651814356 -0.1358061997 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9178521 1.5440608 2 STRETCH 3 1 2.0463545 1.0828842 3 BEND 3 1 2 1.9744757 113.1291236 4 STRETCH 4 1 2.0380227 1.0784752 5 BEND 4 1 2 1.9141853 109.6747369 6 TORSION 4 1 2 3 2.0775720 119.0361097 7 STRETCH 5 1 2.0383053 1.0786247 8 BEND 5 1 2 1.9095993 109.4119821 9 TORSION 5 1 2 3 -2.1023054 -120.4532241 10 STRETCH 6 2 2.0530186 1.0864106 11 BEND 6 2 1 1.7234880 98.7485890 12 TORSION 6 2 1 3 -2.6573380 -152.2542523 13 STRETCH 7 2 2.0179339 1.0678446 14 BEND 7 2 1 2.0720196 118.7179757 15 TORSION 7 2 1 3 1.8165669 104.0816160 16 STRETCH 8 2 2.0373709 1.0781303 17 BEND 8 2 1 2.0763166 118.9641769 18 TORSION 8 2 1 3 -0.6143047 -35.1970662 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5440608 H 1 1.0828842 2 113.1291236 H 1 1.0784752 2 109.6747369 3 119.0361097 0 H 1 1.0786247 2 109.4119821 3 -120.4532241 0 H 2 1.0864106 1 98.7485890 3 -152.2542523 0 H 2 1.0678446 1 118.7179757 3 104.0816160 0 H 2 1.0781303 1 118.9641769 3 -35.1970662 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5440608 * 1.0828842 * 1.0784752 * 2 C 1.5440608 * 0.0000000 2.2068827 * 2.1606789 * 3 H 1.0828842 * 2.2068827 * 0.0000000 1.7345119 * 4 H 1.0784752 * 2.1606789 * 1.7345119 * 0.0000000 5 H 1.0786247 * 2.1574558 * 1.7487202 * 1.7649930 * 6 H 2.0185885 * 1.0864106 * 2.9315874 * 2.1574578 * 7 H 2.2602931 * 1.0678446 * 2.9129793 * 3.0256151 8 H 2.2712974 * 1.0781303 * 2.5600621 * 2.7598442 * H H H H 1 C 1.0786247 * 2.0185885 * 2.2602931 * 2.2712974 * 2 C 2.1574558 * 1.0864106 * 1.0678446 * 1.0781303 * 3 H 1.7487202 * 2.9315874 * 2.9129793 * 2.5600621 * 4 H 1.7649930 * 2.1574578 * 3.0256151 2.7598442 * 5 H 0.0000000 2.5219968 * 2.4329296 * 3.0906488 6 H 2.5219968 * 0.0000000 1.6205264 * 1.7582869 * 7 H 2.4329296 * 1.6205264 * 0.0000000 1.7623538 * 8 H 3.0906488 1.7582869 * 1.7623538 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.21% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08842507E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.14% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.283759847 -78.283759847 0.039848183 0.019440051 0.000000000 1.000000000 2 1 0 -78.288661785 -0.004901938 0.017455018 0.006423111 0.000000000 1.000000000 3 2 0 -78.289141696 -0.000479911 0.000935576 0.000332584 0.000000000 1.000000000 4 3 0 -78.289143220 -0.000001524 0.000230658 0.000077411 0.000000000 1.000000000 5 4 0 -78.289143327 -0.000000107 0.000025404 0.000010889 0.000000000 1.000000000 6 5 0 -78.289143329 -0.000000002 0.000006870 0.000002587 0.000000000 1.000000000 7 6 0 -78.289143329 0.000000000 0.000000795 0.000000312 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2891433289 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.07% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.05% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.55%, TOTAL = 95.19% NSERCH= 2 ENERGY= -78.2891433 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0053889 -0.0207239 -0.0234055 2 C 6.0 0.0014515 0.0410086 0.0491401 3 H 1.0 0.0005075 -0.0022611 -0.0047982 4 H 1.0 0.0018231 0.0030157 0.0050044 5 H 1.0 0.0048598 0.0060752 0.0000563 6 H 1.0 -0.0167421 -0.0120681 0.0112456 7 H 1.0 0.0068336 -0.0063320 -0.0350180 8 H 1.0 0.0066556 -0.0087145 -0.0022247 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5440608 -0.0010938 2 STRETCH 3 1 1.0828842 -0.0038984 3 BEND 3 1 2 113.1291236 0.0025764 4 STRETCH 4 1 1.0784752 -0.0055371 5 BEND 4 1 2 109.6747369 -0.0002408 6 TORSION 4 1 2 3 119.0361097 -0.0050000 7 STRETCH 5 1 1.0786247 -0.0063063 8 BEND 5 1 2 109.4119821 -0.0062426 9 TORSION 5 1 2 3 -120.4532241 0.0064853 10 STRETCH 6 2 1.0864106 -0.0045822 11 BEND 6 2 1 98.7485890 -0.0334095 12 TORSION 6 2 1 3 -152.2542523 -0.0331301 13 STRETCH 7 2 1.0678446 -0.0174937 14 BEND 7 2 1 118.7179757 0.0332961 15 TORSION 7 2 1 3 104.0816160 0.0479711 16 STRETCH 8 2 1.0781303 -0.0041333 17 BEND 8 2 1 118.9641769 0.0196404 18 TORSION 8 2 1 3 -35.1970662 -0.0069435 MAXIMUM GRADIENT = 0.0334095 RMS GRADIENT = 0.0154561 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0231260256 PREDICTED ENERGY CHANGE WAS -0.0227988352 RATIO= 1.014 NR STEP HAS LENGTH = 0.336083 RADIUS OF STEP TAKEN= 0.33608 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00935163 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002043 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.17% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7751285925 -0.0011543457 0.0054663882 C 6.0 0.7748800775 0.0099312163 0.0094290628 H 1.0 -1.2118869014 0.9258524079 0.3569425605 H 1.0 -1.1238670104 -0.1657382970 -1.0029003781 H 1.0 -1.1462001663 -0.8126070348 0.6165602612 H 1.0 1.0667067595 -0.4836648982 -0.9078561869 H 1.0 1.1933069943 -0.5565773822 0.8286012096 H 1.0 1.2248993505 0.9882305831 -0.0687049856 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9291764 1.5500534 2 STRETCH 3 1 2.0472240 1.0833443 3 BEND 3 1 2 1.9781672 113.3406324 4 STRETCH 4 1 2.0401253 1.0795878 5 BEND 4 1 2 1.9033925 109.0563565 6 TORSION 4 1 2 3 2.0926467 119.8998222 7 STRETCH 5 1 2.0436891 1.0814737 8 BEND 5 1 2 1.9251969 110.3056569 9 TORSION 5 1 2 3 -2.1314425 -122.1226575 10 STRETCH 6 2 2.0442367 1.0817635 11 BEND 6 2 1 1.8383061 105.3271807 12 TORSION 6 2 1 3 -2.4282124 -139.1263208 13 STRETCH 7 2 2.0414781 1.0803037 14 BEND 7 2 1 1.9665464 112.6748103 15 TORSION 7 2 1 3 1.8165669 104.0816161 16 STRETCH 8 2 2.0402846 1.0796721 17 BEND 8 2 1 2.0076539 115.0300954 18 TORSION 8 2 1 3 -0.4434855 -25.4098455 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5500534 H 1 1.0833443 2 113.3406324 H 1 1.0795878 2 109.0563565 3 119.8998222 0 H 1 1.0814737 2 110.3056569 3 -122.1226575 0 H 2 1.0817635 1 105.3271807 3 -139.1263208 0 H 2 1.0803037 1 112.6748103 3 104.0816161 0 H 2 1.0796721 1 115.0300954 3 -25.4098455 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5500534 * 1.0833443 * 1.0795878 * 2 C 1.5500534 * 0.0000000 2.2151569 * 2.1589144 * 3 H 1.0833443 * 2.2151569 * 0.0000000 1.7459927 * 4 H 1.0795878 * 2.1589144 * 1.7459927 * 0.0000000 5 H 1.0814737 * 2.1761725 * 1.7589648 * 1.7440157 * 6 H 2.1117131 * 1.0817635 * 2.9628439 * 2.2155641 * 7 H 2.2047187 * 1.0803037 * 2.8644402 * 2.9793369 * 8 H 2.2325984 * 1.0796721 * 2.4744684 * 2.7786811 * H H H H 1 C 1.0814737 * 2.1117131 * 2.2047187 * 2.2325984 * 2 C 2.1761725 * 1.0817635 * 1.0803037 * 1.0796721 * 3 H 1.7589648 * 2.9628439 * 2.8644402 * 2.4744684 * 4 H 1.7440157 * 2.2155641 * 2.9793369 * 2.7786811 * 5 H 0.0000000 2.7072136 * 2.3630079 * 3.0552770 6 H 2.7072136 * 0.0000000 1.7425924 * 1.7016686 * 7 H 2.3630079 * 1.7425924 * 0.0000000 1.7867815 * 8 H 3.0552770 1.7016686 * 1.7867815 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08377891E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.09% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.295976810 -78.295976810 0.040562277 0.015889306 0.000000000 1.000000000 2 1 0 -78.299287860 -0.003311049 0.017810290 0.004903388 0.000000000 1.000000000 3 2 0 -78.299646463 -0.000358603 0.000593165 0.000273157 0.000000000 1.000000000 4 3 0 -78.299647173 -0.000000710 0.000235709 0.000071785 0.000000000 1.000000000 5 4 0 -78.299647226 -0.000000053 0.000011207 0.000006568 0.000000000 1.000000000 6 5 0 -78.299647227 -0.000000001 0.000003322 0.000001570 0.000000000 1.000000000 7 6 0 -78.299647227 0.000000000 0.000000415 0.000000203 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2996472268 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 292.26%, TOTAL = 95.24% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.22% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% NSERCH= 3 ENERGY= -78.2996472 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0071567 -0.0048002 -0.0041504 2 C 6.0 0.0078986 0.0106317 0.0239261 3 H 1.0 -0.0011712 -0.0016364 -0.0036852 4 H 1.0 0.0038448 -0.0007115 0.0044470 5 H 1.0 0.0021117 0.0018502 -0.0026564 6 H 1.0 -0.0078069 0.0073980 -0.0001646 7 H 1.0 -0.0015419 -0.0045122 -0.0068813 8 H 1.0 0.0038216 -0.0082197 -0.0108353 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5500534 0.0024247 2 STRETCH 3 1 1.0833443 -0.0021237 3 BEND 3 1 2 113.3406324 0.0045345 4 STRETCH 4 1 1.0795878 -0.0052872 5 BEND 4 1 2 109.0563565 -0.0045860 6 TORSION 4 1 2 3 119.8998222 0.0027660 7 STRETCH 5 1 1.0814737 -0.0036138 8 BEND 5 1 2 110.3056569 -0.0018827 9 TORSION 5 1 2 3 -122.1226575 -0.0019458 10 STRETCH 6 2 1.0817635 -0.0053422 11 BEND 6 2 1 105.3271807 -0.0134430 12 TORSION 6 2 1 3 -139.1263208 0.0130663 13 STRETCH 7 2 1.0803037 -0.0034489 14 BEND 7 2 1 112.6748103 -0.0005799 15 TORSION 7 2 1 3 104.0816161 0.0143597 16 STRETCH 8 2 1.0796721 -0.0050709 17 BEND 8 2 1 115.0300954 0.0132415 18 TORSION 8 2 1 3 -25.4098455 -0.0212185 MAXIMUM GRADIENT = 0.0212185 RMS GRADIENT = 0.0079981 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0105038979 PREDICTED ENERGY CHANGE WAS -0.0091340552 RATIO= 1.150 GDIIS STEP HAS LENGTH = 0.204209 RADIUS OF STEP TAKEN= 0.20421 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00423033 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001250 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.11% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7730368086 -0.0010225549 0.0073505850 C 6.0 0.7745582245 0.0027689317 -0.0034223715 H 1.0 -1.1785734038 0.9506911641 0.3303398636 H 1.0 -1.1586495356 -0.1917297841 -0.9902463342 H 1.0 -1.1590780819 -0.7839266984 0.6522483961 H 1.0 1.1299251461 -0.4662154034 -0.9228279829 H 1.0 1.1818389891 -0.5427699514 0.8464777299 H 1.0 1.1664216469 1.0131569403 0.0372358307 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9246104 1.5476372 2 STRETCH 3 1 2.0480142 1.0837624 3 BEND 3 1 2 1.9542292 111.9690839 4 STRETCH 4 1 2.0529994 1.0864005 5 BEND 4 1 2 1.9272721 110.4245579 6 TORSION 4 1 2 3 2.0824918 119.3179929 7 STRETCH 5 1 2.0509057 1.0852926 8 BEND 5 1 2 1.9407759 111.1982661 9 TORSION 5 1 2 3 -2.1298168 -122.0295165 10 STRETCH 6 2 2.0627801 1.0915762 11 BEND 6 2 1 1.9074765 109.2903538 12 TORSION 6 2 1 3 -2.3685472 -135.7077570 13 STRETCH 7 2 2.0578245 1.0889538 14 BEND 7 2 1 1.9469446 111.5517069 15 TORSION 7 2 1 3 1.8165669 104.0816161 16 STRETCH 8 2 2.0493677 1.0844787 17 BEND 8 2 1 1.9426572 111.3060581 18 TORSION 8 2 1 3 -0.2812405 -16.1138956 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5476372 H 1 1.0837624 2 111.9690839 H 1 1.0864005 2 110.4245579 3 119.3179929 0 H 1 1.0852926 2 111.1982661 3 -122.0295165 0 H 2 1.0915762 1 109.2903538 3 -135.7077570 0 H 2 1.0889538 1 111.5517069 3 104.0816161 0 H 2 1.0844787 1 111.3060581 3 -16.1138956 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5476372 * 1.0837624 * 1.0864005 * 2 C 1.5476372 * 0.0000000 2.1965147 * 2.1792071 * 3 H 1.0837624 * 2.1965147 * 0.0000000 1.7462733 * 4 H 1.0864005 * 2.1792071 * 1.7462733 * 0.0000000 5 H 1.0852926 * 2.1880913 * 1.7643425 * 1.7459915 * 6 H 2.1686172 * 1.0915762 * 2.9844965 * 2.3059622 * 7 H 2.1952594 * 1.0889538 * 2.8404878 * 2.9957755 * 8 H 2.1888244 * 1.0844787 * 2.3640672 * 2.8130815 * H H H H 1 C 1.0852926 * 2.1686172 * 2.1952594 * 2.1888244 * 2 C 2.1880913 * 1.0915762 * 1.0889538 * 1.0844787 * 3 H 1.7643425 * 2.9844965 * 2.8404878 * 2.3640672 * 4 H 1.7459915 * 2.3059622 * 2.9957755 * 2.8130815 * 5 H 0.0000000 2.7966662 * 2.3613078 * 3.0026154 6 H 2.7966662 * 0.0000000 1.7717219 * 1.7639720 * 7 H 2.3613078 * 1.7717219 * 0.0000000 1.7538582 * 8 H 3.0026154 1.7639720 * 1.7538582 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.10% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07686663E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 305.95%, TOTAL = 95.26% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.300598092 -78.300598092 0.023846311 0.012067729 0.000000000 1.000000000 2 1 0 -78.301970086 -0.001371994 0.010908369 0.004079180 0.000000000 1.000000000 3 2 0 -78.302129499 -0.000159413 0.000474505 0.000245750 0.000000000 1.000000000 4 3 0 -78.302129882 -0.000000383 0.000178562 0.000046626 0.000000000 1.000000000 5 4 0 -78.302129906 -0.000000024 0.000005871 0.000003455 0.000000000 1.000000000 6 5 0 -78.302129906 0.000000000 0.000001670 0.000000890 0.000000000 1.000000000 7 6 0 -78.302129906 0.000000000 0.000000204 0.000000134 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3021299061 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.17% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.08% NSERCH= 4 ENERGY= -78.3021299 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002432 0.0027853 0.0041390 2 C 6.0 0.0013355 0.0038364 0.0034804 3 H 1.0 -0.0004002 -0.0005467 -0.0038541 4 H 1.0 -0.0004783 -0.0011909 -0.0000764 5 H 1.0 0.0000896 -0.0010630 -0.0015425 6 H 1.0 -0.0021703 -0.0016802 -0.0066324 7 H 1.0 0.0015371 -0.0010063 0.0027206 8 H 1.0 -0.0001565 -0.0011345 0.0017653 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5476372 0.0005366 2 STRETCH 3 1 1.0837624 -0.0014789 3 BEND 3 1 2 111.9690839 0.0020494 4 STRETCH 4 1 1.0864005 0.0004490 5 BEND 4 1 2 110.4245579 0.0007098 6 TORSION 4 1 2 3 119.3179929 0.0022203 7 STRETCH 5 1 1.0852926 -0.0001816 8 BEND 5 1 2 111.1982661 -0.0000705 9 TORSION 5 1 2 3 -122.0295165 -0.0035686 10 STRETCH 6 2 1.0915762 0.0056017 11 BEND 6 2 1 109.2903538 -0.0086954 12 TORSION 6 2 1 3 -135.7077570 0.0030001 13 STRETCH 7 2 1.0889538 0.0032024 14 BEND 7 2 1 111.5517069 0.0007506 15 TORSION 7 2 1 3 104.0816161 -0.0011932 16 STRETCH 8 2 1.0844787 -0.0010474 17 BEND 8 2 1 111.3060581 0.0004598 18 TORSION 8 2 1 3 -16.1138956 0.0034583 MAXIMUM GRADIENT = 0.0086954 RMS GRADIENT = 0.0030291 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0024826793 PREDICTED ENERGY CHANGE WAS -0.0025145803 RATIO= 0.987 GDIIS STEP HAS LENGTH = 0.044152 RADIUS OF STEP TAKEN= 0.04415 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00026071 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1279.28%, TOTAL = 95.29% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7736148530 -0.0028948659 0.0072531681 C 6.0 0.7725347766 0.0025485475 -0.0046266491 H 1.0 -1.1685205631 0.9532324036 0.3364055128 H 1.0 -1.1602223923 -0.1794775163 -0.9919947377 H 1.0 -1.1599753406 -0.7782636995 0.6610456092 H 1.0 1.1578373752 -0.4621395190 -0.9058068592 H 1.0 1.1795349610 -0.5437185278 0.8391949470 H 1.0 1.1642062451 1.0144904901 0.0298820853 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9219037 1.5462048 2 STRETCH 3 1 2.0514378 1.0855741 3 BEND 3 1 2 1.9422730 111.2840473 4 STRETCH 4 1 2.0520226 1.0858836 5 BEND 4 1 2 1.9278550 110.4579546 6 TORSION 4 1 2 3 2.0721655 118.7263399 7 STRETCH 5 1 2.0509543 1.0853183 8 BEND 5 1 2 1.9424094 111.2918631 9 TORSION 5 1 2 3 -2.1141812 -121.1336617 10 STRETCH 6 2 2.0497378 1.0846745 11 BEND 6 2 1 1.9391571 111.1055198 12 TORSION 6 2 1 3 -2.3776984 -136.2320819 13 STRETCH 7 2 2.0493657 1.0844776 14 BEND 7 2 1 1.9471492 111.5634340 15 TORSION 7 2 1 3 1.8165669 104.0816161 16 STRETCH 8 2 2.0515707 1.0856445 17 BEND 8 2 1 1.9431380 111.3336057 18 TORSION 8 2 1 3 -0.2911467 -16.6814758 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5462048 H 1 1.0855741 2 111.2840473 H 1 1.0858836 2 110.4579546 3 118.7263399 0 H 1 1.0853183 2 111.2918631 3 -121.1336617 0 H 2 1.0846745 1 111.1055198 3 -136.2320819 0 H 2 1.0844776 1 111.5634340 3 104.0816161 0 H 2 1.0856445 1 111.3336057 3 -16.6814758 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5462048 * 1.0855741 * 1.0858836 * 2 C 1.5462048 * 0.0000000 2.1881039 * 2.1779760 * 3 H 1.0855741 * 2.1881039 * 0.0000000 1.7457800 * 4 H 1.0858836 * 2.1779760 * 1.7457800 * 0.0000000 5 H 1.0853183 * 2.1880088 * 1.7616875 * 1.7581488 * 6 H 2.1851984 * 1.0846745 * 2.9930437 * 2.3368199 * 7 H 2.1907559 * 1.0844776 * 2.8296685 * 2.9933913 * 8 H 2.1887749 * 1.0856445 * 2.3535768 * 2.8058440 * H H H H 1 C 1.0853183 * 2.1851984 * 2.1907559 * 2.1887749 * 2 C 2.1880088 * 1.0846745 * 1.0844776 * 1.0856445 * 3 H 1.7616875 * 2.9930437 * 2.8296685 * 2.3535768 * 4 H 1.7581488 * 2.3368199 * 2.9933913 * 2.8058440 * 5 H 0.0000000 2.8155314 * 2.3579773 * 3.0023582 6 H 2.8155314 * 0.0000000 1.7470424 * 1.7481392 * 7 H 2.3579773 * 1.7470424 * 0.0000000 1.7559150 * 8 H 3.0023582 1.7481392 * 1.7559150 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07858483E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.21% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302306046 -78.302306046 0.005284437 0.001912590 0.000000000 1.000000000 2 1 0 -78.302355197 -0.000049151 0.002418659 0.000643057 0.000000000 1.000000000 3 2 0 -78.302360390 -0.000005193 0.000129265 0.000072455 0.000000000 1.000000000 4 3 0 -78.302360425 -0.000000035 0.000026142 0.000012687 0.000000000 1.000000000 5 4 0 -78.302360427 -0.000000002 0.000002837 0.000001350 0.000000000 1.000000000 6 5 0 -78.302360427 0.000000000 0.000000391 0.000000153 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3023604270 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.15% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.12%, TOTAL = 95.27% NSERCH= 5 ENERGY= -78.3023604 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0007786 -0.0014308 0.0036598 2 C 6.0 -0.0014620 -0.0003756 0.0010119 3 H 1.0 -0.0005182 0.0008026 -0.0030078 4 H 1.0 0.0005136 0.0006735 -0.0003967 5 H 1.0 0.0003016 0.0000719 0.0003971 6 H 1.0 0.0006177 0.0014287 0.0007648 7 H 1.0 0.0006073 -0.0009664 -0.0022206 8 H 1.0 0.0007186 -0.0002039 -0.0002084 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5462048 0.0004861 2 STRETCH 3 1 1.0855741 -0.0000165 3 BEND 3 1 2 111.2840473 0.0010970 4 STRETCH 4 1 1.0858836 0.0000727 5 BEND 4 1 2 110.4579546 -0.0011924 6 TORSION 4 1 2 3 118.7263399 -0.0014021 7 STRETCH 5 1 1.0853183 0.0000804 8 BEND 5 1 2 111.2918631 -0.0007221 9 TORSION 5 1 2 3 -121.1336617 0.0006713 10 STRETCH 6 2 1.0846745 -0.0010281 11 BEND 6 2 1 111.1055198 0.0021685 12 TORSION 6 2 1 3 -136.2320819 0.0017436 13 STRETCH 7 2 1.0844776 -0.0010132 14 BEND 7 2 1 111.5634340 0.0021889 15 TORSION 7 2 1 3 104.0816161 0.0038435 16 STRETCH 8 2 1.0856445 0.0000626 17 BEND 8 2 1 111.3336057 0.0015344 18 TORSION 8 2 1 3 -16.6814758 -0.0003727 MAXIMUM GRADIENT = 0.0021889 RMS GRADIENT = 0.0011286 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002305209 PREDICTED ENERGY CHANGE WAS -0.0002745797 RATIO= 0.840 GDIIS STEP HAS LENGTH = 0.018077 RADIUS OF STEP TAKEN= 0.01808 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002778 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000012 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.25% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7725670066 -0.0032216705 0.0069544337 C 6.0 0.7727990985 0.0036382642 -0.0044144621 H 1.0 -1.1632940070 0.9536285006 0.3397951555 H 1.0 -1.1628604573 -0.1803257089 -0.9904463052 H 1.0 -1.1609906665 -0.7803304316 0.6571448410 H 1.0 1.1517533312 -0.4683016675 -0.9050847183 H 1.0 1.1727688596 -0.5469967740 0.8407965560 H 1.0 1.1598594616 1.0173658490 0.0275515325 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9204265 1.5454231 2 STRETCH 3 1 2.0519091 1.0858236 3 BEND 3 1 2 1.9371077 110.9880985 4 STRETCH 4 1 2.0514655 1.0855888 5 BEND 4 1 2 1.9320790 110.6999707 6 TORSION 4 1 2 3 2.0759005 118.9403350 7 STRETCH 5 1 2.0506084 1.0851353 8 BEND 5 1 2 1.9449910 111.4397745 9 TORSION 5 1 2 3 -2.1144430 -121.1486595 10 STRETCH 6 2 2.0506276 1.0851454 11 BEND 6 2 1 1.9319805 110.6943298 12 TORSION 6 2 1 3 -2.3877340 -136.8070822 13 STRETCH 7 2 2.0506414 1.0851527 14 BEND 7 2 1 1.9396945 111.1363093 15 TORSION 7 2 1 3 1.8165669 104.0816161 16 STRETCH 8 2 2.0514465 1.0855787 17 BEND 8 2 1 1.9395603 111.1286197 18 TORSION 8 2 1 3 -0.2971235 -17.0239219 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5454231 H 1 1.0858236 2 110.9880985 H 1 1.0855888 2 110.6999707 3 118.9403350 0 H 1 1.0851353 2 111.4397745 3 -121.1486595 0 H 2 1.0851454 1 110.6943298 3 -136.8070822 0 H 2 1.0851527 1 111.1363093 3 104.0816161 0 H 2 1.0855787 1 111.1286197 3 -17.0239219 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5454231 * 1.0858236 * 1.0855888 * 2 C 1.5454231 * 0.0000000 2.1838998 * 2.1801100 * 3 H 1.0858236 * 2.1838998 * 0.0000000 1.7479687 * 4 H 1.0855888 * 2.1801100 * 1.7479687 * 0.0000000 5 H 1.0851353 * 2.1890204 * 1.7627620 * 1.7534440 * 6 H 2.1797072 * 1.0851454 * 2.9884872 * 2.3340209 * 7 H 2.1852496 * 1.0851527 * 2.8213593 * 2.9904953 * 8 H 2.1854737 * 1.0855787 * 2.3449095 * 2.8046056 * H H H H 1 C 1.0851353 * 2.1797072 * 2.1852496 * 2.1854737 * 2 C 2.1890204 * 1.0851454 * 1.0851527 * 1.0855787 * 3 H 1.7627620 * 2.9884872 * 2.8213593 * 2.3449095 * 4 H 1.7534440 * 2.3340209 * 2.9904953 * 2.8046056 * 5 H 0.0000000 2.8083283 * 2.3525744 * 3.0024065 6 H 2.8083283 * 0.0000000 1.7477803 * 1.7541619 * 7 H 2.3525744 * 1.7477803 * 0.0000000 1.7631689 * 8 H 3.0024065 1.7541619 * 1.7631689 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07914882E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302383722 -78.302383722 0.001431231 0.000573308 0.000000000 1.000000000 2 1 0 -78.302389092 -0.000005370 0.000527993 0.000182521 0.000000000 1.000000000 3 2 0 -78.302389551 -0.000000459 0.000023147 0.000018515 0.000000000 1.000000000 4 3 0 -78.302389553 -0.000000002 0.000008839 0.000003439 0.000000000 1.000000000 5 4 0 -78.302389554 0.000000000 0.000000985 0.000000466 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3023895537 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.11% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 839.93%, TOTAL = 95.31% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.22% NSERCH= 6 ENERGY= -78.3023896 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0004584 -0.0019736 0.0031256 2 C 6.0 0.0002706 0.0023591 0.0014476 3 H 1.0 0.0002277 0.0013271 -0.0026849 4 H 1.0 0.0001359 -0.0001121 0.0001879 5 H 1.0 -0.0000599 -0.0000861 -0.0003438 6 H 1.0 -0.0003781 0.0003627 0.0003458 7 H 1.0 -0.0003160 -0.0023404 -0.0017931 8 H 1.0 -0.0003386 0.0004633 -0.0002852 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5454231 -0.0007562 2 STRETCH 3 1 1.0858236 0.0002645 3 BEND 3 1 2 110.9880985 -0.0007650 4 STRETCH 4 1 1.0855888 -0.0002032 5 BEND 4 1 2 110.6999707 -0.0001364 6 TORSION 4 1 2 3 118.9403350 0.0002755 7 STRETCH 5 1 1.0851353 -0.0001229 8 BEND 5 1 2 111.4397745 0.0002262 9 TORSION 5 1 2 3 -121.1486595 -0.0006093 10 STRETCH 6 2 1.0851454 -0.0005768 11 BEND 6 2 1 110.6943298 -0.0003841 12 TORSION 6 2 1 3 -136.8070822 0.0003111 13 STRETCH 7 2 1.0851527 -0.0003254 14 BEND 7 2 1 111.1363093 -0.0004305 15 TORSION 7 2 1 3 104.0816161 0.0056230 16 STRETCH 8 2 1.0855787 0.0003035 17 BEND 8 2 1 111.1286197 -0.0009761 18 TORSION 8 2 1 3 -17.0239219 -0.0005807 MAXIMUM GRADIENT = 0.0009761 RMS GRADIENT = 0.0004744 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000291267 PREDICTED ENERGY CHANGE WAS -0.0000363859 RATIO= 0.800 GDIIS STEP HAS LENGTH = 0.005388 RADIUS OF STEP TAKEN= 0.00539 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000298 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.20% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7730277208 -0.0032009766 0.0068917717 C 6.0 0.7731763730 0.0038383854 -0.0045319783 H 1.0 -1.1662206763 0.9523445129 0.3394756078 H 1.0 -1.1642459008 -0.1800098086 -0.9904592536 H 1.0 -1.1608991511 -0.7797417867 0.6583446489 H 1.0 1.1530609620 -0.4690395951 -0.9054038451 H 1.0 1.1735967799 -0.5471734389 0.8410660730 H 1.0 1.1629380102 1.0160306767 0.0288791818 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9220123 1.5462623 2 STRETCH 3 1 2.0512713 1.0854860 3 BEND 3 1 2 1.9395681 111.1290634 4 STRETCH 4 1 2.0519172 1.0858278 5 BEND 4 1 2 1.9328939 110.7466648 6 TORSION 4 1 2 3 2.0757062 118.9292048 7 STRETCH 5 1 2.0508977 1.0852883 8 BEND 5 1 2 1.9445031 111.4118194 9 TORSION 5 1 2 3 -2.1129697 -121.0642482 10 STRETCH 6 2 2.0523296 1.0860460 11 BEND 6 2 1 1.9325551 110.7272519 12 TORSION 6 2 1 3 -2.3886418 -136.8590937 13 STRETCH 7 2 2.0518863 1.0858115 14 BEND 7 2 1 1.9398121 111.1430436 15 TORSION 7 2 1 3 1.8165669 104.0816161 16 STRETCH 8 2 2.0506478 1.0851561 17 BEND 8 2 1 1.9424761 111.2956848 18 TORSION 8 2 1 3 -0.2957422 -16.9447805 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5462623 H 1 1.0854860 2 111.1290634 H 1 1.0858278 2 110.7466648 3 118.9292048 0 H 1 1.0852883 2 111.4118194 3 -121.0642482 0 H 2 1.0860460 1 110.7272519 3 -136.8590937 0 H 2 1.0858115 1 111.1430436 3 104.0816161 0 H 2 1.0851561 1 111.2956848 3 -16.9447805 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5462623 * 1.0854860 * 1.0858278 * 2 C 1.5462623 * 0.0000000 2.1861532 * 2.1816182 * 3 H 1.0854860 * 2.1861532 * 0.0000000 1.7466989 * 4 H 1.0858278 * 2.1816182 * 1.7466989 * 0.0000000 5 H 1.0852883 * 2.1895322 * 1.7612009 * 1.7544925 * 6 H 2.1815377 * 1.0860460 * 2.9915088 * 2.3368106 * 7 H 2.1865726 * 1.0858115 * 2.8239853 * 2.9924576 * 8 H 2.1879854 * 1.0851561 * 2.3506395 * 2.8080863 * H H H H 1 C 1.0852883 * 2.1815377 * 2.1865726 * 2.1879854 * 2 C 2.1895322 * 1.0860460 * 1.0858115 * 1.0851561 * 3 H 1.7612009 * 2.9915088 * 2.8239853 * 2.3506395 * 4 H 1.7544925 * 2.3368106 * 2.9924576 * 2.8080863 * 5 H 0.0000000 2.8100279 * 2.3531567 * 3.0035387 6 H 2.8100279 * 0.0000000 1.7483374 * 1.7545415 * 7 H 2.3531567 * 1.7483374 * 0.0000000 1.7616379 * 8 H 3.0035387 1.7545415 * 1.7616379 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07839197E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.12% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302393546 -78.302393546 0.000518639 0.000280184 0.000000000 1.000000000 2 1 0 -78.302394201 -0.000000655 0.000243453 0.000095023 0.000000000 1.000000000 3 2 0 -78.302394271 -0.000000070 0.000018981 0.000008702 0.000000000 1.000000000 4 3 0 -78.302394272 0.000000000 0.000003796 0.000001230 0.000000000 1.000000000 5 4 0 -78.302394272 0.000000000 0.000000354 0.000000263 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3023942718 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 372.83%, TOTAL = 95.29% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.27% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.18% NSERCH= 7 ENERGY= -78.3023943 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001786 -0.0017893 0.0031809 2 C 6.0 0.0000845 0.0034330 0.0013773 3 H 1.0 -0.0000879 0.0008200 -0.0028123 4 H 1.0 -0.0000864 0.0001146 0.0000030 5 H 1.0 -0.0001550 0.0000142 -0.0000673 6 H 1.0 0.0000485 -0.0000473 -0.0002322 7 H 1.0 0.0001003 -0.0024423 -0.0013607 8 H 1.0 -0.0000826 -0.0001030 -0.0000887 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5462623 0.0001567 2 STRETCH 3 1 1.0854860 -0.0001079 3 BEND 3 1 2 111.1290634 0.0002249 4 STRETCH 4 1 1.0858278 0.0000098 5 BEND 4 1 2 110.7466648 0.0001809 6 TORSION 4 1 2 3 118.9292048 -0.0002166 7 STRETCH 5 1 1.0852883 0.0000048 8 BEND 5 1 2 111.4118194 0.0003362 9 TORSION 5 1 2 3 -121.0642482 -0.0000820 10 STRETCH 6 2 1.0860460 0.0002302 11 BEND 6 2 1 110.7272519 -0.0000689 12 TORSION 6 2 1 3 -136.8590937 0.0001273 13 STRETCH 7 2 1.0858115 0.0002167 14 BEND 7 2 1 111.1430436 0.0000463 15 TORSION 7 2 1 3 104.0816161 0.0053375 16 STRETCH 8 2 1.0851561 -0.0001285 17 BEND 8 2 1 111.2956848 -0.0000788 18 TORSION 8 2 1 3 -16.9447805 -0.0001636 MAXIMUM GRADIENT = 0.0003362 RMS GRADIENT = 0.0001597 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000047182 PREDICTED ENERGY CHANGE WAS -0.0000050499 RATIO= 0.934 GDIIS STEP HAS LENGTH = 0.002285 RADIUS OF STEP TAKEN= 0.00228 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000060 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.17% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7730812583 -0.0031716743 0.0068503583 C 6.0 0.7730235083 0.0038465912 -0.0046256121 H 1.0 -1.1656118620 0.9527008884 0.3395963014 H 1.0 -1.1637952400 -0.1807041390 -0.9905846566 H 1.0 -1.1596302418 -0.7798230187 0.6589683860 H 1.0 1.1532557789 -0.4688773009 -0.9052079126 H 1.0 1.1730127921 -0.5471961615 0.8409227792 H 1.0 1.1634563932 1.0158636899 0.0298154990 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9218252 1.5461633 2 STRETCH 3 1 2.0514563 1.0855839 3 BEND 3 1 2 1.9389027 111.0909409 4 STRETCH 4 1 2.0519431 1.0858415 5 BEND 4 1 2 1.9323593 110.7160316 6 TORSION 4 1 2 3 2.0764403 118.9712638 7 STRETCH 5 1 2.0509104 1.0852951 8 BEND 5 1 2 1.9432093 111.3376913 9 TORSION 5 1 2 3 -2.1125045 -121.0375925 10 STRETCH 6 2 2.0519789 1.0858605 11 BEND 6 2 1 1.9329973 110.7525849 12 TORSION 6 2 1 3 -2.3886859 -136.8616224 13 STRETCH 7 2 2.0515426 1.0856296 14 BEND 7 2 1 1.9394299 111.1211494 15 TORSION 7 2 1 3 1.8165669 104.0816161 16 STRETCH 8 2 2.0508558 1.0852662 17 BEND 8 2 1 1.9430776 111.3301436 18 TORSION 8 2 1 3 -0.2947406 -16.8873909 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5461633 H 1 1.0855839 2 111.0909409 H 1 1.0858415 2 110.7160316 3 118.9712638 0 H 1 1.0852951 2 111.3376913 3 -121.0375925 0 H 2 1.0858605 1 110.7525849 3 -136.8616224 0 H 2 1.0856296 1 111.1211494 3 104.0816161 0 H 2 1.0852662 1 111.3301436 3 -16.8873909 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5461633 * 1.0855839 * 1.0858415 * 2 C 1.5461633 * 0.0000000 2.1856624 * 2.1811559 * 3 H 1.0855839 * 2.1856624 * 0.0000000 1.7475673 * 4 H 1.0858415 * 2.1811559 * 1.7475673 * 0.0000000 5 H 1.0852951 * 2.1885259 * 1.7617246 * 1.7549889 * 6 H 2.1816293 * 1.0858605 * 2.9912488 * 2.3364628 * 7 H 2.1860744 * 1.0856296 * 2.8231515 * 2.9915561 * 8 H 2.1884100 * 1.0852662 * 2.3504282 * 2.8087526 * H H H H 1 C 1.0852951 * 2.1816293 * 2.1860744 * 2.1884100 * 2 C 2.1885259 * 1.0858605 * 1.0856296 * 1.0852662 * 3 H 1.7617246 * 2.9912488 * 2.8231515 * 2.3504282 * 4 H 1.7549889 * 2.3364628 * 2.9915561 * 2.8087526 * 5 H 0.0000000 2.8094086 * 2.3512648 * 3.0028413 6 H 2.8094086 * 0.0000000 1.7479979 * 1.7546591 * 7 H 2.3512648 * 1.7479979 * 0.0000000 1.7610061 * 8 H 3.0028413 1.7546591 * 1.7610061 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07851098E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 290.06%, TOTAL = 95.31% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302394723 -78.302394723 0.000232532 0.000093699 0.000000000 1.000000000 2 1 0 -78.302394892 -0.000000169 0.000101701 0.000031481 0.000000000 1.000000000 3 2 0 -78.302394909 -0.000000017 0.000005164 0.000003976 0.000000000 1.000000000 4 3 0 -78.302394909 0.000000000 0.000001810 0.000000619 0.000000000 1.000000000 5 4 0 -78.302394909 0.000000000 0.000000089 0.000000062 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3023949091 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.15% NSERCH= 8 ENERGY= -78.3023949 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000805 -0.0018135 0.0031181 2 C 6.0 -0.0000810 0.0031957 0.0012053 3 H 1.0 0.0000227 0.0009570 -0.0027112 4 H 1.0 0.0000472 0.0000561 -0.0000781 5 H 1.0 0.0000201 -0.0000480 -0.0000068 6 H 1.0 0.0000149 -0.0000085 -0.0000769 7 H 1.0 0.0000343 -0.0022995 -0.0014648 8 H 1.0 0.0000223 -0.0000392 0.0000144 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5461633 -0.0000033 2 STRETCH 3 1 1.0855839 0.0000034 3 BEND 3 1 2 111.0909409 -0.0001065 4 STRETCH 4 1 1.0858415 0.0000456 5 BEND 4 1 2 110.7160316 -0.0001408 6 TORSION 4 1 2 3 118.9712638 -0.0001314 7 STRETCH 5 1 1.0852951 0.0000231 8 BEND 5 1 2 111.3376913 -0.0000623 9 TORSION 5 1 2 3 -121.0375925 -0.0000688 10 STRETCH 6 2 1.0858605 0.0000727 11 BEND 6 2 1 110.7525849 -0.0000228 12 TORSION 6 2 1 3 -136.8616224 0.0000543 13 STRETCH 7 2 1.0856296 0.0000390 14 BEND 7 2 1 111.1211494 0.0000454 15 TORSION 7 2 1 3 104.0816161 0.0052173 16 STRETCH 8 2 1.0852662 -0.0000281 17 BEND 8 2 1 111.3301436 0.0000710 18 TORSION 8 2 1 3 -16.8873909 0.0000306 MAXIMUM GRADIENT = 0.0001408 RMS GRADIENT = 0.0000662 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006373 PREDICTED ENERGY CHANGE WAS -0.0000006631 RATIO= 0.961 GDIIS STEP HAS LENGTH = 0.001168 RADIUS OF STEP TAKEN= 0.00117 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000012 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.14% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7730389909 -0.0031432237 0.0067993344 C 6.0 0.7730501391 0.0038560412 -0.0046393064 H 1.0 -1.1658529032 0.9525543899 0.3397527782 H 1.0 -1.1642513582 -0.1810155721 -0.9903051119 H 1.0 -1.1595823990 -0.7796409931 0.6590414790 H 1.0 1.1533676520 -0.4688970507 -0.9050006894 H 1.0 1.1727146349 -0.5474167047 0.8407858411 H 1.0 1.1634716338 1.0159286128 0.0300066889 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9217949 1.5461473 2 STRETCH 3 1 2.0514791 1.0855960 3 BEND 3 1 2 1.9391841 111.1070674 4 STRETCH 4 1 2.0518136 1.0857730 5 BEND 4 1 2 1.9328994 110.7469806 6 TORSION 4 1 2 3 2.0770875 119.0083486 7 STRETCH 5 1 2.0508399 1.0852578 8 BEND 5 1 2 1.9431926 111.3367337 9 TORSION 5 1 2 3 -2.1120508 -121.0115950 10 STRETCH 6 2 2.0517131 1.0857198 11 BEND 6 2 1 1.9331130 110.7592165 12 TORSION 6 2 1 3 -2.3890632 -136.8832384 13 STRETCH 7 2 2.0513558 1.0855308 14 BEND 7 2 1 1.9391711 111.1063198 15 TORSION 7 2 1 3 1.8165669 104.0816161 16 STRETCH 8 2 2.0509581 1.0853203 17 BEND 8 2 1 1.9430342 111.3276601 18 TORSION 8 2 1 3 -0.2948076 -16.8912340 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5461473 H 1 1.0855960 2 111.1070674 H 1 1.0857730 2 110.7469806 3 119.0083486 0 H 1 1.0852578 2 111.3367337 3 -121.0115950 0 H 2 1.0857198 1 110.7592165 3 -136.8832384 0 H 2 1.0855308 1 111.1063198 3 104.0816161 0 H 2 1.0853203 1 111.3276601 3 -16.8912340 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5461473 * 1.0855960 * 1.0857730 * 2 C 1.5461473 * 0.0000000 2.1858590 * 2.1814792 * 3 H 1.0855960 * 2.1858590 * 0.0000000 1.7475804 * 4 H 1.0857730 * 2.1814792 * 1.7475804 * 0.0000000 5 H 1.0852578 * 2.1884717 * 1.7613874 * 1.7546277 * 6 H 2.1815931 * 1.0857198 * 2.9914410 * 2.3369875 * 7 H 2.1858006 * 1.0855308 * 2.8230915 * 2.9914134 * 8 H 2.1884057 * 1.0853203 * 2.3506832 * 2.8092714 * H H H H 1 C 1.0852578 * 2.1815931 * 2.1858006 * 2.1884057 * 2 C 2.1884717 * 1.0857198 * 1.0855308 * 1.0853203 * 3 H 1.7613874 * 2.9914410 * 2.8230915 * 2.3506832 * 4 H 1.7546277 * 2.3369875 * 2.9914134 * 2.8092714 * 5 H 0.0000000 2.8093643 * 2.3508655 * 3.0027213 6 H 2.8093643 * 0.0000000 1.7476585 * 1.7547217 * 7 H 2.3508655 * 1.7476585 * 0.0000000 1.7611067 * 8 H 3.0027213 1.7547217 * 1.7611067 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.12% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07855903E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 299.93%, TOTAL = 95.28% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302395036 -78.302395036 0.000099097 0.000039943 0.000000000 1.000000000 2 1 0 -78.302395066 -0.000000030 0.000045937 0.000013772 0.000000000 1.000000000 3 2 0 -78.302395069 -0.000000003 0.000002360 0.000000949 0.000000000 1.000000000 4 3 0 -78.302395069 0.000000000 0.000000891 0.000000273 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3023950689 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.21% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 254.09%, TOTAL = 95.35% NSERCH= 9 ENERGY= -78.3023951 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000203 -0.0017933 0.0030057 2 C 6.0 0.0000136 0.0030887 0.0011679 3 H 1.0 -0.0000259 0.0009323 -0.0026649 4 H 1.0 0.0000062 0.0000265 0.0000122 5 H 1.0 -0.0000027 -0.0000004 -0.0000412 6 H 1.0 -0.0000151 0.0000133 0.0000544 7 H 1.0 -0.0000167 -0.0022896 -0.0015509 8 H 1.0 0.0000203 0.0000225 0.0000169 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5461473 0.0000082 2 STRETCH 3 1 1.0855960 0.0000128 3 BEND 3 1 2 111.1070674 -0.0000058 4 STRETCH 4 1 1.0857730 -0.0000178 5 BEND 4 1 2 110.7469806 0.0000001 6 TORSION 4 1 2 3 119.0083486 -0.0000460 7 STRETCH 5 1 1.0852578 -0.0000236 8 BEND 5 1 2 111.3367337 0.0000241 9 TORSION 5 1 2 3 -121.0115950 -0.0000609 10 STRETCH 6 2 1.0857198 -0.0000562 11 BEND 6 2 1 110.7592165 0.0000098 12 TORSION 6 2 1 3 -136.8832384 -0.0000260 13 STRETCH 7 2 1.0855308 -0.0000513 14 BEND 7 2 1 111.1063198 0.0000062 15 TORSION 7 2 1 3 104.0816161 0.0052915 16 STRETCH 8 2 1.0853203 0.0000288 17 BEND 8 2 1 111.3276601 0.0000216 18 TORSION 8 2 1 3 -16.8912340 0.0000310 MAXIMUM GRADIENT = 0.0000609 RMS GRADIENT = 0.0000302 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7730389909 -0.0031432237 0.0067993344 C 6.0 0.7730501391 0.0038560412 -0.0046393064 H 1.0 -1.1658529032 0.9525543899 0.3397527782 H 1.0 -1.1642513582 -0.1810155721 -0.9903051119 H 1.0 -1.1595823990 -0.7796409931 0.6590414790 H 1.0 1.1533676520 -0.4688970507 -0.9050006894 H 1.0 1.1727146349 -0.5474167047 0.8407858411 H 1.0 1.1634716338 1.0159286128 0.0300066889 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9217949 1.5461473 2 STRETCH 3 1 2.0514791 1.0855960 3 BEND 3 1 2 1.9391841 111.1070674 4 STRETCH 4 1 2.0518136 1.0857730 5 BEND 4 1 2 1.9328994 110.7469806 6 TORSION 4 1 2 3 2.0770875 119.0083486 7 STRETCH 5 1 2.0508399 1.0852578 8 BEND 5 1 2 1.9431926 111.3367337 9 TORSION 5 1 2 3 -2.1120508 -121.0115950 10 STRETCH 6 2 2.0517131 1.0857198 11 BEND 6 2 1 1.9331130 110.7592165 12 TORSION 6 2 1 3 -2.3890632 -136.8832384 13 STRETCH 7 2 2.0513558 1.0855308 14 BEND 7 2 1 1.9391711 111.1063198 15 TORSION 7 2 1 3 1.8165669 104.0816161 16 STRETCH 8 2 2.0509581 1.0853203 17 BEND 8 2 1 1.9430342 111.3276601 18 TORSION 8 2 1 3 -0.2948076 -16.8912340 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5461473 H 1 1.0855960 2 111.1070674 H 1 1.0857730 2 110.7469806 3 119.0083486 0 H 1 1.0852578 2 111.3367337 3 -121.0115950 0 H 2 1.0857198 1 110.7592165 3 -136.8832384 0 H 2 1.0855308 1 111.1063198 3 104.0816161 0 H 2 1.0853203 1 111.3276601 3 -16.8912340 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5461473 * 1.0855960 * 1.0857730 * 2 C 1.5461473 * 0.0000000 2.1858590 * 2.1814792 * 3 H 1.0855960 * 2.1858590 * 0.0000000 1.7475804 * 4 H 1.0857730 * 2.1814792 * 1.7475804 * 0.0000000 5 H 1.0852578 * 2.1884717 * 1.7613874 * 1.7546277 * 6 H 2.1815931 * 1.0857198 * 2.9914410 * 2.3369875 * 7 H 2.1858006 * 1.0855308 * 2.8230915 * 2.9914134 * 8 H 2.1884057 * 1.0853203 * 2.3506832 * 2.8092714 * H H H H 1 C 1.0852578 * 2.1815931 * 2.1858006 * 2.1884057 * 2 C 2.1884717 * 1.0857198 * 1.0855308 * 1.0853203 * 3 H 1.7613874 * 2.9914410 * 2.8230915 * 2.3506832 * 4 H 1.7546277 * 2.3369875 * 2.9914134 * 2.8092714 * 5 H 0.0000000 2.8093643 * 2.3508655 * 3.0027213 6 H 2.8093643 * 0.0000000 1.7476585 * 1.7547217 * 7 H 2.3508655 * 1.7476585 * 0.0000000 1.7611067 * 8 H 3.0027213 1.7547217 * 1.7611067 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1687089480 ELECTRONIC ENERGY = -120.4711040169 TOTAL ENERGY = -78.3023950689 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0344 -11.0341 -0.9783 -0.8135 -0.5720 A A A A A 1 C 1 S -0.703443 -0.699387 0.165321 0.145605 0.000431 2 C 1 S -0.030730 -0.022655 -0.455047 -0.436898 -0.001458 3 C 1 X -0.002522 0.003363 -0.055660 0.148032 -0.001571 4 C 1 Y -0.000028 -0.000001 -0.000446 0.000003 0.377497 5 C 1 Z 0.000073 0.000027 0.001498 0.000294 -0.129769 6 C 2 S 0.698660 -0.704165 0.165329 -0.145597 -0.000428 7 C 2 S 0.030575 -0.022864 -0.455064 0.436872 0.001453 8 C 2 X -0.002545 -0.003345 0.055663 0.148035 -0.001670 9 C 2 Y -0.000057 0.000029 0.001066 -0.000704 0.377344 10 C 2 Z -0.000012 0.000055 0.000301 -0.001730 -0.129651 11 H 3 S 0.005060 0.004881 -0.112382 -0.168974 0.245784 12 H 4 S 0.005067 0.004885 -0.112698 -0.168686 0.046639 13 H 5 S 0.005058 0.004875 -0.112383 -0.168819 -0.292466 14 H 6 S -0.005034 0.004919 -0.112707 0.168690 -0.046206 15 H 7 S -0.005027 0.004916 -0.112399 0.168994 -0.245921 16 H 8 S -0.005025 0.004909 -0.112379 0.168786 0.292148 6 7 8 9 10 -0.5696 -0.4711 -0.4606 -0.4572 0.6352 A A A A A 1 C 1 S -0.000631 -0.022490 -0.000872 -0.000274 0.001722 2 C 1 S 0.002353 0.095577 0.003627 0.000927 -0.011067 3 C 1 X 0.000748 0.539688 0.014785 0.001047 0.003368 4 C 1 Y 0.127504 0.011046 -0.388027 0.131478 -0.198362 5 C 1 Z 0.378944 -0.004966 0.128007 0.388471 -0.687694 6 C 2 S -0.000612 -0.022494 -0.000876 0.000224 0.001510 7 C 2 S 0.002288 0.095593 0.003658 -0.000722 -0.009827 8 C 2 X 0.003618 -0.539660 -0.014861 -0.004187 -0.012327 9 C 2 Y 0.132468 -0.009753 0.384943 -0.135182 -0.271154 10 C 2 Z 0.377460 0.009020 -0.137642 -0.386905 -0.661589 11 H 3 S 0.194158 -0.136725 -0.307922 0.243187 0.428556 12 H 4 S -0.311519 -0.141407 -0.060009 -0.385591 -0.698681 13 H 5 S 0.117483 -0.152522 0.357217 0.140997 0.285265 14 H 6 S -0.311773 -0.141952 -0.059356 0.385292 -0.698956 15 H 7 S 0.193959 -0.136343 -0.308427 -0.242759 0.422983 16 H 8 S 0.117951 -0.152345 0.357151 -0.141755 0.290699 11 12 13 14 15 0.6395 0.6804 0.7362 0.7877 0.8056 A A A A A 1 C 1 S 0.004255 -0.104626 -0.149431 0.172581 -0.023073 2 C 1 S -0.024969 0.602052 0.968425 -1.103666 0.147670 3 C 1 X -0.024661 0.967795 -0.444381 0.251133 -0.020615 4 C 1 Y 0.692412 0.024254 -0.013733 -0.036735 -0.234080 5 C 1 Z -0.191719 0.000152 -0.005493 -0.097240 -0.812030 6 C 2 S -0.004322 0.104641 -0.149312 -0.172684 0.023010 7 C 2 S 0.025340 -0.602150 0.967693 1.104357 -0.147277 8 C 2 X -0.025075 0.967588 0.444188 0.252570 -0.011217 9 C 2 Y 0.662410 0.015430 0.005422 0.030983 0.316379 10 C 2 Z -0.279423 -0.026233 -0.017563 0.096820 0.784476 11 H 3 S -0.568951 0.020198 -0.509333 0.599374 0.329261 12 H 4 S -0.072308 0.045078 -0.526860 0.457196 -0.760576 13 H 5 S 0.651928 0.052069 -0.527991 0.574996 0.224980 14 H 6 S 0.065790 -0.046143 -0.527003 -0.457124 0.761119 15 H 7 S 0.572824 -0.019321 -0.509125 -0.599304 -0.328000 16 H 8 S -0.649973 -0.051729 -0.527057 -0.576245 -0.227500 16 0.8116 A 1 C 1 S -0.001909 2 C 1 S 0.012394 3 C 1 X -0.009388 4 C 1 Y 0.820002 5 C 1 Z -0.247247 6 C 2 S -0.002019 7 C 2 S 0.013160 8 C 2 X 0.010358 9 C 2 Y -0.797673 10 C 2 Z 0.310415 11 H 3 S -0.576844 12 H 4 S -0.077026 13 H 5 S 0.632674 14 H 6 S -0.075096 15 H 7 S -0.578304 16 H 8 S 0.630804 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1606159422 TWO ELECTRON ENERGY = 67.6895119252 NUCLEAR REPULSION ENERGY = 42.1687089480 ------------------ TOTAL ENERGY = -78.3023950689 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6895119252 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8371858600 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1687089480 ------------------ TOTAL POTENTIAL ENERGY = -155.9789649867 TOTAL KINETIC ENERGY = 77.6765699178 VIRIAL RATIO (V/T) = 2.0080568072 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.008221 0.994758 0.718986 0.577613 0.556717 2 0.994560 1.008419 0.719031 0.577575 0.556234 3 -0.000467 -0.000526 0.093479 0.141097 0.181391 4 -0.000467 -0.000527 0.094160 0.140633 0.006446 5 -0.000467 -0.000526 0.093335 0.140685 0.255926 6 -0.000460 -0.000534 0.094167 0.140632 0.006326 7 -0.000460 -0.000533 0.093506 0.141129 0.181580 8 -0.000460 -0.000532 0.093335 0.140636 0.255379 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.556999 0.836678 0.462914 0.463923 2 0.557588 0.836678 0.463428 0.463312 3 0.111877 0.049485 0.225109 0.139646 4 0.289281 0.052817 0.008705 0.350385 5 0.041267 0.061025 0.302795 0.046622 6 0.289740 0.053206 0.008518 0.349813 7 0.111647 0.049219 0.225836 0.139163 8 0.041601 0.060892 0.302695 0.047135 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18234 1.01206 3 C 1 X 0.96213 0.99791 4 C 1 Y 1.01968 1.04477 5 C 1 Z 1.02065 1.04595 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18233 1.01205 8 C 2 X 0.96214 0.99792 9 C 2 Y 1.01941 1.04447 10 C 2 Z 1.02092 1.04626 11 H 3 S 0.94109 0.97135 12 H 4 S 0.94143 0.97164 13 H 5 S 0.94066 0.97101 14 H 6 S 0.94141 0.97163 15 H 7 S 0.94109 0.97135 16 H 8 S 0.94068 0.97102 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7223109 2 0.3591770 4.7223161 3 0.3851495 -0.0201134 0.6239764 4 0.3849180 -0.0202977 -0.0226890 0.6254037 5 0.3856496 -0.0199856 -0.0218504 -0.0222763 0.6225295 6 -0.0202928 0.3849448 0.0016235 -0.0061084 0.0008584 7 -0.0201150 0.3851540 0.0008360 0.0016239 -0.0058376 8 -0.0199879 0.3856299 -0.0058405 0.0008584 0.0015753 6 7 8 6 0.6253391 7 -0.0226838 0.6239750 8 -0.0222709 -0.0218646 0.6225802 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176809 -0.176809 6.085993 -0.085993 2 C 6.176825 -0.176825 6.086005 -0.086005 3 H 0.941092 0.058908 0.971349 0.028651 4 H 0.941433 0.058567 0.971643 0.028357 5 H 0.940663 0.059337 0.971012 0.028988 6 H 0.941410 0.058590 0.971627 0.028373 7 H 0.941088 0.058912 0.971349 0.028651 8 H 0.940680 0.059320 0.971022 0.028978 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.546 1.005 1 3 1.086 0.985 1 4 1.086 0.985 1 5 1.085 0.985 2 6 1.086 0.985 2 7 1.086 0.985 2 8 1.085 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.996 0.996 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000030 -0.001844 -0.005510 0.005810 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3023950689 2.025470942E-05-1.793344485E-03 3.005671827E-03 1.361326030E-05 3.088706575E-03 1.167928694E-03-2.593052411E-05 9.323038421E-04-2.664894082E-03 6.236010764E-06 2.652417336E-05 1.216488803E-05-2.665442223E-06-3.791188330E-07-4.124968923E-05 -1.509242040E-05 1.329754864E-05 5.438153754E-05-1.674860456E-05-2.289614432E-03 -1.550942122E-03 2.033301093E-05 2.250589613E-05 1.693894682E-05 -3.004681145E-05-1.843735555E-03-5.510043577E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.30% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 44.07487 COORD 2= 0.00000 HAS ENERGY VALUE -78.3023950689 C -0.7730389909 -0.0031432237 0.0067993344 C 0.7730501391 0.0038560412 -0.0046393064 H -1.1658529032 0.9525543899 0.3397527782 H -1.1642513582 -0.1810155721 -0.9903051119 H -1.1595823990 -0.7796409931 0.6590414790 H 1.1533676520 -0.4688970507 -0.9050006894 H 1.1727146349 -0.5474167047 0.8407858411 H 1.1634716338 1.0159286128 0.0300066889 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.09390159 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00533476 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00006413 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.8699953 107.1428400 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7663268244 -0.0008630775 -0.0009683872 C 6.0 0.7642059509 0.0506514809 0.0261185163 H 1.0 -1.2044899290 0.8551045611 0.5622286308 H 1.0 -1.1487939557 0.0452418063 -1.0466805968 H 1.0 -1.1423217204 -0.9430583863 0.4602192622 H 1.0 1.2023707531 -0.8055712192 -0.5366893370 H 1.0 1.1782868829 -0.7373854823 0.6965329544 H 1.0 1.1402008469 0.9928467896 -0.4350691331 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.8699953 107.1428400 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 107.1428400 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.27% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04769129E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9098 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.20% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.176113180 -78.176113180 0.106715902 0.056842188 0.000000000 1.000000000 2 1 0 -78.206003613 -0.029890433 0.067870358 0.019056291 0.000000000 1.000000000 3 2 0 -78.210854537 -0.004850924 0.005347506 0.001899514 0.000000000 1.000000000 4 3 0 -78.210935111 -0.000080574 0.003494251 0.000914671 0.000000000 1.000000000 5 4 0 -78.210951209 -0.000016098 0.000423018 0.000127227 0.000000000 1.000000000 6 5 0 -78.210951537 -0.000000328 0.000164019 0.000040399 0.000000000 1.000000000 7 6 0 -78.210951573 -0.000000037 0.000011627 0.000005682 0.000000000 1.000000000 8 7 0 -78.210951574 -0.000000001 0.000005591 0.000002191 0.000000000 1.000000000 9 8 0 -78.210951574 0.000000000 0.000000727 0.000000226 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2109515739 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 258.41%, TOTAL = 95.34% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% NSERCH= 0 ENERGY= -78.2109516 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0245193 0.0032278 0.0007459 2 C 6.0 -0.0216112 0.0939157 0.0430598 3 H 1.0 -0.0088977 0.0180951 0.0111686 4 H 1.0 -0.0059543 -0.0004681 -0.0217784 5 H 1.0 -0.0073012 -0.0203735 0.0101312 6 H 1.0 0.0330539 -0.0315440 0.0830573 7 H 1.0 -0.0005427 -0.0847272 -0.0828398 8 H 1.0 -0.0132662 0.0218742 -0.0435445 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0023854 2 STRETCH 3 1 1.1143870 0.0230419 3 BEND 3 1 2 110.9854990 -0.0003764 4 STRETCH 4 1 1.1144150 0.0224599 5 BEND 4 1 2 110.9869450 -0.0038193 6 TORSION 4 1 2 3 119.9932530 0.0029390 7 STRETCH 5 1 1.1143600 0.0238822 8 BEND 5 1 2 110.9948120 -0.0017021 9 TORSION 5 1 2 3 -120.0061940 0.0002282 10 STRETCH 6 2 1.1143870 -0.0047143 11 BEND 6 2 1 110.9854990 0.0792270 12 TORSION 6 2 1 3 179.9743770 -0.1708278 13 STRETCH 7 2 1.1144150 0.0098765 14 BEND 7 2 1 110.9869450 -0.0189339 15 TORSION 7 2 1 3 107.1428400 0.2315074 16 STRETCH 8 2 1.1143600 0.0320399 17 BEND 8 2 1 110.9948120 -0.0558715 18 TORSION 8 2 1 3 -59.9938060 -0.0563026 MAXIMUM GRADIENT = 0.1708278 RMS GRADIENT = 0.0499406 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.860470 TRIM/QA LAMBDA FOR NON-TS MODES = -0.45839363 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01095960 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00004963 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.22% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665480619 -0.0059082699 -0.0030965203 C 6.0 0.7651778154 0.0485615190 0.0351091137 H 1.0 -1.2046554576 0.8667252201 0.5011003016 H 1.0 -1.1403605919 -0.0133650869 -1.0369096125 H 1.0 -1.1434047685 -0.9080080406 0.4974425758 H 1.0 1.0877424536 -0.7210504991 -0.7082395475 H 1.0 1.1995230809 -0.6872763196 0.7401496142 H 1.0 1.2174705744 0.9551098575 -0.3747117397 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8972717 1.5331702 2 STRETCH 3 1 2.0766721 1.0989275 3 BEND 3 1 2 1.9376152 111.0171725 4 STRETCH 4 1 2.0774623 1.0993457 5 BEND 4 1 2 1.9426966 111.3083132 6 TORSION 4 1 2 3 2.0901285 119.7555390 7 STRETCH 5 1 2.0755563 1.0983371 8 BEND 5 1 2 1.9397246 111.1380342 9 TORSION 5 1 2 3 -2.0948253 -120.0246507 10 STRETCH 6 2 2.1118633 1.1175499 11 BEND 6 2 1 1.8207116 104.3190917 12 TORSION 6 2 1 3 -2.9008917 -166.2088514 13 STRETCH 7 2 2.0934168 1.1077884 14 BEND 7 2 1 1.9648935 112.5801034 15 TORSION 7 2 1 3 1.8699953 107.1428400 16 STRETCH 8 2 2.0652137 1.0928640 17 BEND 8 2 1 2.0192761 115.6959996 18 TORSION 8 2 1 3 -0.9676102 -55.4399831 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5331702 H 1 1.0989275 2 111.0171725 H 1 1.0993457 2 111.3083132 3 119.7555390 0 H 1 1.0983371 2 111.1380342 3 -120.0246507 0 H 2 1.1175499 1 104.3190917 3 -166.2088514 0 H 2 1.1077884 1 112.5801034 3 107.1428400 0 H 2 1.0928640 1 115.6959996 3 -55.4399831 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5331702 * 1.0989275 * 1.0993457 * 2 C 1.5331702 * 0.0000000 2.1832963 * 2.1872667 * 3 H 1.0989275 * 2.1832963 * 0.0000000 1.7731800 * 4 H 1.0993457 * 2.1872667 * 1.7731800 * 0.0000000 5 H 1.0983371 * 2.1843683 * 1.7757937 * 1.7761284 * 6 H 2.1088026 * 1.1175499 * 3.0395103 2.3607808 * 7 H 2.2095504 * 1.1077884 * 2.8726538 * 3.0144902 8 H 2.2356171 * 1.0928640 * 2.5771211 * 2.6335940 * H H H H 1 C 1.0983371 * 2.1088026 * 2.2095504 * 2.2356171 * 2 C 2.1843683 * 1.1175499 * 1.1077884 * 1.0928640 * 3 H 1.7757937 * 3.0395103 2.8726538 * 2.5771211 * 4 H 1.7761284 * 2.3607808 * 3.0144902 2.6335940 * 5 H 0.0000000 2.5429590 * 2.3657853 * 3.1313885 6 H 2.5429590 * 0.0000000 1.4530887 * 1.7139381 * 7 H 2.3657853 * 1.4530887 * 0.0000000 1.9851122 * 8 H 3.1313885 1.7139381 * 1.9851122 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.21% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06472196E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9097 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 310.05%, TOTAL = 95.36% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.255201618 -78.255201618 0.035597181 0.013629705 0.000000000 1.000000000 2 1 0 -78.258092166 -0.002890548 0.016229927 0.004004743 0.000000000 1.000000000 3 2 0 -78.258414722 -0.000322556 0.000467879 0.000271096 0.000000000 1.000000000 4 3 0 -78.258415650 -0.000000927 0.000176205 0.000092004 0.000000000 1.000000000 5 4 0 -78.258415727 -0.000000077 0.000016321 0.000008209 0.000000000 1.000000000 6 5 0 -78.258415727 -0.000000001 0.000004443 0.000001805 0.000000000 1.000000000 7 6 0 -78.258415727 0.000000000 0.000000574 0.000000176 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2584157275 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.17% NSERCH= 1 ENERGY= -78.2584157 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0171624 -0.0132000 -0.0091559 2 C 6.0 -0.0205745 0.1066894 0.0648374 3 H 1.0 -0.0019987 0.0093022 0.0037421 4 H 1.0 -0.0048715 -0.0013769 -0.0103441 5 H 1.0 -0.0051906 -0.0086501 0.0052545 6 H 1.0 0.0189018 -0.0286001 0.0244972 7 H 1.0 0.0006812 -0.0635410 -0.0427275 8 H 1.0 -0.0041103 -0.0006234 -0.0361036 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5331702 -0.0043404 2 STRETCH 3 1 1.0989275 0.0099004 3 BEND 3 1 2 111.0171725 -0.0043997 4 STRETCH 4 1 1.0993457 0.0113933 5 BEND 4 1 2 111.3083132 0.0023045 6 TORSION 4 1 2 3 119.7555390 0.0024407 7 STRETCH 5 1 1.0983371 0.0112802 8 BEND 5 1 2 111.1380342 0.0028801 9 TORSION 5 1 2 3 -120.0246507 0.0008831 10 STRETCH 6 2 1.1175499 0.0088569 11 BEND 6 2 1 104.3190917 0.0355007 12 TORSION 6 2 1 3 -166.2088514 -0.0769548 13 STRETCH 7 2 1.1077884 0.0152801 14 BEND 7 2 1 112.5801034 -0.0192913 15 TORSION 7 2 1 3 107.1428400 0.1439383 16 STRETCH 8 2 1.0928640 0.0113206 17 BEND 8 2 1 115.6959996 -0.0227738 18 TORSION 8 2 1 3 -55.4399831 -0.0609026 MAXIMUM GRADIENT = 0.0769548 RMS GRADIENT = 0.0264952 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0474641535 PREDICTED ENERGY CHANGE WAS -0.0523941628 RATIO= 0.906 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.514813 TRIM/QA LAMBDA FOR NON-TS MODES = -0.00594249 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01915871 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00014189 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 306.01%, TOTAL = 95.32% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7737526737 -0.0059558083 -0.0044418596 C 6.0 0.7695384391 0.0291052623 0.0279804827 H 1.0 -1.2281161195 0.8941761170 0.3906001059 H 1.0 -1.1133489171 -0.1034097330 -1.0232998856 H 1.0 -1.1272878254 -0.8401484729 0.5808328736 H 1.0 0.9400621691 -0.6193468745 -0.8279023225 H 1.0 1.2950435727 -0.5688263326 0.7382986366 H 1.0 1.2838252905 0.9619187821 -0.1387996999 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9177934 1.5440298 2 STRETCH 3 1 2.0464449 1.0829320 3 BEND 3 1 2 1.9745061 113.1308686 4 STRETCH 4 1 2.0378351 1.0783759 5 BEND 4 1 2 1.9141592 109.6732427 6 TORSION 4 1 2 3 2.0770500 119.0061988 7 STRETCH 5 1 2.0382876 1.0786153 8 BEND 5 1 2 1.9111054 109.4982734 9 TORSION 5 1 2 3 -2.1011543 -120.3872743 10 STRETCH 6 2 2.0545972 1.0872460 11 BEND 6 2 1 1.6978295 97.2784651 12 TORSION 6 2 1 3 -2.6379688 -151.1444815 13 STRETCH 7 2 2.0161082 1.0668785 14 BEND 7 2 1 2.0869997 119.5762772 15 TORSION 7 2 1 3 1.8699953 107.1428400 16 STRETCH 8 2 2.0374435 1.0781687 17 BEND 8 2 1 2.0865264 119.5491573 18 TORSION 8 2 1 3 -0.6087060 -34.8762867 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5440298 H 1 1.0829320 2 113.1308686 H 1 1.0783759 2 109.6732427 3 119.0061988 0 H 1 1.0786153 2 109.4982734 3 -120.3872743 0 H 2 1.0872460 1 97.2784651 3 -151.1444815 0 H 2 1.0668785 1 119.5762772 3 107.1428400 0 H 2 1.0781687 1 119.5491573 3 -34.8762867 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5440298 * 1.0829320 * 1.0783759 * 2 C 1.5440298 * 0.0000000 2.2069128 * 2.1605591 * 3 H 1.0829320 * 2.2069128 * 0.0000000 1.7342036 * 4 H 1.0783759 * 2.1605591 * 1.7342036 * 0.0000000 5 H 1.0786153 * 2.1585175 * 1.7476374 * 1.7652819 * 6 H 1.9978731 * 1.0872460 * 2.9114424 * 2.1262334 * 7 H 2.2690096 * 1.0668785 * 2.9372785 * 3.0199663 8 H 2.2778192 * 1.0781687 * 2.5680154 * 2.7683406 * H H H H 1 C 1.0786153 * 1.9978731 * 2.2690096 * 2.2778192 * 2 C 2.1585175 * 1.0872460 * 1.0668785 * 1.0781687 * 3 H 1.7476374 * 2.9114424 * 2.9372785 * 2.5680154 * 4 H 1.7652819 * 2.1262334 * 3.0199663 2.7683406 * 5 H 0.0000000 2.5114188 * 2.4425602 * 3.0949610 6 H 2.5114188 * 0.0000000 1.6067201 * 1.7588168 * 7 H 2.4425602 * 1.6067201 * 0.0000000 1.7642585 * 8 H 3.0949610 1.7588168 * 1.7642585 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08901442E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9093 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.279269878 -78.279269878 0.040908824 0.019735931 0.000000000 1.000000000 2 1 0 -78.284927071 -0.005657193 0.018257882 0.006536436 0.000000000 1.000000000 3 2 0 -78.285476140 -0.000549069 0.000916211 0.000354007 0.000000000 1.000000000 4 3 0 -78.285477966 -0.000001827 0.000269278 0.000107330 0.000000000 1.000000000 5 4 0 -78.285478105 -0.000000138 0.000027111 0.000015899 0.000000000 1.000000000 6 5 0 -78.285478108 -0.000000003 0.000007786 0.000003877 0.000000000 1.000000000 7 6 0 -78.285478108 0.000000000 0.000000709 0.000000330 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2854781078 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 238.89%, TOTAL = 95.37% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.27% NSERCH= 2 ENERGY= -78.2854781 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0040724 -0.0225078 -0.0265824 2 C 6.0 0.0016986 0.0446947 0.0556192 3 H 1.0 0.0008086 -0.0023385 -0.0047501 4 H 1.0 0.0017480 0.0030753 0.0048831 5 H 1.0 0.0048023 0.0062364 0.0000273 6 H 1.0 -0.0192856 -0.0136749 0.0123043 7 H 1.0 0.0070976 -0.0066585 -0.0385975 8 H 1.0 0.0072030 -0.0088268 -0.0029038 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5440298 -0.0023773 2 STRETCH 3 1 1.0829320 -0.0040158 3 BEND 3 1 2 113.1308686 0.0020521 4 STRETCH 4 1 1.0783759 -0.0054419 5 BEND 4 1 2 109.6732427 -0.0001892 6 TORSION 4 1 2 3 119.0061988 -0.0049795 7 STRETCH 5 1 1.0786153 -0.0063824 8 BEND 5 1 2 109.4982734 -0.0060800 9 TORSION 5 1 2 3 -120.3872743 0.0067448 10 STRETCH 6 2 1.0872460 -0.0045548 11 BEND 6 2 1 97.2784651 -0.0388397 12 TORSION 6 2 1 3 -151.1444815 -0.0371479 13 STRETCH 7 2 1.0668785 -0.0184701 14 BEND 7 2 1 119.5762772 0.0353498 15 TORSION 7 2 1 3 107.1428400 0.0536413 16 STRETCH 8 2 1.0781687 -0.0037518 17 BEND 8 2 1 119.5491573 0.0205829 18 TORSION 8 2 1 3 -34.8762867 -0.0083311 MAXIMUM GRADIENT = 0.0388397 RMS GRADIENT = 0.0170143 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0270623803 PREDICTED ENERGY CHANGE WAS -0.0277188016 RATIO= 0.976 NR STEP HAS LENGTH = 0.357880 RADIUS OF STEP TAKEN= 0.35788 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01082791 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002474 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.25% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7763774072 -0.0015941513 0.0053285636 C 6.0 0.7755656730 0.0114785740 0.0120165627 H 1.0 -1.2177914429 0.9306856349 0.3364162772 H 1.0 -1.1217410809 -0.1861018574 -1.0000104963 H 1.0 -1.1482405662 -0.7999148899 0.6325796671 H 1.0 1.0577943146 -0.4702342532 -0.9140794874 H 1.0 1.2058208365 -0.5771257469 0.8076422221 H 1.0 1.2338231194 0.9849990579 -0.0690735671 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9328787 1.5520125 2 STRETCH 3 1 2.0472032 1.0833333 3 BEND 3 1 2 1.9810863 113.5078858 4 STRETCH 4 1 2.0388260 1.0789003 5 BEND 4 1 2 1.9023883 108.9988216 6 TORSION 4 1 2 3 2.0915317 119.8359389 7 STRETCH 5 1 2.0432145 1.0812225 8 BEND 5 1 2 1.9258410 110.3425632 9 TORSION 5 1 2 3 -2.1306648 -122.0781014 10 STRETCH 6 2 2.0434871 1.0813668 11 BEND 6 2 1 1.8271325 104.6869806 12 TORSION 6 2 1 3 -2.3936861 -137.1481126 13 STRETCH 7 2 2.0393242 1.0791639 14 BEND 7 2 1 1.9793234 113.4068797 15 TORSION 7 2 1 3 1.8699953 107.1428400 16 STRETCH 8 2 2.0390816 1.0790355 17 BEND 8 2 1 2.0174482 115.5912669 18 TORSION 8 2 1 3 -0.4272660 -24.4805373 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5520125 H 1 1.0833333 2 113.5078858 H 1 1.0789003 2 108.9988216 3 119.8359389 0 H 1 1.0812225 2 110.3425632 3 -122.0781014 0 H 2 1.0813668 1 104.6869806 3 -137.1481126 0 H 2 1.0791639 1 113.4068797 3 107.1428400 0 H 2 1.0790355 1 115.5912669 3 -24.4805373 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5520125 * 1.0833333 * 1.0789003 * 2 C 1.5520125 * 0.0000000 2.2189298 * 2.1594003 * 3 H 1.0833333 * 2.2189298 * 0.0000000 1.7442696 * 4 H 1.0789003 * 2.1594003 * 1.7442696 * 0.0000000 5 H 1.0812225 * 2.1781846 * 1.7571364 * 1.7443679 * 6 H 2.1045476 * 1.0813668 * 2.9503571 * 2.1996568 * 7 H 2.2145098 * 1.0791639 * 2.8929994 * 2.9728862 * 8 H 2.2404928 * 1.0790355 * 2.4855152 * 2.7904845 * H H H H 1 C 1.0812225 * 2.1045476 * 2.2145098 * 2.2404928 * 2 C 2.1781846 * 1.0813668 * 1.0791639 * 1.0790355 * 3 H 1.7571364 * 2.9503571 * 2.8929994 * 2.4855152 * 4 H 1.7443679 * 2.1996568 * 2.9728862 * 2.7904845 * 5 H 0.0000000 2.7143017 * 2.3710519 * 3.0581796 6 H 2.7143017 * 0.0000000 1.7313761 * 1.6919590 * 7 H 2.3710519 * 1.7313761 * 0.0000000 1.7915492 * 8 H 3.0581796 1.6919590 * 1.7915492 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08377851E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 168.83%, TOTAL = 95.34% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.294123861 -78.294123861 0.044124649 0.016854640 0.000000000 1.000000000 2 1 0 -78.297937390 -0.003813529 0.019317675 0.005156610 0.000000000 1.000000000 3 2 0 -78.298350152 -0.000412763 0.000645572 0.000293525 0.000000000 1.000000000 4 3 0 -78.298350991 -0.000000839 0.000258652 0.000078259 0.000000000 1.000000000 5 4 0 -78.298351056 -0.000000065 0.000011814 0.000007240 0.000000000 1.000000000 6 5 0 -78.298351057 -0.000000001 0.000003598 0.000001726 0.000000000 1.000000000 7 6 0 -78.298351057 0.000000000 0.000000445 0.000000223 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2983510569 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 252.49%, TOTAL = 95.38% NSERCH= 3 ENERGY= -78.2983511 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0083194 -0.0056822 -0.0064363 2 C 6.0 0.0082391 0.0125868 0.0296104 3 H 1.0 -0.0014834 -0.0019767 -0.0036873 4 H 1.0 0.0039204 -0.0001811 0.0049140 5 H 1.0 0.0021392 0.0021396 -0.0026921 6 H 1.0 -0.0079582 0.0076887 0.0008762 7 H 1.0 -0.0007598 -0.0053250 -0.0094752 8 H 1.0 0.0042222 -0.0092501 -0.0131097 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5520125 0.0038251 2 STRETCH 3 1 1.0833333 -0.0022235 3 BEND 3 1 2 113.5078858 0.0053642 4 STRETCH 4 1 1.0789003 -0.0058029 5 BEND 4 1 2 108.9988216 -0.0044221 6 TORSION 4 1 2 3 119.8359389 0.0020867 7 STRETCH 5 1 1.0812225 -0.0038773 8 BEND 5 1 2 110.3425632 -0.0017382 9 TORSION 5 1 2 3 -122.0781014 -0.0015380 10 STRETCH 6 2 1.0813668 -0.0062525 11 BEND 6 2 1 104.6869806 -0.0133175 12 TORSION 6 2 1 3 -137.1481126 0.0127574 13 STRETCH 7 2 1.0791639 -0.0043842 14 BEND 7 2 1 113.4068797 0.0019915 15 TORSION 7 2 1 3 107.1428400 0.0185776 16 STRETCH 8 2 1.0790355 -0.0055672 17 BEND 8 2 1 115.5912669 0.0146783 18 TORSION 8 2 1 3 -24.4805373 -0.0255119 MAXIMUM GRADIENT = 0.0255119 RMS GRADIENT = 0.0089008 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0128729491 PREDICTED ENERGY CHANGE WAS -0.0108207795 RATIO= 1.190 GDIIS STEP HAS LENGTH = 0.257120 RADIUS OF STEP TAKEN= 0.25712 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00647219 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003091 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000004 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7729777822 -0.0011345105 0.0081884234 C 6.0 0.7748880061 0.0028511829 -0.0044291705 H 1.0 -1.1773051291 0.9608543307 0.3008051042 H 1.0 -1.1579757954 -0.2261308710 -0.9827522679 H 1.0 -1.1583828065 -0.7644965404 0.6767964567 H 1.0 1.1255792623 -0.4415086244 -0.9394453354 H 1.0 1.1804115921 -0.5617514702 0.8351793584 H 1.0 1.1649281675 1.0125931283 0.0646559715 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9251493 1.5479223 2 STRETCH 3 1 2.0480025 1.0837563 3 BEND 3 1 2 1.9530164 111.8995978 4 STRETCH 4 1 2.0534727 1.0866509 5 BEND 4 1 2 1.9255769 110.3274294 6 TORSION 4 1 2 3 2.0842991 119.4215395 7 STRETCH 5 1 2.0512847 1.0854931 8 BEND 5 1 2 1.9410685 111.2150345 9 TORSION 5 1 2 3 -2.1321245 -122.1617352 10 STRETCH 6 2 2.0655106 1.0930211 11 BEND 6 2 1 1.9036700 109.0722544 12 TORSION 6 2 1 3 -2.3082879 -132.2551561 13 STRETCH 7 2 2.0598604 1.0900312 14 BEND 7 2 1 1.9437884 111.3708720 15 TORSION 7 2 1 3 1.8699953 107.1428400 16 STRETCH 8 2 2.0497065 1.0846580 17 BEND 8 2 1 1.9406319 111.1900149 18 TORSION 8 2 1 3 -0.2203248 -12.6236820 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5479223 H 1 1.0837563 2 111.8995978 H 1 1.0866509 2 110.3274294 3 119.4215395 0 H 1 1.0854931 2 111.2150345 3 -122.1617352 0 H 2 1.0930211 1 109.0722544 3 -132.2551561 0 H 2 1.0900312 1 111.3708720 3 107.1428400 0 H 2 1.0846580 1 111.1900149 3 -12.6236820 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5479223 * 1.0837563 * 1.0866509 * 2 C 1.5479223 * 0.0000000 2.1959044 * 2.1784195 * 3 H 1.0837563 * 2.1959044 * 0.0000000 1.7483784 * 4 H 1.0866509 * 2.1784195 * 1.7483784 * 0.0000000 5 H 1.0854931 * 2.1887044 * 1.7659454 * 1.7446890 * 6 H 2.1671313 * 1.0930211 * 2.9678476 * 2.2940982 * 7 H 2.1940682 * 1.0900312 * 2.8570461 * 2.9808677 * 8 H 2.1877641 * 1.0846580 * 2.3546762 * 2.8332638 * H H H H 1 C 1.0854931 * 2.1671313 * 2.1940682 * 2.1877641 * 2 C 2.1887044 * 1.0930211 * 1.0900312 * 1.0846580 * 3 H 1.7659454 * 2.9678476 * 2.8570461 * 2.3546762 * 4 H 1.7446890 * 2.2940982 * 2.9808677 * 2.8332638 * 5 H 0.0000000 2.8165655 * 2.3529025 * 2.9884005 * 6 H 2.8165655 * 0.0000000 1.7795386 * 1.7675349 * 7 H 2.3529025 * 1.7795386 * 0.0000000 1.7528568 * 8 H 2.9884005 * 1.7675349 * 1.7528568 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07662207E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.299382023 -78.299382023 0.031155773 0.013653557 0.000000000 1.000000000 2 1 0 -78.301498875 -0.002116852 0.014177892 0.004570769 0.000000000 1.000000000 3 2 0 -78.301742844 -0.000243969 0.000598574 0.000303693 0.000000000 1.000000000 4 3 0 -78.301743443 -0.000000599 0.000225909 0.000054521 0.000000000 1.000000000 5 4 0 -78.301743480 -0.000000037 0.000007528 0.000004142 0.000000000 1.000000000 6 5 0 -78.301743480 0.000000000 0.000002238 0.000001110 0.000000000 1.000000000 7 6 0 -78.301743480 0.000000000 0.000000249 0.000000175 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3017434802 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.21% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 873.57%, TOTAL = 95.41% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% NSERCH= 4 ENERGY= -78.3017435 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0004455 0.0036414 0.0043302 2 C 6.0 0.0016074 0.0037701 0.0032078 3 H 1.0 0.0000168 -0.0004475 -0.0035675 4 H 1.0 -0.0002480 -0.0015893 -0.0003468 5 H 1.0 0.0001232 -0.0016471 -0.0017572 6 H 1.0 -0.0028096 -0.0019813 -0.0084009 7 H 1.0 0.0012658 -0.0007994 0.0043611 8 H 1.0 -0.0004012 -0.0009467 0.0021733 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5479223 -0.0003484 2 STRETCH 3 1 1.0837563 -0.0013667 3 BEND 3 1 2 111.8995978 0.0010264 4 STRETCH 4 1 1.0866509 0.0007332 5 BEND 4 1 2 110.3274294 -0.0000119 6 TORSION 4 1 2 3 119.4215395 0.0028367 7 STRETCH 5 1 1.0854931 0.0000322 8 BEND 5 1 2 111.2150345 -0.0003190 9 TORSION 5 1 2 3 -122.1617352 -0.0046017 10 STRETCH 6 2 1.0930211 0.0070905 11 BEND 6 2 1 109.0722544 -0.0110650 12 TORSION 6 2 1 3 -132.2551561 0.0036105 13 STRETCH 7 2 1.0900312 0.0042441 14 BEND 7 2 1 111.3708720 -0.0007044 15 TORSION 7 2 1 3 107.1428400 -0.0033939 16 STRETCH 8 2 1.0846580 -0.0008872 17 BEND 8 2 1 111.1900149 -0.0002213 18 TORSION 8 2 1 3 -12.6236820 0.0042656 MAXIMUM GRADIENT = 0.0110650 RMS GRADIENT = 0.0037727 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0033924233 PREDICTED ENERGY CHANGE WAS -0.0035672638 RATIO= 0.951 GDIIS STEP HAS LENGTH = 0.051921 RADIUS OF STEP TAKEN= 0.05192 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00036594 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7742034845 -0.0031223772 0.0079351298 C 6.0 0.7730629785 0.0025100192 -0.0054493479 H 1.0 -1.1719658913 0.9613581881 0.3069657463 H 1.0 -1.1632386426 -0.2109771397 -0.9842726542 H 1.0 -1.1608549940 -0.7566747948 0.6863932073 H 1.0 1.1593131739 -0.4372389498 -0.9188059710 H 1.0 1.1839497730 -0.5616072028 0.8245977242 H 1.0 1.1663763911 1.0124312194 0.0555242370 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9240386 1.5473346 2 STRETCH 3 1 2.0509031 1.0852912 3 BEND 3 1 2 1.9451116 111.4466834 4 STRETCH 4 1 2.0519226 1.0858307 5 BEND 4 1 2 1.9294995 110.5521799 6 TORSION 4 1 2 3 2.0722475 118.7310341 7 STRETCH 5 1 2.0507194 1.0851940 8 BEND 5 1 2 1.9435883 111.3594057 9 TORSION 5 1 2 3 -2.1131593 -121.0751107 10 STRETCH 6 2 2.0499729 1.0847989 11 BEND 6 2 1 1.9410465 111.2137716 12 TORSION 6 2 1 3 -2.3191853 -132.8795311 13 STRETCH 7 2 2.0493157 1.0844512 14 BEND 7 2 1 1.9501909 111.7377083 15 TORSION 7 2 1 3 1.8699953 107.1428400 16 STRETCH 8 2 2.0513358 1.0855202 17 BEND 8 2 1 1.9446567 111.4206218 18 TORSION 8 2 1 3 -0.2332104 -13.3619704 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5473346 H 1 1.0852912 2 111.4466834 H 1 1.0858307 2 110.5521799 3 118.7310341 0 H 1 1.0851940 2 111.3594057 3 -121.0751107 0 H 2 1.0847989 1 111.2137716 3 -132.8795311 0 H 2 1.0844512 1 111.7377083 3 107.1428400 0 H 2 1.0855202 1 111.4206218 3 -13.3619704 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5473346 * 1.0852912 * 1.0858307 * 2 C 1.5473346 * 0.0000000 2.1909200 * 2.1801229 * 3 H 1.0852912 * 2.1909200 * 0.0000000 1.7440593 * 4 H 1.0858307 * 2.1801229 * 1.7440593 * 0.0000000 5 H 1.0851940 * 2.1897594 * 1.7594675 * 1.7575312 * 6 H 2.1876455 * 1.0847989 * 2.9821892 * 2.3344651 * 7 H 2.1939023 * 1.0844512 * 2.8526663 * 2.9839985 * 8 H 2.1907679 * 1.0855202 * 2.3523767 * 2.8293130 * H H H H 1 C 1.0851940 * 2.1876455 * 2.1939023 * 2.1907679 * 2 C 2.1897594 * 1.0847989 * 1.0844512 * 1.0855202 * 3 H 1.7594675 * 2.9821892 * 2.8526663 * 2.3523767 * 4 H 1.7575312 * 2.3344651 * 2.9839985 * 2.8293130 * 5 H 0.0000000 2.8393457 * 2.3569602 * 2.9906082 * 6 H 2.8393457 * 0.0000000 1.7480077 * 1.7466862 * 7 H 2.3569602 * 1.7480077 * 0.0000000 1.7519646 * 8 H 2.9906082 * 1.7466862 * 1.7519646 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.30% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07808347E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.22% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302010587 -78.302010587 0.005754233 0.001955024 0.000000000 1.000000000 2 1 0 -78.302068751 -0.000058163 0.002549145 0.000646309 0.000000000 1.000000000 3 2 0 -78.302074493 -0.000005743 0.000131969 0.000079740 0.000000000 1.000000000 4 3 0 -78.302074540 -0.000000047 0.000034436 0.000013778 0.000000000 1.000000000 5 4 0 -78.302074543 -0.000000003 0.000003343 0.000001717 0.000000000 1.000000000 6 5 0 -78.302074543 0.000000000 0.000000459 0.000000213 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3020745430 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 177.63%, TOTAL = 95.32% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.27% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.17% NSERCH= 5 ENERGY= -78.3020745 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0007767 -0.0010459 0.0036048 2 C 6.0 -0.0017212 -0.0011883 0.0008520 3 H 1.0 -0.0008947 0.0002222 -0.0029706 4 H 1.0 0.0002669 0.0009625 -0.0003514 5 H 1.0 0.0001332 0.0002636 0.0002916 6 H 1.0 0.0008471 0.0015190 0.0006454 7 H 1.0 0.0010638 -0.0001576 -0.0019909 8 H 1.0 0.0010817 -0.0005755 -0.0000810 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5473346 0.0012749 2 STRETCH 3 1 1.0852912 -0.0002931 3 BEND 3 1 2 111.4466834 0.0021492 4 STRETCH 4 1 1.0858307 0.0000412 5 BEND 4 1 2 110.5521799 -0.0006309 6 TORSION 4 1 2 3 118.7310341 -0.0019450 7 STRETCH 5 1 1.0851940 -0.0000482 8 BEND 5 1 2 111.3594057 -0.0002511 9 TORSION 5 1 2 3 -121.0751107 0.0007518 10 STRETCH 6 2 1.0847989 -0.0008575 11 BEND 6 2 1 111.2137716 0.0025449 12 TORSION 6 2 1 3 -132.8795311 0.0020626 13 STRETCH 7 2 1.0844512 -0.0010388 14 BEND 7 2 1 111.7377083 0.0032323 15 TORSION 7 2 1 3 107.1428400 0.0023723 16 STRETCH 8 2 1.0855202 -0.0001481 17 BEND 8 2 1 111.4206218 0.0024995 18 TORSION 8 2 1 3 -13.3619704 -0.0000660 MAXIMUM GRADIENT = 0.0032323 RMS GRADIENT = 0.0014983 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003310628 PREDICTED ENERGY CHANGE WAS -0.0004024036 RATIO= 0.823 GDIIS STEP HAS LENGTH = 0.023074 RADIUS OF STEP TAKEN= 0.02307 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004394 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000018 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7728009369 -0.0034985034 0.0075761209 C 6.0 0.7728780791 0.0036827119 -0.0050948406 H 1.0 -1.1633231753 0.9629636259 0.3118077098 H 1.0 -1.1635638610 -0.2119252760 -0.9834487964 H 1.0 -1.1598590881 -0.7598919243 0.6824790245 H 1.0 1.1518403138 -0.4438399021 -0.9176219971 H 1.0 1.1745367609 -0.5661097288 0.8260847754 H 1.0 1.1594505303 1.0166099438 0.0511551722 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9210397 1.5457476 2 STRETCH 3 1 2.0519968 1.0858699 3 BEND 3 1 2 1.9366919 110.9642742 4 STRETCH 4 1 2.0512607 1.0854804 5 BEND 4 1 2 1.9319811 110.6943646 6 TORSION 4 1 2 3 2.0771420 119.0114719 7 STRETCH 5 1 2.0505392 1.0850986 8 BEND 5 1 2 1.9444553 111.4090806 9 TORSION 5 1 2 3 -2.1128106 -121.0551283 10 STRETCH 6 2 2.0498039 1.0847095 11 BEND 6 2 1 1.9329953 110.7524700 12 TORSION 6 2 1 3 -2.3311084 -133.5626716 13 STRETCH 7 2 2.0500286 1.0848284 14 BEND 7 2 1 1.9406872 111.1931841 15 TORSION 7 2 1 3 1.8699953 107.1428401 16 STRETCH 8 2 2.0515707 1.0856445 17 BEND 8 2 1 1.9390327 111.0983876 18 TORSION 8 2 1 3 -0.2427143 -13.9065041 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5457476 H 1 1.0858699 2 110.9642742 H 1 1.0854804 2 110.6943646 3 119.0114719 0 H 1 1.0850986 2 111.4090806 3 -121.0551283 0 H 2 1.0847095 1 110.7524700 3 -133.5626716 0 H 2 1.0848284 1 111.1931841 3 107.1428401 0 H 2 1.0856445 1 111.0983876 3 -13.9065041 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5457476 * 1.0858699 * 1.0854804 * 2 C 1.5457476 * 0.0000000 2.1839236 * 2.1802455 * 3 H 1.0858699 * 2.1839236 * 0.0000000 1.7487291 * 4 H 1.0854804 * 2.1802455 * 1.7487291 * 0.0000000 5 H 1.0850986 * 2.1888986 * 1.7622827 * 1.7537379 * 6 H 2.1803981 * 1.0847095 * 2.9749917 * 2.3279205 * 7 H 2.1860036 * 1.0848284 * 2.8404463 * 2.9776791 * 8 H 2.1854327 * 1.0856445 * 2.3379682 * 2.8241990 * H H H H 1 C 1.0850986 * 2.1803981 * 2.1860036 * 2.1854327 * 2 C 2.1888986 * 1.0847095 * 1.0848284 * 1.0856445 * 3 H 1.7622827 * 2.9749917 * 2.8404463 * 2.3379682 * 4 H 1.7537379 * 2.3279205 * 2.9776791 * 2.8241990 * 5 H 0.0000000 2.8291635 * 2.3468230 * 2.9889339 * 6 H 2.8291635 * 0.0000000 1.7481357 * 1.7525698 * 7 H 2.3468230 * 1.7481357 * 0.0000000 1.7623124 * 8 H 2.9889339 * 1.7525698 * 1.7623124 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.08% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07934497E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 284.86%, TOTAL = 95.23% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302114336 -78.302114336 0.001661332 0.000729972 0.000000000 1.000000000 2 1 0 -78.302122359 -0.000008022 0.000636722 0.000234389 0.000000000 1.000000000 3 2 0 -78.302123061 -0.000000703 0.000028692 0.000015713 0.000000000 1.000000000 4 3 0 -78.302123065 -0.000000003 0.000010682 0.000004647 0.000000000 1.000000000 5 4 0 -78.302123065 0.000000000 0.000001068 0.000000413 0.000000000 1.000000000 6 5 0 -78.302123065 0.000000000 0.000000161 0.000000069 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3021230650 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.14% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.06% NSERCH= 6 ENERGY= -78.3021231 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003429 -0.0017652 0.0028417 2 C 6.0 0.0001412 0.0013621 0.0014766 3 H 1.0 0.0003224 0.0012898 -0.0023930 4 H 1.0 0.0003303 -0.0000305 0.0001235 5 H 1.0 0.0000894 -0.0001437 -0.0003187 6 H 1.0 -0.0004716 0.0006433 0.0005840 7 H 1.0 -0.0004073 -0.0018975 -0.0018249 8 H 1.0 -0.0003472 0.0005417 -0.0004891 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5457476 -0.0010798 2 STRETCH 3 1 1.0858699 0.0003616 3 BEND 3 1 2 110.9642742 -0.0010490 4 STRETCH 4 1 1.0854804 -0.0002257 5 BEND 4 1 2 110.6943646 -0.0005467 6 TORSION 4 1 2 3 119.0114719 0.0001095 7 STRETCH 5 1 1.0850986 -0.0001299 8 BEND 5 1 2 111.4090806 -0.0000966 9 TORSION 5 1 2 3 -121.0551283 -0.0006363 10 STRETCH 6 2 1.0847095 -0.0009215 11 BEND 6 2 1 110.7524700 -0.0003220 12 TORSION 6 2 1 3 -133.5626716 0.0006166 13 STRETCH 7 2 1.0848284 -0.0005524 14 BEND 7 2 1 111.1931841 -0.0004429 15 TORSION 7 2 1 3 107.1428401 0.0049641 16 STRETCH 8 2 1.0856445 0.0003564 17 BEND 8 2 1 111.0983876 -0.0010312 18 TORSION 8 2 1 3 -13.9065041 -0.0010010 MAXIMUM GRADIENT = 0.0010798 RMS GRADIENT = 0.0006332 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000485220 PREDICTED ENERGY CHANGE WAS -0.0000598556 RATIO= 0.811 GDIIS STEP HAS LENGTH = 0.006972 RADIUS OF STEP TAKEN= 0.00697 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000440 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.05% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7732906882 -0.0034618880 0.0074937365 C 6.0 0.7735134243 0.0039602588 -0.0053169721 H 1.0 -1.1668285920 0.9613998772 0.3113980321 H 1.0 -1.1662721811 -0.2122499345 -0.9828526025 H 1.0 -1.1607711252 -0.7589067230 0.6834846642 H 1.0 1.1534188117 -0.4450063086 -0.9182644183 H 1.0 1.1752512035 -0.5664419176 0.8266553334 H 1.0 1.1625498031 1.0152710678 0.0536606986 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9231700 1.5468750 2 STRETCH 3 1 2.0511914 1.0854437 3 BEND 3 1 2 1.9397036 111.1368302 4 STRETCH 4 1 2.0517351 1.0857314 5 BEND 4 1 2 1.9340345 110.8120116 6 TORSION 4 1 2 3 2.0776343 119.0396750 7 STRETCH 5 1 2.0508550 1.0852657 8 BEND 5 1 2 1.9449872 111.4395557 9 TORSION 5 1 2 3 -2.1112834 -120.9676305 10 STRETCH 6 2 2.0522218 1.0859890 11 BEND 6 2 1 1.9334823 110.7803750 12 TORSION 6 2 1 3 -2.3323578 -133.6342576 13 STRETCH 7 2 2.0518369 1.0857853 14 BEND 7 2 1 1.9402586 111.1686315 15 TORSION 7 2 1 3 1.8699953 107.1428401 16 STRETCH 8 2 2.0506596 1.0851623 17 BEND 8 2 1 1.9417564 111.2544447 18 TORSION 8 2 1 3 -0.2399559 -13.7484594 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5468750 H 1 1.0854437 2 111.1368302 H 1 1.0857314 2 110.8120116 3 119.0396750 0 H 1 1.0852657 2 111.4395557 3 -120.9676305 0 H 2 1.0859890 1 110.7803750 3 -133.6342576 0 H 2 1.0857853 1 111.1686315 3 107.1428401 0 H 2 1.0851623 1 111.2544447 3 -13.7484594 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5468750 * 1.0854437 * 1.0857314 * 2 C 1.5468750 * 0.0000000 2.1867616 * 2.1829088 * 3 H 1.0854437 * 2.1867616 * 0.0000000 1.7471517 * 4 H 1.0857314 * 2.1829088 * 1.7471517 * 0.0000000 5 H 1.0852657 * 2.1904042 * 1.7600966 * 1.7537228 * 6 H 2.1827045 * 1.0859890 * 2.9788582 * 2.3322336 * 7 H 2.1874158 * 1.0857853 * 2.8434360 * 2.9803528 * 8 H 2.1880189 * 1.0851623 * 2.3442129 * 2.8292366 * H H H H 1 C 1.0852657 * 2.1827045 * 2.1874158 * 2.1880189 * 2 C 2.1904042 * 1.0859890 * 1.0857853 * 1.0851623 * 3 H 1.7600966 * 2.9788582 * 2.8434360 * 2.3442129 * 4 H 1.7537228 * 2.3322336 * 2.9803528 * 2.8292366 * 5 H 0.0000000 2.8318914 * 2.3483060 * 2.9903520 * 6 H 2.8318914 * 0.0000000 1.7492765 * 1.7541755 * 7 H 2.3483060 * 1.7492765 * 0.0000000 1.7605391 * 8 H 2.9903520 * 1.7541755 * 1.7605391 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.03% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07830378E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 302.99%, TOTAL = 95.18% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302130426 -78.302130426 0.000489684 0.000293606 0.000000000 1.000000000 2 1 0 -78.302131429 -0.000001003 0.000229967 0.000102046 0.000000000 1.000000000 3 2 0 -78.302131529 -0.000000100 0.000024717 0.000012460 0.000000000 1.000000000 4 3 0 -78.302131530 -0.000000001 0.000004947 0.000001610 0.000000000 1.000000000 5 4 0 -78.302131530 0.000000000 0.000000506 0.000000382 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3021315299 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.11% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 234.31%, TOTAL = 95.24% NSERCH= 7 ENERGY= -78.3021315 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002639 -0.0014359 0.0028843 2 C 6.0 0.0001626 0.0028750 0.0012974 3 H 1.0 -0.0000756 0.0006387 -0.0025008 4 H 1.0 -0.0001060 0.0001060 0.0000460 5 H 1.0 -0.0002163 -0.0000057 -0.0001619 6 H 1.0 0.0000133 -0.0000224 -0.0002796 7 H 1.0 0.0000958 -0.0020813 -0.0011618 8 H 1.0 -0.0001378 -0.0000744 -0.0001237 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5468750 0.0001395 2 STRETCH 3 1 1.0854437 -0.0001050 3 BEND 3 1 2 111.1368302 0.0001972 4 STRETCH 4 1 1.0857314 -0.0000240 5 BEND 4 1 2 110.8120116 0.0002511 6 TORSION 4 1 2 3 119.0396750 -0.0001823 7 STRETCH 5 1 1.0852657 -0.0000196 8 BEND 5 1 2 111.4395557 0.0004894 9 TORSION 5 1 2 3 -120.9676305 -0.0002390 10 STRETCH 6 2 1.0859890 0.0002489 11 BEND 6 2 1 110.7803750 -0.0001599 12 TORSION 6 2 1 3 -133.6342576 0.0001994 13 STRETCH 7 2 1.0857853 0.0002386 14 BEND 7 2 1 111.1686315 0.0000205 15 TORSION 7 2 1 3 107.1428401 0.0045415 16 STRETCH 8 2 1.0851623 -0.0001254 17 BEND 8 2 1 111.2544447 -0.0002016 18 TORSION 8 2 1 3 -13.7484594 -0.0002295 MAXIMUM GRADIENT = 0.0004894 RMS GRADIENT = 0.0002051 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000084649 PREDICTED ENERGY CHANGE WAS -0.0000086722 RATIO= 0.976 GDIIS STEP HAS LENGTH = 0.003201 RADIUS OF STEP TAKEN= 0.00320 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000133 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.22% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7734110320 -0.0034414356 0.0074212094 C 6.0 0.7733435196 0.0039962225 -0.0054593350 H 1.0 -1.1663934678 0.9616763032 0.3115392146 H 1.0 -1.1658091305 -0.2129636552 -0.9830710614 H 1.0 -1.1590195034 -0.7587999860 0.6846496001 H 1.0 1.1539900727 -0.4448573212 -0.9179762586 H 1.0 1.1745192855 -0.5665409250 0.8264950973 H 1.0 1.1635166021 1.0148799088 0.0550037746 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9230776 1.5468261 2 STRETCH 3 1 2.0513542 1.0855299 3 BEND 3 1 2 1.9391287 111.1038905 4 STRETCH 4 1 2.0518552 1.0857950 5 BEND 4 1 2 1.9333974 110.7755117 6 TORSION 4 1 2 3 2.0784230 119.0848650 7 STRETCH 5 1 2.0509395 1.0853104 8 BEND 5 1 2 1.9431663 111.3352284 9 TORSION 5 1 2 3 -2.1102049 -120.9058333 10 STRETCH 6 2 2.0519402 1.0858400 11 BEND 6 2 1 1.9342977 110.8270953 12 TORSION 6 2 1 3 -2.3325770 -133.6468150 13 STRETCH 7 2 2.0515523 1.0856347 14 BEND 7 2 1 1.9397136 111.1374019 15 TORSION 7 2 1 3 1.8699953 107.1428401 16 STRETCH 8 2 2.0508332 1.0852542 17 BEND 8 2 1 1.9428406 111.3165650 18 TORSION 8 2 1 3 -0.2385496 -13.6678837 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5468261 H 1 1.0855299 2 111.1038905 H 1 1.0857950 2 110.7755117 3 119.0848650 0 H 1 1.0853104 2 111.3352284 3 -120.9058333 0 H 2 1.0858400 1 110.8270953 3 -133.6468150 0 H 2 1.0856347 1 111.1374019 3 107.1428401 0 H 2 1.0852542 1 111.3165650 3 -13.6678837 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5468261 * 1.0855299 * 1.0857950 * 2 C 1.5468261 * 0.0000000 2.1863711 * 2.1824549 * 3 H 1.0855299 * 2.1863711 * 0.0000000 1.7480833 * 4 H 1.0857950 * 2.1824549 * 1.7480833 * 0.0000000 5 H 1.0853104 * 2.1890946 * 1.7604841 * 1.7547865 * 6 H 2.1831362 * 1.0858400 * 2.9789637 * 2.3322694 * 7 H 2.1868689 * 1.0856347 * 2.8426220 * 2.9793764 * 8 H 2.1888196 * 1.0852542 * 2.3445942 * 2.8303635 * H H H H 1 C 1.0853104 * 2.1831362 * 2.1868689 * 2.1888196 * 2 C 2.1890946 * 1.0858400 * 1.0856347 * 1.0852542 * 3 H 1.7604841 * 2.9789637 * 2.8426220 * 2.3445942 * 4 H 1.7547865 * 2.3322694 * 2.9793764 * 2.8303635 * 5 H 0.0000000 2.8314277 * 2.3457380 * 2.9894093 * 6 H 2.8314277 * 0.0000000 1.7488307 * 1.7543129 * 7 H 2.3457380 * 1.7488307 * 0.0000000 1.7596056 * 8 H 2.9894093 * 1.7543129 * 1.7596056 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.21% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07837225E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.15% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302132325 -78.302132325 0.000352609 0.000155305 0.000000000 1.000000000 2 1 0 -78.302132699 -0.000000374 0.000159329 0.000052236 0.000000000 1.000000000 3 2 0 -78.302132739 -0.000000040 0.000005661 0.000005462 0.000000000 1.000000000 4 3 0 -78.302132739 0.000000000 0.000002416 0.000000886 0.000000000 1.000000000 5 4 0 -78.302132739 0.000000000 0.000000173 0.000000097 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3021327391 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.10% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.07% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 251.34%, TOTAL = 95.21% NSERCH= 8 ENERGY= -78.3021327 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001019 -0.0014789 0.0027928 2 C 6.0 -0.0000984 0.0027000 0.0010442 3 H 1.0 0.0000201 0.0007469 -0.0023830 4 H 1.0 0.0000528 0.0000896 -0.0001140 5 H 1.0 0.0000120 -0.0000568 0.0000064 6 H 1.0 0.0000387 -0.0000163 -0.0001242 7 H 1.0 0.0000548 -0.0019239 -0.0012422 8 H 1.0 0.0000219 -0.0000606 0.0000199 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5468261 0.0000229 2 STRETCH 3 1 1.0855299 -0.0000108 3 BEND 3 1 2 111.1038905 -0.0000872 4 STRETCH 4 1 1.0857950 0.0000677 5 BEND 4 1 2 110.7755117 -0.0001715 6 TORSION 4 1 2 3 119.0848650 -0.0002123 7 STRETCH 5 1 1.0853104 0.0000392 8 BEND 5 1 2 111.3352284 -0.0000571 9 TORSION 5 1 2 3 -120.9058333 -0.0000631 10 STRETCH 6 2 1.0858400 0.0001247 11 BEND 6 2 1 110.8270953 -0.0000102 12 TORSION 6 2 1 3 -133.6468150 0.0000771 13 STRETCH 7 2 1.0856347 0.0000794 14 BEND 7 2 1 111.1374019 0.0000600 15 TORSION 7 2 1 3 107.1428401 0.0043804 16 STRETCH 8 2 1.0852542 -0.0000475 17 BEND 8 2 1 111.3165650 0.0000852 18 TORSION 8 2 1 3 -13.6678837 0.0000457 MAXIMUM GRADIENT = 0.0002123 RMS GRADIENT = 0.0000879 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000012092 PREDICTED ENERGY CHANGE WAS -0.0000012076 RATIO= 1.001 GDIIS STEP HAS LENGTH = 0.001736 RADIUS OF STEP TAKEN= 0.00174 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000023 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7733561047 -0.0034034518 0.0073383534 C 6.0 0.7733619753 0.0040270808 -0.0054698315 H 1.0 -1.1666034080 0.9615252031 0.3118219276 H 1.0 -1.1664079468 -0.2134772034 -0.9826739209 H 1.0 -1.1588239863 -0.7586177996 0.6847191572 H 1.0 1.1540785273 -0.4449358021 -0.9176587619 H 1.0 1.1740636331 -0.5668639142 0.8262731274 H 1.0 1.1636232810 1.0149441493 0.0552703690 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9230075 1.5467890 2 STRETCH 3 1 2.0514115 1.0855602 3 BEND 3 1 2 1.9393738 111.1179334 4 STRETCH 4 1 2.0516761 1.0857003 5 BEND 4 1 2 1.9341258 110.8172460 6 TORSION 4 1 2 3 2.0794683 119.1447546 7 STRETCH 5 1 2.0508352 1.0852552 8 BEND 5 1 2 1.9430133 111.3264594 9 TORSION 5 1 2 3 -2.1095692 -120.8694123 10 STRETCH 6 2 2.0515511 1.0856341 11 BEND 6 2 1 1.9343959 110.8327202 12 TORSION 6 2 1 3 -2.3332236 -133.6838645 13 STRETCH 7 2 2.0512668 1.0854836 14 BEND 7 2 1 1.9393402 111.1160087 15 TORSION 7 2 1 3 1.8699953 107.1428401 16 STRETCH 8 2 2.0509811 1.0853325 17 BEND 8 2 1 1.9428960 111.3197419 18 TORSION 8 2 1 3 -0.2387110 -13.6771355 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5467890 H 1 1.0855602 2 111.1179334 H 1 1.0857003 2 110.8172460 3 119.1447546 0 H 1 1.0852552 2 111.3264594 3 -120.8694123 0 H 2 1.0856341 1 110.8327202 3 -133.6838645 0 H 2 1.0854836 1 111.1160087 3 107.1428401 0 H 2 1.0853325 1 111.3197419 3 -13.6771355 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5467890 * 1.0855602 * 1.0857003 * 2 C 1.5467890 * 0.0000000 2.1865366 * 2.1828750 * 3 H 1.0855602 * 2.1865366 * 0.0000000 1.7482420 * 4 H 1.0857003 * 2.1828750 * 1.7482420 * 0.0000000 5 H 1.0852552 * 2.1889108 * 1.7601150 * 1.7542621 * 6 H 2.1830196 * 1.0856341 * 2.9791475 * 2.3329075 * 7 H 2.1864550 * 1.0854836 * 2.8424207 * 2.9790903 * 8 H 2.1888852 * 1.0853325 * 2.3449155 * 2.8311469 * H H H H 1 C 1.0852552 * 2.1830196 * 2.1864550 * 2.1888852 * 2 C 2.1889108 * 1.0856341 * 1.0854836 * 1.0853325 * 3 H 1.7601150 * 2.9791475 * 2.8424207 * 2.3449155 * 4 H 1.7542621 * 2.3329075 * 2.9790903 * 2.8311469 * 5 H 0.0000000 2.8311710 * 2.3450313 * 2.9892288 * 6 H 2.8311710 * 0.0000000 1.7483033 * 1.7544035 * 7 H 2.3450313 * 1.7483033 * 0.0000000 1.7597361 * 8 H 2.9892288 * 1.7544035 * 1.7597361 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.18% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07845390E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.12% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302132973 -78.302132973 0.000137232 0.000060140 0.000000000 1.000000000 2 1 0 -78.302133036 -0.000000062 0.000065113 0.000021163 0.000000000 1.000000000 3 2 0 -78.302133042 -0.000000007 0.000003666 0.000001488 0.000000000 1.000000000 4 3 0 -78.302133042 0.000000000 0.000001300 0.000000345 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3021330423 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.07% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 878.78%, TOTAL = 95.27% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% NSERCH= 9 ENERGY= -78.3021330 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000080 -0.0014648 0.0026185 2 C 6.0 0.0000153 0.0025721 0.0010053 3 H 1.0 -0.0000214 0.0007386 -0.0023043 4 H 1.0 0.0000039 0.0000313 0.0000109 5 H 1.0 -0.0000024 -0.0000047 -0.0000517 6 H 1.0 -0.0000138 0.0000068 0.0000688 7 H 1.0 -0.0000209 -0.0019051 -0.0013747 8 H 1.0 0.0000313 0.0000256 0.0000272 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5467890 0.0000175 2 STRETCH 3 1 1.0855602 0.0000180 3 BEND 3 1 2 111.1179334 -0.0000169 4 STRETCH 4 1 1.0857003 -0.0000174 5 BEND 4 1 2 110.8172460 0.0000049 6 TORSION 4 1 2 3 119.1447546 -0.0000545 7 STRETCH 5 1 1.0852552 -0.0000282 8 BEND 5 1 2 111.3264594 0.0000269 9 TORSION 5 1 2 3 -120.8694123 -0.0000796 10 STRETCH 6 2 1.0856341 -0.0000654 11 BEND 6 2 1 110.8327202 0.0000197 12 TORSION 6 2 1 3 -133.6838645 -0.0000466 13 STRETCH 7 2 1.0854836 -0.0000591 14 BEND 7 2 1 111.1160087 0.0000058 15 TORSION 7 2 1 3 107.1428401 0.0044941 16 STRETCH 8 2 1.0853325 0.0000366 17 BEND 8 2 1 111.3197419 0.0000393 18 TORSION 8 2 1 3 -13.6771355 0.0000492 MAXIMUM GRADIENT = 0.0000796 RMS GRADIENT = 0.0000393 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000003032 PREDICTED ENERGY CHANGE WAS -0.0000002874 RATIO= 1.055 GDIIS STEP HAS LENGTH = 0.000793 RADIUS OF STEP TAKEN= 0.00079 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.17% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7733344603 -0.0033760476 0.0072935848 C 6.0 0.7733546949 0.0040264682 -0.0054458234 H 1.0 -1.1667093621 0.9614244278 0.3119465044 H 1.0 -1.1664430283 -0.2136458674 -0.9826703896 H 1.0 -1.1586417382 -0.7584870435 0.6849432398 H 1.0 1.1540461403 -0.4448982063 -0.9177356724 H 1.0 1.1740040097 -0.5670839331 0.8262400076 H 1.0 1.1635030479 1.0149462523 0.0552754007 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9229515 1.5467593 2 STRETCH 3 1 2.0513734 1.0855400 3 BEND 3 1 2 1.9395130 111.1259087 4 STRETCH 4 1 2.0517034 1.0857147 5 BEND 4 1 2 1.9342176 110.8225068 6 TORSION 4 1 2 3 2.0798915 119.1690035 7 STRETCH 5 1 2.0509087 1.0852941 8 BEND 5 1 2 1.9427992 111.3141918 9 TORSION 5 1 2 3 -2.1090797 -120.8413638 10 STRETCH 6 2 2.0516649 1.0856943 11 BEND 6 2 1 1.9343194 110.8283357 12 TORSION 6 2 1 3 -2.3333464 -133.6909012 13 STRETCH 7 2 2.0513656 1.0855359 14 BEND 7 2 1 1.9393161 111.1146254 15 TORSION 7 2 1 3 1.8699953 107.1428401 16 STRETCH 8 2 2.0509072 1.0852933 17 BEND 8 2 1 1.9427834 111.3132873 18 TORSION 8 2 1 3 -0.2389632 -13.6915805 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5467593 H 1 1.0855400 2 111.1259087 H 1 1.0857147 2 110.8225068 3 119.1690035 0 H 1 1.0852941 2 111.3141918 3 -120.8413638 0 H 2 1.0856943 1 110.8283357 3 -133.6909012 0 H 2 1.0855359 1 111.1146254 3 107.1428401 0 H 2 1.0852933 1 111.3132873 3 -13.6915805 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5467593 * 1.0855400 * 1.0857147 * 2 C 1.5467593 * 0.0000000 2.1865949 * 2.1829256 * 3 H 1.0855400 * 2.1865949 * 0.0000000 1.7483773 * 4 H 1.0857147 * 2.1829256 * 1.7483773 * 0.0000000 5 H 1.0852941 * 2.1887609 * 1.7599111 * 1.7543797 * 6 H 2.1829835 * 1.0856943 * 2.9792227 * 2.3328875 * 7 H 2.1864508 * 1.0855359 * 2.8424945 * 2.9790548 * 8 H 2.1887490 * 1.0852933 * 2.3449167 * 2.8311515 * H H H H 1 C 1.0852941 * 2.1829835 * 2.1864508 * 2.1887490 * 2 C 2.1887609 * 1.0856943 * 1.0855359 * 1.0852933 * 3 H 1.7599111 * 2.9792227 * 2.8424945 * 2.3449167 * 4 H 1.7543797 * 2.3328875 * 2.9790548 * 2.8311515 * 5 H 0.0000000 2.8311557 * 2.3447465 * 2.9889636 * 6 H 2.8311557 * 0.0000000 1.7483646 * 1.7544189 * 7 H 2.3447465 * 1.7483646 * 0.0000000 1.7599194 * 8 H 2.9889636 * 1.7544189 * 1.7599194 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07844933E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.10% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302133089 -78.302133089 0.000052989 0.000023067 0.000000000 1.000000000 2 1 0 -78.302133098 -0.000000008 0.000023807 0.000007462 0.000000000 1.000000000 3 2 0 -78.302133098 -0.000000001 0.000000944 0.000000506 0.000000000 1.000000000 4 3 0 -78.302133098 0.000000000 0.000000410 0.000000113 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3021330984 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 507.65%, TOTAL = 95.27% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.25% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.17% NSERCH= 10 ENERGY= -78.3021331 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000476 -0.0013845 0.0025279 2 C 6.0 0.0000024 0.0026385 0.0010646 3 H 1.0 -0.0000328 0.0007004 -0.0022660 4 H 1.0 0.0000052 0.0000183 -0.0000089 5 H 1.0 0.0000013 -0.0000039 -0.0000003 6 H 1.0 -0.0000017 -0.0000188 0.0000235 7 H 1.0 -0.0000136 -0.0019552 -0.0013448 8 H 1.0 -0.0000084 0.0000052 0.0000039 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5467593 -0.0000160 2 STRETCH 3 1 1.0855400 -0.0000015 3 BEND 3 1 2 111.1259087 0.0000250 4 STRETCH 4 1 1.0857147 0.0000026 5 BEND 4 1 2 110.8225068 -0.0000139 6 TORSION 4 1 2 3 119.1690035 -0.0000378 7 STRETCH 5 1 1.0852941 0.0000020 8 BEND 5 1 2 111.3141918 -0.0000045 9 TORSION 5 1 2 3 -120.8413638 -0.0000054 10 STRETCH 6 2 1.0856943 -0.0000126 11 BEND 6 2 1 110.8283357 0.0000055 12 TORSION 6 2 1 3 -133.6909012 -0.0000523 13 STRETCH 7 2 1.0855359 -0.0000066 14 BEND 7 2 1 111.1146254 -0.0000208 15 TORSION 7 2 1 3 107.1428401 0.0045412 16 STRETCH 8 2 1.0852933 0.0000020 17 BEND 8 2 1 111.3132873 -0.0000202 18 TORSION 8 2 1 3 -13.6915805 0.0000067 MAXIMUM GRADIENT = 0.0000523 RMS GRADIENT = 0.0000189 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7733344603 -0.0033760476 0.0072935848 C 6.0 0.7733546949 0.0040264682 -0.0054458234 H 1.0 -1.1667093621 0.9614244278 0.3119465044 H 1.0 -1.1664430283 -0.2136458674 -0.9826703896 H 1.0 -1.1586417382 -0.7584870435 0.6849432398 H 1.0 1.1540461403 -0.4448982063 -0.9177356724 H 1.0 1.1740040097 -0.5670839331 0.8262400076 H 1.0 1.1635030479 1.0149462523 0.0552754007 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9229515 1.5467593 2 STRETCH 3 1 2.0513734 1.0855400 3 BEND 3 1 2 1.9395130 111.1259087 4 STRETCH 4 1 2.0517034 1.0857147 5 BEND 4 1 2 1.9342176 110.8225068 6 TORSION 4 1 2 3 2.0798915 119.1690035 7 STRETCH 5 1 2.0509087 1.0852941 8 BEND 5 1 2 1.9427992 111.3141918 9 TORSION 5 1 2 3 -2.1090797 -120.8413638 10 STRETCH 6 2 2.0516649 1.0856943 11 BEND 6 2 1 1.9343194 110.8283357 12 TORSION 6 2 1 3 -2.3333464 -133.6909012 13 STRETCH 7 2 2.0513656 1.0855359 14 BEND 7 2 1 1.9393161 111.1146254 15 TORSION 7 2 1 3 1.8699953 107.1428401 16 STRETCH 8 2 2.0509072 1.0852933 17 BEND 8 2 1 1.9427834 111.3132873 18 TORSION 8 2 1 3 -0.2389632 -13.6915805 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5467593 H 1 1.0855400 2 111.1259087 H 1 1.0857147 2 110.8225068 3 119.1690035 0 H 1 1.0852941 2 111.3141918 3 -120.8413638 0 H 2 1.0856943 1 110.8283357 3 -133.6909012 0 H 2 1.0855359 1 111.1146254 3 107.1428401 0 H 2 1.0852933 1 111.3132873 3 -13.6915805 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5467593 * 1.0855400 * 1.0857147 * 2 C 1.5467593 * 0.0000000 2.1865949 * 2.1829256 * 3 H 1.0855400 * 2.1865949 * 0.0000000 1.7483773 * 4 H 1.0857147 * 2.1829256 * 1.7483773 * 0.0000000 5 H 1.0852941 * 2.1887609 * 1.7599111 * 1.7543797 * 6 H 2.1829835 * 1.0856943 * 2.9792227 * 2.3328875 * 7 H 2.1864508 * 1.0855359 * 2.8424945 * 2.9790548 * 8 H 2.1887490 * 1.0852933 * 2.3449167 * 2.8311515 * H H H H 1 C 1.0852941 * 2.1829835 * 2.1864508 * 2.1887490 * 2 C 2.1887609 * 1.0856943 * 1.0855359 * 1.0852933 * 3 H 1.7599111 * 2.9792227 * 2.8424945 * 2.3449167 * 4 H 1.7543797 * 2.3328875 * 2.9790548 * 2.8311515 * 5 H 0.0000000 2.8311557 * 2.3447465 * 2.9889636 * 6 H 2.8311557 * 0.0000000 1.7483646 * 1.7544189 * 7 H 2.3447465 * 1.7483646 * 0.0000000 1.7599194 * 8 H 2.9889636 * 1.7544189 * 1.7599194 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1608527772 ELECTRONIC ENERGY = -120.4629858756 TOTAL ENERGY = -78.3021330984 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0344 -11.0340 -0.9781 -0.8136 -0.5717 A A A A A 1 C 1 S -0.698056 -0.704764 -0.165307 0.145605 -0.000350 2 C 1 S -0.030551 -0.022888 0.455080 -0.436845 0.001184 3 C 1 X -0.002537 0.003348 0.055452 0.148024 0.002046 4 C 1 Y -0.000025 0.000004 0.000410 0.000172 -0.377037 5 C 1 Z 0.000066 0.000016 -0.001373 -0.000056 0.130648 6 C 2 S 0.704041 -0.698785 -0.165311 -0.145601 0.000357 7 C 2 S 0.030745 -0.022627 0.455092 0.436832 -0.001210 8 C 2 X -0.002509 -0.003368 -0.055463 0.148006 0.001995 9 C 2 Y -0.000051 0.000021 -0.000953 -0.000439 -0.377237 10 C 2 Z -0.000007 0.000054 -0.000164 -0.001790 0.130141 11 H 3 S 0.005025 0.004918 0.112461 -0.168948 -0.251368 12 H 4 S 0.005032 0.004921 0.112721 -0.168683 -0.037701 13 H 5 S 0.005024 0.004913 0.112450 -0.168799 0.289080 14 H 6 S -0.005074 0.004878 0.112727 0.168689 0.038092 15 H 7 S -0.005067 0.004875 0.112470 0.168935 0.251138 16 H 8 S -0.005065 0.004870 0.112452 0.168793 -0.289267 6 7 8 9 10 -0.5697 -0.4710 -0.4602 -0.4574 0.6344 A A A A A 1 C 1 S 0.000534 0.022563 0.000695 0.000242 0.001424 2 C 1 S -0.001990 -0.095934 -0.002895 -0.000828 -0.009159 3 C 1 X -0.001270 -0.539688 -0.012264 -0.001763 0.001564 4 C 1 Y -0.128312 -0.009250 0.388276 -0.132214 -0.203424 5 C 1 Z -0.378561 0.005282 -0.128768 -0.388242 -0.685952 6 C 2 S 0.000533 0.022557 0.000695 -0.000187 0.001267 7 C 2 S -0.001988 -0.095913 -0.002895 0.000595 -0.008252 8 C 2 X -0.003677 0.539668 0.012295 0.004450 -0.011587 9 C 2 Y -0.132946 0.008033 -0.385256 0.134866 -0.263731 10 C 2 Z -0.376990 -0.008627 0.137449 0.387268 -0.664909 11 H 3 S -0.186966 0.138209 0.314561 -0.233573 0.411858 12 H 4 S 0.312820 0.141830 0.047306 0.386972 -0.700781 13 H 5 S -0.125926 0.150529 -0.353579 -0.152004 0.301331 14 H 6 S 0.312803 0.142606 0.048778 -0.386458 -0.700632 15 H 7 S -0.187323 0.137751 0.313657 0.235031 0.412507 16 H 8 S -0.125584 0.150216 -0.354129 0.150946 0.300512 11 12 13 14 15 0.6380 0.6799 0.7361 0.7883 0.8073 A A A A A 1 C 1 S -0.003475 0.105375 0.149331 -0.172764 0.018477 2 C 1 S 0.020380 -0.606399 -0.967845 1.105111 -0.118286 3 C 1 X 0.020952 -0.966421 0.444797 -0.255844 0.017854 4 C 1 Y -0.690634 -0.020954 0.011708 0.030055 0.240947 5 C 1 Z 0.197169 0.001950 0.003956 0.078217 0.813214 6 C 2 S 0.003479 -0.105319 0.149387 0.172748 -0.018499 7 C 2 S -0.020410 0.606042 -0.968186 -1.105009 0.118442 8 C 2 X 0.021367 -0.966444 -0.444309 -0.256775 0.007441 9 C 2 Y -0.664968 -0.013198 -0.004958 -0.024437 -0.310464 10 C 2 Z 0.271325 0.023528 0.015346 -0.076915 -0.789521 11 H 3 S 0.580019 -0.021206 0.511326 -0.589601 -0.331980 12 H 4 S 0.054148 -0.042103 0.526108 -0.476000 0.751099 13 H 5 S -0.643295 -0.046929 0.526032 -0.572161 -0.253825 14 H 6 S -0.055014 0.043216 0.526025 0.475828 -0.751030 15 H 7 S -0.579503 0.020989 0.511439 0.589092 0.334488 16 H 8 S 0.643677 0.046598 0.526114 0.572671 0.251028 16 0.8123 A 1 C 1 S 0.001462 2 C 1 S -0.009522 3 C 1 X 0.009330 4 C 1 Y -0.817933 5 C 1 Z 0.252285 6 C 2 S 0.001715 7 C 2 S -0.011140 8 C 2 X -0.009661 9 C 2 Y 0.800080 10 C 2 Z -0.304376 11 H 3 S 0.584895 12 H 4 S 0.059411 13 H 5 S -0.627634 14 H 6 S 0.063097 15 H 7 S 0.583950 16 H 8 S -0.628256 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1457930609 TWO ELECTRON ENERGY = 67.6828071853 NUCLEAR REPULSION ENERGY = 42.1608527772 ------------------ TOTAL ENERGY = -78.3021330984 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6828071853 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8225873187 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1608527772 ------------------ TOTAL POTENTIAL ENERGY = -155.9789273563 TOTAL KINETIC ENERGY = 77.6767942578 VIRIAL RATIO (V/T) = 2.0080505233 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.992845 1.010134 0.718815 0.577606 0.556191 2 1.009938 0.993041 0.718846 0.577567 0.556249 3 -0.000459 -0.000533 0.093577 0.141077 0.189559 4 -0.000459 -0.000534 0.094141 0.140648 0.004208 5 -0.000460 -0.000533 0.093439 0.140704 0.249980 6 -0.000468 -0.000526 0.094147 0.140654 0.004297 7 -0.000468 -0.000525 0.093593 0.141052 0.189213 8 -0.000468 -0.000524 0.093441 0.140692 0.250303 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.556822 0.836855 0.463613 0.464067 2 0.556937 0.836863 0.463541 0.463973 3 0.103838 0.050520 0.234655 0.128807 4 0.291828 0.053118 0.005409 0.352965 5 0.047402 0.059503 0.296404 0.054251 6 0.291791 0.053676 0.005747 0.351995 7 0.104236 0.050199 0.233306 0.130433 8 0.047146 0.059265 0.297325 0.053507 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18242 1.01216 3 C 1 X 0.96196 0.99769 4 C 1 Y 1.01992 1.04505 5 C 1 Z 1.02064 1.04594 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18242 1.01216 8 C 2 X 0.96196 0.99770 9 C 2 Y 1.01962 1.04471 10 C 2 Z 1.02094 1.04629 11 H 3 S 0.94104 0.97129 12 H 4 S 0.94132 0.97154 13 H 5 S 0.94069 0.97102 14 H 6 S 0.94131 0.97153 15 H 7 S 0.94104 0.97129 16 H 8 S 0.94069 0.97101 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7225514 2 0.3589332 4.7225453 3 0.3851887 -0.0200876 0.6239783 4 0.3849999 -0.0202466 -0.0226352 0.6251763 5 0.3856034 -0.0199889 -0.0219352 -0.0222876 0.6227894 6 -0.0202423 0.3850101 0.0015812 -0.0062386 0.0009736 7 -0.0200954 0.3851873 0.0009525 0.0015819 -0.0060049 8 -0.0199892 0.3856032 -0.0060024 0.0009737 0.0015412 6 7 8 6 0.6251510 7 -0.0226362 0.6239880 8 -0.0222858 -0.0219327 0.6227781 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176950 -0.176950 6.086158 -0.086158 2 C 6.176956 -0.176956 6.086161 -0.086161 3 H 0.941040 0.058960 0.971292 0.028708 4 H 0.941324 0.058676 0.971536 0.028464 5 H 0.940691 0.059309 0.971018 0.028982 6 H 0.941313 0.058687 0.971529 0.028471 7 H 0.941040 0.058960 0.971292 0.028708 8 H 0.940686 0.059314 0.971014 0.028986 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.547 1.004 1 3 1.086 0.985 1 4 1.086 0.986 1 5 1.085 0.985 2 6 1.086 0.986 2 7 1.086 0.985 2 8 1.085 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.996 0.996 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000021 -0.001665 -0.004742 0.005026 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.14% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3021330984 4.757088088E-05-1.384547528E-03 2.527909156E-03 2.415935796E-06 2.638540166E-03 1.064596720E-03-3.280683447E-05 7.004105583E-04-2.265981408E-03 5.209084017E-06 1.831253873E-05-8.859466133E-06 1.311348751E-06-3.866196938E-06-3.110325464E-07 -1.679549894E-06-1.881126444E-05 2.349792316E-05-1.358098072E-05-1.955243435E-03 -1.344769895E-03-8.439885023E-06 5.205161486E-06 3.918003266E-06 -2.054620913E-05-1.664533677E-03-4.742254565E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.12% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 47.13609 COORD 2= 0.00000 HAS ENERGY VALUE -78.3021330984 C -0.7733344603 -0.0033760476 0.0072935848 C 0.7733546949 0.0040264682 -0.0054458234 H -1.1667093621 0.9614244278 0.3119465044 H -1.1664430283 -0.2136458674 -0.9826703896 H -1.1586417382 -0.7584870435 0.6849432398 H 1.1540461403 -0.4448982063 -0.9177356724 H 1.1740040097 -0.5670839331 0.8262400076 H 1.1635030479 1.0149462523 0.0552754007 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.10560302 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00689721 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00010307 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.9234238 110.2040640 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7663904474 -0.0008546235 -0.0010645324 C 6.0 0.7640060459 0.0532589984 0.0285380953 H 1.0 -1.2069677187 0.8609340146 0.5512672492 H 1.0 -1.1467775984 0.0325420648 -1.0480177638 H 1.0 -1.1419445243 -0.9381965282 0.4702607255 H 1.0 1.2045845911 -0.8087801657 -0.5234015850 H 1.0 1.1799357892 -0.7610701449 0.6655555889 H 1.0 1.1395601228 0.9906009031 -0.4427871626 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.9234238 110.2040640 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 110.2040640 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.09% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04774837E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9098 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 271.36%, TOTAL = 95.23% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.156214484 -78.156214484 0.116912644 0.062509211 0.000000000 1.000000000 2 1 0 -78.191946850 -0.035732367 0.076343836 0.020885590 0.000000000 1.000000000 3 2 0 -78.197993032 -0.006046182 0.006643963 0.002244517 0.000000000 1.000000000 4 3 0 -78.198111763 -0.000118730 0.004510464 0.001118001 0.000000000 1.000000000 5 4 0 -78.198137189 -0.000025427 0.000603948 0.000167388 0.000000000 1.000000000 6 5 0 -78.198137723 -0.000000534 0.000214324 0.000052165 0.000000000 1.000000000 7 6 0 -78.198137785 -0.000000062 0.000016725 0.000008361 0.000000000 1.000000000 8 7 0 -78.198137787 -0.000000001 0.000008332 0.000002996 0.000000000 1.000000000 9 8 0 -78.198137787 0.000000000 0.000000888 0.000000303 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1981377866 AFTER 9 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.10% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 915.51%, TOTAL = 95.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.21% NSERCH= 0 ENERGY= -78.1981378 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0237108 0.0038374 0.0010827 2 C 6.0 -0.0191060 0.0925026 0.0445813 3 H 1.0 -0.0090389 0.0182321 0.0109137 4 H 1.0 -0.0054964 -0.0007518 -0.0217434 5 H 1.0 -0.0071348 -0.0203011 0.0103222 6 H 1.0 0.0338272 -0.0307591 0.0933199 7 H 1.0 -0.0023011 -0.0851339 -0.0940424 8 H 1.0 -0.0144608 0.0223738 -0.0444340 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0020861 2 STRETCH 3 1 1.1143870 0.0230822 3 BEND 3 1 2 110.9854990 -0.0002029 4 STRETCH 4 1 1.1144150 0.0222807 5 BEND 4 1 2 110.9869450 -0.0046041 6 TORSION 4 1 2 3 119.9932530 0.0030083 7 STRETCH 5 1 1.1143600 0.0238465 8 BEND 5 1 2 110.9948120 -0.0020235 9 TORSION 5 1 2 3 -120.0061940 0.0001336 10 STRETCH 6 2 1.1143870 -0.0090524 11 BEND 6 2 1 110.9854990 0.0851642 12 TORSION 6 2 1 3 179.9743770 -0.1873742 13 STRETCH 7 2 1.1144150 0.0075943 14 BEND 7 2 1 110.9869450 -0.0222051 15 TORSION 7 2 1 3 110.2040640 0.2481526 16 STRETCH 8 2 1.1143600 0.0327398 17 BEND 8 2 1 110.9948120 -0.0592033 18 TORSION 8 2 1 3 -59.9938060 -0.0563601 MAXIMUM GRADIENT = 0.1873742 RMS GRADIENT = 0.0539469 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.930692 TRIM/QA LAMBDA FOR NON-TS MODES = -0.51543461 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01120339 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00005385 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.19% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665338981 -0.0057566543 -0.0032236078 C 6.0 0.7647399646 0.0512278414 0.0381180436 H 1.0 -1.2071846281 0.8727491946 0.4906724008 H 1.0 -1.1388113899 -0.0254969452 -1.0386284152 H 1.0 -1.1440435091 -0.9034979868 0.5069875005 H 1.0 1.0918918290 -0.7249585456 -0.7001368552 H 1.0 1.2038526639 -0.7130019290 0.7122734461 H 1.0 1.2156550939 0.9527886379 -0.3866500896 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8967449 1.5328914 2 STRETCH 3 1 2.0785947 1.0999449 3 BEND 3 1 2 1.9373374 111.0012539 4 STRETCH 4 1 2.0795947 1.1004741 5 BEND 4 1 2 1.9433265 111.3444042 6 TORSION 4 1 2 3 2.0903472 119.7680714 7 STRETCH 5 1 2.0776405 1.0994400 8 BEND 5 1 2 1.9399669 111.1519133 9 TORSION 5 1 2 3 -2.0946777 -120.0161909 10 STRETCH 6 2 2.1165894 1.1200509 11 BEND 6 2 1 1.8216596 104.3734069 12 TORSION 6 2 1 3 -2.8972454 -165.9999337 13 STRETCH 7 2 2.0969597 1.1096633 14 BEND 7 2 1 1.9671770 112.7109415 15 TORSION 7 2 1 3 1.9234238 110.2040640 16 STRETCH 8 2 2.0671257 1.0938758 17 BEND 8 2 1 2.0174490 115.5913102 18 TORSION 8 2 1 3 -0.9734579 -55.7750307 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5328914 H 1 1.0999449 2 111.0012539 H 1 1.1004741 2 111.3444042 3 119.7680714 0 H 1 1.0994400 2 111.1519133 3 -120.0161909 0 H 2 1.1200509 1 104.3734069 3 -165.9999337 0 H 2 1.1096633 1 112.7109415 3 110.2040640 0 H 2 1.0938758 1 115.5913102 3 -55.7750307 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5328914 * 1.0999449 * 1.1004741 * 2 C 1.5328914 * 0.0000000 2.1836184 * 2.1883275 * 3 H 1.0999449 * 2.1836184 * 0.0000000 1.7749034 * 4 H 1.1004741 * 2.1883275 * 1.7749034 * 0.0000000 5 H 1.0994400 * 2.1851303 * 1.7774440 * 1.7775944 * 6 H 2.1110864 * 1.1200509 * 3.0424413 2.3621727 * 7 H 2.2123641 * 1.1096633 * 2.8942727 * 3.0043960 8 H 2.2349269 * 1.0938758 * 2.5780329 * 2.6316593 * H H H H 1 C 1.0994400 * 2.1110864 * 2.2123641 * 2.2349269 * 2 C 2.1851303 * 1.1200509 * 1.1096633 * 1.0938758 * 3 H 1.7774440 * 3.0424413 2.8942727 * 2.5780329 * 4 H 1.7775944 * 2.3621727 * 3.0043960 2.6316593 * 5 H 0.0000000 2.5472401 * 2.3645396 * 3.1325015 6 H 2.5472401 * 0.0000000 1.4168913 * 1.7112647 * 7 H 2.3645396 * 1.4168913 * 0.0000000 1.9956529 * 8 H 3.1325015 1.7112647 * 1.9956529 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.18% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06327723E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9097 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 6.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.11% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.246454546 -78.246454546 0.041313578 0.013077033 0.000000000 1.000000000 2 1 0 -78.249706025 -0.003251479 0.019408102 0.004143217 0.000000000 1.000000000 3 2 0 -78.250079634 -0.000373609 0.000549702 0.000307076 0.000000000 1.000000000 4 3 0 -78.250080737 -0.000001104 0.000208867 0.000103482 0.000000000 1.000000000 5 4 0 -78.250080833 -0.000000095 0.000020483 0.000008609 0.000000000 1.000000000 6 5 0 -78.250080834 -0.000000001 0.000005029 0.000001941 0.000000000 1.000000000 7 6 0 -78.250080834 0.000000000 0.000000720 0.000000219 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2500808336 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 288.99%, TOTAL = 95.26% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.15% NSERCH= 1 ENERGY= -78.2500808 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0179091 -0.0124519 -0.0091884 2 C 6.0 -0.0220432 0.1111802 0.0689637 3 H 1.0 -0.0023910 0.0100245 0.0040145 4 H 1.0 -0.0050072 -0.0016017 -0.0111871 5 H 1.0 -0.0053612 -0.0094115 0.0057065 6 H 1.0 0.0218596 -0.0307440 0.0296417 7 H 1.0 0.0001432 -0.0668615 -0.0498927 8 H 1.0 -0.0051093 -0.0001341 -0.0380582 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5328914 -0.0043573 2 STRETCH 3 1 1.0999449 0.0107669 3 BEND 3 1 2 111.0012539 -0.0043443 4 STRETCH 4 1 1.1004741 0.0122483 5 BEND 4 1 2 111.3444042 0.0020210 6 TORSION 4 1 2 3 119.7680714 0.0026167 7 STRETCH 5 1 1.0994400 0.0121740 8 BEND 5 1 2 111.1519133 0.0025812 9 TORSION 5 1 2 3 -120.0161909 0.0007111 10 STRETCH 6 2 1.1200509 0.0081526 11 BEND 6 2 1 104.3734069 0.0425399 12 TORSION 6 2 1 3 -165.9999337 -0.0877404 13 STRETCH 7 2 1.1096633 0.0157931 14 BEND 7 2 1 112.7109415 -0.0222445 15 TORSION 7 2 1 3 110.2040640 0.1571229 16 STRETCH 8 2 1.0938758 0.0125619 17 BEND 8 2 1 115.5913102 -0.0264985 18 TORSION 8 2 1 3 -55.7750307 -0.0632892 MAXIMUM GRADIENT = 0.0877404 RMS GRADIENT = 0.0294904 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0519430469 PREDICTED ENERGY CHANGE WAS -0.0575129048 RATIO= 0.903 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.559540 TRIM/QA LAMBDA FOR NON-TS MODES = -0.02421174 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01974015 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00013632 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.14% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7730595913 -0.0067484529 -0.0051724898 C 6.0 0.7693587794 0.0325618507 0.0324359084 H 1.0 -1.2286094222 0.8977265497 0.3805602601 H 1.0 -1.1114689217 -0.1150722197 -1.0243281649 H 1.0 -1.1305764254 -0.8351007527 0.5876632032 H 1.0 0.9232299326 -0.6214268892 -0.8258511998 H 1.0 1.3026549721 -0.5921541144 0.7153946209 H 1.0 1.2888347998 0.9586717879 -0.1580595150 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9165608 1.5433775 2 STRETCH 3 1 2.0478829 1.0836930 3 BEND 3 1 2 1.9716182 112.9653997 4 STRETCH 4 1 2.0396206 1.0793207 5 BEND 4 1 2 1.9165543 109.8104711 6 TORSION 4 1 2 3 2.0773808 119.0251501 7 STRETCH 5 1 2.0400641 1.0795555 8 BEND 5 1 2 1.9146597 109.7019189 9 TORSION 5 1 2 3 -2.0995357 -120.2945336 10 STRETCH 6 2 2.0597446 1.0899699 11 BEND 6 2 1 1.6776113 96.1200472 12 TORSION 6 2 1 3 -2.6311844 -150.7557640 13 STRETCH 7 2 2.0186552 1.0682263 14 BEND 7 2 1 2.0939433 119.9741130 15 TORSION 7 2 1 3 1.9234238 110.2040640 16 STRETCH 8 2 2.0386488 1.0788065 17 BEND 8 2 1 2.0930003 119.9200829 18 TORSION 8 2 1 3 -0.6278567 -35.9735400 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5433775 H 1 1.0836930 2 112.9653997 H 1 1.0793207 2 109.8104711 3 119.0251501 0 H 1 1.0795555 2 109.7019189 3 -120.2945336 0 H 2 1.0899699 1 96.1200472 3 -150.7557640 0 H 2 1.0682263 1 119.9741130 3 110.2040640 0 H 2 1.0788065 1 119.9200829 3 -35.9735400 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5433775 * 1.0836930 * 1.0793207 * 2 C 1.5433775 * 0.0000000 2.2048985 * 2.1624197 * 3 H 1.0836930 * 2.2048985 * 0.0000000 1.7358556 * 4 H 1.0793207 * 2.1624197 * 1.7358556 * 0.0000000 5 H 1.0795555 * 2.1612195 * 1.7479109 * 1.7655941 * 6 H 1.9821053 * 1.0899699 * 2.8971828 * 2.1061310 * 7 H 2.2738750 * 1.0682263 * 2.9562067 * 3.0136749 8 H 2.2818456 * 1.0788065 * 2.5751410 * 2.7685385 * H H H H 1 C 1.0795555 * 1.9821053 * 2.2738750 * 2.2818456 * 2 C 2.1612195 * 1.0899699 * 1.0682263 * 1.0788065 * 3 H 1.7479109 * 2.8971828 * 2.9562067 * 2.5751410 * 4 H 1.7655941 * 2.1061310 * 3.0136749 2.7685385 * 5 H 0.0000000 2.5023589 * 2.4486636 * 3.1027847 6 H 2.5023589 * 0.0000000 1.5875323 * 1.7539454 * 7 H 2.4486636 * 1.5875323 * 0.0000000 1.7799365 * 8 H 3.1027847 1.7539454 * 1.7799365 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.13% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08843563E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9093 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 300.60%, TOTAL = 95.27% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.274864995 -78.274864995 0.040184368 0.020412489 0.000000000 1.000000000 2 1 0 -78.280762690 -0.005897695 0.017970518 0.006211841 0.000000000 1.000000000 3 2 0 -78.281332504 -0.000569814 0.000809154 0.000363873 0.000000000 1.000000000 4 3 0 -78.281334410 -0.000001905 0.000282441 0.000117452 0.000000000 1.000000000 5 4 0 -78.281334561 -0.000000151 0.000035584 0.000016504 0.000000000 1.000000000 6 5 0 -78.281334564 -0.000000003 0.000007481 0.000003243 0.000000000 1.000000000 7 6 0 -78.281334565 0.000000000 0.000000698 0.000000366 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2813345646 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.20% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.18% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 249.08%, TOTAL = 95.31% NSERCH= 2 ENERGY= -78.2813346 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0014841 -0.0240716 -0.0288541 2 C 6.0 0.0008225 0.0519293 0.0635088 3 H 1.0 0.0011137 -0.0017855 -0.0043476 4 H 1.0 0.0012605 0.0027425 0.0040242 5 H 1.0 0.0041163 0.0056628 0.0002633 6 H 1.0 -0.0198912 -0.0158396 0.0128970 7 H 1.0 0.0069504 -0.0103240 -0.0416063 8 H 1.0 0.0071119 -0.0083138 -0.0058853 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5433775 -0.0038542 2 STRETCH 3 1 1.0836930 -0.0035059 3 BEND 3 1 2 112.9653997 0.0009038 4 STRETCH 4 1 1.0793207 -0.0044703 5 BEND 4 1 2 109.8104711 0.0001895 6 TORSION 4 1 2 3 119.0251501 -0.0044225 7 STRETCH 5 1 1.0795555 -0.0055637 8 BEND 5 1 2 109.7019189 -0.0051761 9 TORSION 5 1 2 3 -120.2945336 0.0065662 10 STRETCH 6 2 1.0899699 -0.0034598 11 BEND 6 2 1 96.1200472 -0.0406005 12 TORSION 6 2 1 3 -150.7557640 -0.0415887 13 STRETCH 7 2 1.0682263 -0.0170930 14 BEND 7 2 1 119.9741130 0.0331119 15 TORSION 7 2 1 3 110.2040640 0.0636462 16 STRETCH 8 2 1.0788065 -0.0026732 17 BEND 8 2 1 119.9200829 0.0190187 18 TORSION 8 2 1 3 -35.9735400 -0.0137046 MAXIMUM GRADIENT = 0.0415887 RMS GRADIENT = 0.0174859 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0312537311 PREDICTED ENERGY CHANGE WAS -0.0329736788 RATIO= 0.948 NR STEP HAS LENGTH = 0.387125 RADIUS OF STEP TAKEN= 0.38713 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01238642 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003127 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7776961847 -0.0020891079 0.0049266804 C 6.0 0.7761190372 0.0133004371 0.0152603813 H 1.0 -1.2234757227 0.9345108782 0.3175600361 H 1.0 -1.1200106776 -0.2038636958 -0.9974466101 H 1.0 -1.1507444707 -0.7879372815 0.6466683152 H 1.0 1.0488562618 -0.4598844785 -0.9177790683 H 1.0 1.2204196414 -0.5970968074 0.7844068730 H 1.0 1.2437337925 0.9807800819 -0.0737733692 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9364942 1.5539258 2 STRETCH 3 1 2.0472621 1.0833645 3 BEND 3 1 2 1.9833681 113.6386228 4 STRETCH 4 1 2.0376159 1.0782599 5 BEND 4 1 2 1.9023179 108.9947848 6 TORSION 4 1 2 3 2.0901573 119.7571927 7 STRETCH 5 1 2.0427884 1.0809971 8 BEND 5 1 2 1.9265785 110.3848185 9 TORSION 5 1 2 3 -2.1290018 -121.9828154 10 STRETCH 6 2 2.0430484 1.0811347 11 BEND 6 2 1 1.8154061 104.0151101 12 TORSION 6 2 1 3 -2.3652003 -135.5159956 13 STRETCH 7 2 2.0366778 1.0777635 14 BEND 7 2 1 1.9947317 114.2897078 15 TORSION 7 2 1 3 1.9234238 110.2040640 16 STRETCH 8 2 2.0375835 1.0782428 17 BEND 8 2 1 2.0286107 116.2308296 18 TORSION 8 2 1 3 -0.4190170 -24.0079047 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5539258 H 1 1.0833645 2 113.6386228 H 1 1.0782599 2 108.9947848 3 119.7571927 0 H 1 1.0809971 2 110.3848185 3 -121.9828154 0 H 2 1.0811347 1 104.0151101 3 -135.5159956 0 H 2 1.0777635 1 114.2897078 3 110.2040640 0 H 2 1.0782428 1 116.2308296 3 -24.0079047 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5539258 * 1.0833645 * 1.0782599 * 2 C 1.5539258 * 0.0000000 2.2222495 * 2.1605656 * 3 H 1.0833645 * 2.2222495 * 0.0000000 1.7423674 * 4 H 1.0782599 * 2.1605656 * 1.7423674 * 0.0000000 5 H 1.0809971 * 2.1802433 * 1.7551153 * 1.7450503 * 6 H 2.0969636 * 1.0811347 * 2.9383488 * 2.1853781 * 7 H 2.2257786 * 1.0777635 * 2.9217106 * 2.9677008 * 8 H 2.2490897 * 1.0782428 * 2.4984806 * 2.8006858 * H H H H 1 C 1.0809971 * 2.0969636 * 2.2257786 * 2.2490897 * 2 C 2.1802433 * 1.0811347 * 1.0777635 * 1.0782428 * 3 H 1.7551153 * 2.9383488 * 2.9217106 * 2.4984806 * 4 H 1.7450503 * 2.1853781 * 2.9677008 * 2.8006858 * 5 H 0.0000000 2.7190729 * 2.3828158 * 3.0628293 6 H 2.7190729 * 0.0000000 1.7163036 * 1.6810227 * 7 H 2.3828158 * 1.7163036 * 0.0000000 1.7963052 * 8 H 3.0628293 1.6810227 * 1.7963052 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08380442E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.22% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.291650952 -78.291650952 0.049242076 0.018433490 0.000000000 1.000000000 2 1 0 -78.296171184 -0.004520232 0.021350844 0.005608908 0.000000000 1.000000000 3 2 0 -78.296655006 -0.000483822 0.000745113 0.000309334 0.000000000 1.000000000 4 3 0 -78.296655984 -0.000000978 0.000298322 0.000082931 0.000000000 1.000000000 5 4 0 -78.296656061 -0.000000077 0.000015111 0.000008566 0.000000000 1.000000000 6 5 0 -78.296656061 -0.000000001 0.000003606 0.000001738 0.000000000 1.000000000 7 6 0 -78.296656061 0.000000000 0.000000589 0.000000298 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2966560614 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 244.71%, TOTAL = 95.35% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% NSERCH= 3 ENERGY= -78.2966561 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0094573 -0.0067709 -0.0090438 2 C 6.0 0.0082646 0.0152365 0.0364332 3 H 1.0 -0.0017965 -0.0023005 -0.0036875 4 H 1.0 0.0038518 0.0004207 0.0053503 5 H 1.0 0.0021521 0.0024780 -0.0026864 6 H 1.0 -0.0077907 0.0077013 0.0021460 7 H 1.0 0.0001794 -0.0062117 -0.0129015 8 H 1.0 0.0045966 -0.0105535 -0.0156106 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5539258 0.0053777 2 STRETCH 3 1 1.0833645 -0.0023137 3 BEND 3 1 2 113.6386228 0.0061935 4 STRETCH 4 1 1.0782599 -0.0062753 5 BEND 4 1 2 108.9947848 -0.0039839 6 TORSION 4 1 2 3 119.7571927 0.0012730 7 STRETCH 5 1 1.0809971 -0.0041389 8 BEND 5 1 2 110.3848185 -0.0015624 9 TORSION 5 1 2 3 -121.9828154 -0.0010009 10 STRETCH 6 2 1.0811347 -0.0071881 11 BEND 6 2 1 104.0151101 -0.0125476 12 TORSION 6 2 1 3 -135.5159956 0.0117641 13 STRETCH 7 2 1.0777635 -0.0056151 14 BEND 7 2 1 114.2897078 0.0052330 15 TORSION 7 2 1 3 110.2040640 0.0239850 16 STRETCH 8 2 1.0782428 -0.0061869 17 BEND 8 2 1 116.2308296 0.0161787 18 TORSION 8 2 1 3 -24.0079047 -0.0303027 MAXIMUM GRADIENT = 0.0303027 RMS GRADIENT = 0.0099297 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0153214968 PREDICTED ENERGY CHANGE WAS -0.0123301425 RATIO= 1.243 GDIIS STEP HAS LENGTH = 0.334343 RADIUS OF STEP TAKEN= 0.33434 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01044394 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00008428 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.22% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7728015466 -0.0011369976 0.0090870032 C 6.0 0.7752369446 0.0024784467 -0.0061635212 H 1.0 -1.1749929056 0.9712628390 0.2676435960 H 1.0 -1.1563931104 -0.2642884486 -0.9730509748 H 1.0 -1.1570548891 -0.7419818866 0.7033401000 H 1.0 1.1196405411 -0.4126956434 -0.9581650954 H 1.0 1.1771962109 -0.5785594016 0.8253215401 H 1.0 1.1626062846 1.0102902135 0.1001015043 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9255187 1.5481178 2 STRETCH 3 1 2.0476914 1.0835916 3 BEND 3 1 2 1.9513137 111.8020379 4 STRETCH 4 1 2.0536256 1.0867319 5 BEND 4 1 2 1.9226321 110.1587060 6 TORSION 4 1 2 3 2.0866342 119.5553331 7 STRETCH 5 1 2.0514534 1.0855824 8 BEND 5 1 2 1.9410330 111.2130000 9 TORSION 5 1 2 3 -2.1349605 -122.3242284 10 STRETCH 6 2 2.0677528 1.0942076 11 BEND 6 2 1 1.8990813 108.8093454 12 TORSION 6 2 1 3 -2.2399175 -128.3378172 13 STRETCH 7 2 2.0619187 1.0911204 14 BEND 7 2 1 1.9386590 111.0769761 15 TORSION 7 2 1 3 1.9234238 110.2040640 16 STRETCH 8 2 2.0501846 1.0849110 17 BEND 8 2 1 1.9371762 110.9920225 18 TORSION 8 2 1 3 -0.1469352 -8.4187642 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5481178 H 1 1.0835916 2 111.8020379 H 1 1.0867319 2 110.1587060 3 119.5553331 0 H 1 1.0855824 2 111.2130000 3 -122.3242284 0 H 2 1.0942076 1 108.8093454 3 -128.3378172 0 H 2 1.0911204 1 111.0769761 3 110.2040640 0 H 2 1.0849110 1 110.9920225 3 -8.4187642 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5481178 * 1.0835916 * 1.0867319 * 2 C 1.5481178 * 0.0000000 2.1947460 * 2.1765180 * 3 H 1.0835916 * 2.1947460 * 0.0000000 1.7510728 * 4 H 1.0867319 * 2.1765180 * 1.7510728 * 0.0000000 5 H 1.0855824 * 2.1889194 * 1.7678690 * 1.7431232 * 6 H 2.1647850 * 1.0942076 * 2.9467424 * 2.2809155 * 7 H 2.1913801 * 1.0911204 * 2.8715409 * 2.9628616 * 8 H 2.1856514 * 1.0849110 * 2.3439205 * 2.8555149 * H H H H 1 C 1.0855824 * 2.1647850 * 2.1913801 * 2.1856514 * 2 C 2.1889194 * 1.0942076 * 1.0911204 * 1.0849110 * 3 H 1.7678690 * 2.9467424 * 2.8715409 * 2.3439205 * 4 H 1.7431232 * 2.2809155 * 2.9628616 * 2.8555149 * 5 H 0.0000000 2.8376700 * 2.3431420 * 2.9690373 * 6 H 2.8376700 * 0.0000000 1.7921071 * 1.7738836 * 7 H 2.3431420 * 1.7921071 * 0.0000000 1.7465967 * 8 H 2.9690373 * 1.7738836 * 1.7465967 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.21% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07669603E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 288.61%, TOTAL = 95.35% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.297387087 -78.297387087 0.041671483 0.015521649 0.000000000 1.000000000 2 1 0 -78.300843083 -0.003455996 0.018750931 0.005231896 0.000000000 1.000000000 3 2 0 -78.301235673 -0.000392590 0.000773622 0.000385133 0.000000000 1.000000000 4 3 0 -78.301236683 -0.000001010 0.000293355 0.000064263 0.000000000 1.000000000 5 4 0 -78.301236745 -0.000000063 0.000009682 0.000005434 0.000000000 1.000000000 6 5 0 -78.301236746 0.000000000 0.000002870 0.000001451 0.000000000 1.000000000 7 6 0 -78.301236746 0.000000000 0.000000322 0.000000216 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3012367457 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.18% NSERCH= 4 ENERGY= -78.3012367 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003927 0.0047424 0.0045821 2 C 6.0 0.0024126 0.0025279 0.0011845 3 H 1.0 0.0006224 -0.0004107 -0.0032141 4 H 1.0 0.0002199 -0.0020534 -0.0005059 5 H 1.0 0.0002683 -0.0022847 -0.0020502 6 H 1.0 -0.0041021 -0.0020282 -0.0104134 7 H 1.0 0.0008035 0.0004512 0.0068117 8 H 1.0 -0.0006171 -0.0009446 0.0036053 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5481178 -0.0015148 2 STRETCH 3 1 1.0835916 -0.0013665 3 BEND 3 1 2 111.8020379 -0.0003210 4 STRETCH 4 1 1.0867319 0.0008768 5 BEND 4 1 2 110.1587060 -0.0011424 6 TORSION 4 1 2 3 119.5553331 0.0035768 7 STRETCH 5 1 1.0855824 0.0001531 8 BEND 5 1 2 111.2130000 -0.0007448 9 TORSION 5 1 2 3 -122.3242284 -0.0058446 10 STRETCH 6 2 1.0942076 0.0085385 11 BEND 6 2 1 108.8093454 -0.0147601 12 TORSION 6 2 1 3 -128.3378172 0.0045988 13 STRETCH 7 2 1.0911204 0.0052465 14 BEND 7 2 1 111.0769761 -0.0025398 15 TORSION 7 2 1 3 110.2040640 -0.0082090 16 STRETCH 8 2 1.0849110 -0.0007447 17 BEND 8 2 1 110.9920225 -0.0008521 18 TORSION 8 2 1 3 -8.4187642 0.0070444 MAXIMUM GRADIENT = 0.0147601 RMS GRADIENT = 0.0050037 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0045806842 PREDICTED ENERGY CHANGE WAS -0.0052438996 RATIO= 0.874 GDIIS STEP HAS LENGTH = 0.067327 RADIUS OF STEP TAKEN= 0.06733 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00049831 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.17% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7746905591 -0.0032737015 0.0084601479 C 6.0 0.7735736427 0.0025009711 -0.0058959221 H 1.0 -1.1759483104 0.9683512611 0.2770543584 H 1.0 -1.1656456715 -0.2426754482 -0.9758580132 H 1.0 -1.1615591723 -0.7345396303 0.7105766434 H 1.0 1.1578684209 -0.4126353093 -0.9322426537 H 1.0 1.1894455904 -0.5789823946 0.8097424221 H 1.0 1.1691380750 1.0096823670 0.0801955139 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9259414 1.5483415 2 STRETCH 3 1 2.0503360 1.0849911 3 BEND 3 1 2 1.9484740 111.6393347 4 STRETCH 4 1 2.0519340 1.0858367 5 BEND 4 1 2 1.9309830 110.6371745 6 TORSION 4 1 2 3 2.0729233 118.7697592 7 STRETCH 5 1 2.0504920 1.0850736 8 BEND 5 1 2 1.9444635 111.4095506 9 TORSION 5 1 2 3 -2.1123613 -121.0293899 10 STRETCH 6 2 2.0511485 1.0854211 11 BEND 6 2 1 1.9396219 111.1321512 12 TORSION 6 2 1 3 -2.2606188 -129.5239186 13 STRETCH 7 2 2.0495805 1.0845913 14 BEND 7 2 1 1.9545947 111.9900248 15 TORSION 7 2 1 3 1.9234238 110.2040640 16 STRETCH 8 2 2.0512865 1.0854940 17 BEND 8 2 1 1.9467035 111.5378963 18 TORSION 8 2 1 3 -0.1767294 -10.1258470 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5483415 H 1 1.0849911 2 111.6393347 H 1 1.0858367 2 110.6371745 3 118.7697592 0 H 1 1.0850736 2 111.4095506 3 -121.0293899 0 H 2 1.0854211 1 111.1321512 3 -129.5239186 0 H 2 1.0845913 1 111.9900248 3 110.2040640 0 H 2 1.0854940 1 111.5378963 3 -10.1258470 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5483415 * 1.0849911 * 1.0858367 * 2 C 1.5483415 * 0.0000000 2.1939835 * 2.1820883 * 3 H 1.0849911 * 2.1939835 * 0.0000000 1.7425502 * 4 H 1.0858367 * 2.1820883 * 1.7425502 * 0.0000000 5 H 1.0850736 * 2.1911871 * 1.7572666 * 1.7567040 * 6 H 2.1879860 * 1.0854211 * 2.9692126 * 2.3301301 * 7 H 2.1980274 * 1.0845913 * 2.8762973 * 2.9745464 * 8 H 2.1931018 * 1.0854940 * 2.3536975 * 2.8521683 * H H H H 1 C 1.0850736 * 2.1879860 * 2.1980274 * 2.1931018 * 2 C 2.1911871 * 1.0854211 * 1.0845913 * 1.0854940 * 3 H 1.7572666 * 2.9692126 * 2.8762973 * 2.3536975 * 4 H 1.7567040 * 2.3301301 * 2.9745464 * 2.8521683 * 5 H 0.0000000 2.8604584 * 2.3582314 * 2.9785635 * 6 H 2.8604584 * 0.0000000 1.7501944 * 1.7458939 * 7 H 2.3582314 * 1.7501944 * 0.0000000 1.7482868 * 8 H 2.9785635 * 1.7458939 * 1.7482868 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.16% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07747387E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 282.96%, TOTAL = 95.30% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301739104 -78.301739104 0.005389334 0.002258680 0.000000000 1.000000000 2 1 0 -78.301816569 -0.000077466 0.002267932 0.000654136 0.000000000 1.000000000 3 2 0 -78.301823669 -0.000007100 0.000126195 0.000084477 0.000000000 1.000000000 4 3 0 -78.301823729 -0.000000060 0.000041148 0.000018462 0.000000000 1.000000000 5 4 0 -78.301823732 -0.000000004 0.000003311 0.000001965 0.000000000 1.000000000 6 5 0 -78.301823732 0.000000000 0.000000592 0.000000298 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3018237325 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.20% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 244.32%, TOTAL = 95.33% NSERCH= 5 ENERGY= -78.3018237 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0006872 -0.0005679 0.0032701 2 C 6.0 -0.0020335 -0.0018375 0.0014099 3 H 1.0 -0.0012826 -0.0003976 -0.0028792 4 H 1.0 -0.0000354 0.0012021 -0.0003577 5 H 1.0 -0.0000122 0.0004169 0.0001214 6 H 1.0 0.0008561 0.0014343 0.0000012 7 H 1.0 0.0016765 0.0006495 -0.0015829 8 H 1.0 0.0015183 -0.0008997 0.0000172 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5483415 0.0020163 2 STRETCH 3 1 1.0849911 -0.0005945 3 BEND 3 1 2 111.6393347 0.0032569 4 STRETCH 4 1 1.0858367 0.0000720 5 BEND 4 1 2 110.6371745 0.0000049 6 TORSION 4 1 2 3 118.7697592 -0.0024054 7 STRETCH 5 1 1.0850736 -0.0001981 8 BEND 5 1 2 111.4095506 0.0001853 9 TORSION 5 1 2 3 -121.0293899 0.0007176 10 STRETCH 6 2 1.0854211 -0.0002465 11 BEND 6 2 1 111.1321512 0.0020896 12 TORSION 6 2 1 3 -129.5239186 0.0024882 13 STRETCH 7 2 1.0845913 -0.0008957 14 BEND 7 2 1 111.9900248 0.0044847 15 TORSION 7 2 1 3 110.2040640 0.0007308 16 STRETCH 8 2 1.0854940 -0.0002802 17 BEND 8 2 1 111.5378963 0.0035673 18 TORSION 8 2 1 3 -10.1258470 0.0002130 MAXIMUM GRADIENT = 0.0044847 RMS GRADIENT = 0.0019118 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005869868 PREDICTED ENERGY CHANGE WAS -0.0006787897 RATIO= 0.865 GDIIS STEP HAS LENGTH = 0.030713 RADIUS OF STEP TAKEN= 0.03071 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007830 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000037 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7728797687 -0.0037555143 0.0080773460 C 6.0 0.7728930279 0.0037801092 -0.0054896318 H 1.0 -1.1628930423 0.9714832501 0.2839173664 H 1.0 -1.1639301108 -0.2436039847 -0.9755225201 H 1.0 -1.1587075737 -0.7389709032 0.7066165065 H 1.0 1.1506133239 -0.4194461627 -0.9296080742 H 1.0 1.1760717233 -0.5852979648 0.8110069663 H 1.0 1.1586878040 1.0155429949 0.0727783549 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9212345 1.5458507 2 STRETCH 3 1 2.0521492 1.0859506 3 BEND 3 1 2 1.9358270 110.9147193 4 STRETCH 4 1 2.0509548 1.0853186 5 BEND 4 1 2 1.9320150 110.6963081 6 TORSION 4 1 2 3 2.0792741 119.1336276 7 STRETCH 5 1 2.0504719 1.0850630 8 BEND 5 1 2 1.9439095 111.3778091 9 TORSION 5 1 2 3 -2.1110335 -120.9533108 10 STRETCH 6 2 2.0491011 1.0843376 11 BEND 6 2 1 1.9325355 110.7261271 12 TORSION 6 2 1 3 -2.2751989 -130.3592946 13 STRETCH 7 2 2.0494886 1.0845426 14 BEND 7 2 1 1.9417197 111.2523456 15 TORSION 7 2 1 3 1.9234238 110.2040641 16 STRETCH 8 2 2.0515739 1.0856462 17 BEND 8 2 1 1.9382625 111.0542629 18 TORSION 8 2 1 3 -0.1911993 -10.9549134 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5458507 H 1 1.0859506 2 110.9147193 H 1 1.0853186 2 110.6963081 3 119.1336276 0 H 1 1.0850630 2 111.3778091 3 -120.9533108 0 H 2 1.0843376 1 110.7261271 3 -130.3592946 0 H 2 1.0845426 1 111.2523456 3 110.2040641 0 H 2 1.0856462 1 111.0542629 3 -10.9549134 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5458507 * 1.0859506 * 1.0853186 * 2 C 1.5458507 * 0.0000000 2.1834545 * 2.1802400 * 3 H 1.0859506 * 2.1834545 * 0.0000000 1.7500363 * 4 H 1.0853186 * 2.1802400 * 1.7500363 * 0.0000000 5 H 1.0850630 * 2.1885738 * 1.7619153 * 1.7535699 * 6 H 2.1798803 * 1.0843376 * 2.9596690 * 2.3216675 * 7 H 2.1866183 * 1.0845426 * 2.8586968 * 2.9637900 * 8 H 2.1849734 * 1.0856462 * 2.3315786 * 2.8423476 * H H H H 1 C 1.0850630 * 2.1798803 * 2.1866183 * 2.1849734 * 2 C 2.1885738 * 1.0843376 * 1.0845426 * 1.0856462 * 3 H 1.7619153 * 2.9596690 * 2.8586968 * 2.3315786 * 4 H 1.7535699 * 2.3216675 * 2.9637900 * 2.8423476 * 5 H 0.0000000 2.8482082 * 2.3421586 * 2.9749607 * 6 H 2.8482082 * 0.0000000 1.7486840 * 1.7504393 * 7 H 2.3421586 * 1.7486840 * 0.0000000 1.7629451 * 8 H 2.9749607 * 1.7504393 * 1.7629451 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07965152E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301879755 -78.301879755 0.001949245 0.000974223 0.000000000 1.000000000 2 1 0 -78.301893425 -0.000013670 0.000783813 0.000298539 0.000000000 1.000000000 3 2 0 -78.301894679 -0.000001254 0.000033518 0.000023350 0.000000000 1.000000000 4 3 0 -78.301894685 -0.000000006 0.000013992 0.000007122 0.000000000 1.000000000 5 4 0 -78.301894686 0.000000000 0.000001296 0.000000560 0.000000000 1.000000000 6 5 0 -78.301894686 0.000000000 0.000000239 0.000000102 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3018946855 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.18% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 847.31%, TOTAL = 95.37% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% NSERCH= 6 ENERGY= -78.3018947 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003202 -0.0015576 0.0023382 2 C 6.0 0.0001333 0.0005865 0.0019904 3 H 1.0 0.0004980 0.0013175 -0.0020085 4 H 1.0 0.0005248 -0.0000475 0.0001278 5 H 1.0 0.0002156 -0.0002406 -0.0003708 6 H 1.0 -0.0006660 0.0009489 0.0007520 7 H 1.0 -0.0005757 -0.0016487 -0.0018490 8 H 1.0 -0.0004502 0.0006414 -0.0009800 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5458507 -0.0015552 2 STRETCH 3 1 1.0859506 0.0004942 3 BEND 3 1 2 110.9147193 -0.0015343 4 STRETCH 4 1 1.0853186 -0.0002944 5 BEND 4 1 2 110.6963081 -0.0009195 6 TORSION 4 1 2 3 119.1336276 0.0001528 7 STRETCH 5 1 1.0850630 -0.0001524 8 BEND 5 1 2 111.3778091 -0.0003570 9 TORSION 5 1 2 3 -120.9533108 -0.0008287 10 STRETCH 6 2 1.0843376 -0.0012432 11 BEND 6 2 1 110.7261271 -0.0004994 12 TORSION 6 2 1 3 -130.3592946 0.0010574 13 STRETCH 7 2 1.0845426 -0.0007106 14 BEND 7 2 1 111.2523456 -0.0006816 15 TORSION 7 2 1 3 110.2040641 0.0046212 16 STRETCH 8 2 1.0856462 0.0003672 17 BEND 8 2 1 111.0542629 -0.0012538 18 TORSION 8 2 1 3 -10.9549134 -0.0019769 MAXIMUM GRADIENT = 0.0019769 RMS GRADIENT = 0.0009518 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000709530 PREDICTED ENERGY CHANGE WAS -0.0001038793 RATIO= 0.683 GDIIS STEP HAS LENGTH = 0.010968 RADIUS OF STEP TAKEN= 0.01097 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001221 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000003 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.27% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7734891679 -0.0037035612 0.0080372511 C 6.0 0.7737600140 0.0039707577 -0.0060980198 H 1.0 -1.1670891530 0.9698391691 0.2826213736 H 1.0 -1.1679842138 -0.2448688776 -0.9741808518 H 1.0 -1.1604264098 -0.7367739447 0.7084937588 H 1.0 1.1537741096 -0.4200568716 -0.9306792558 H 1.0 1.1767720514 -0.5851681909 0.8119848784 H 1.0 1.1617286972 1.0138473303 0.0786700706 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9240352 1.5473328 2 STRETCH 3 1 2.0511172 1.0854045 3 BEND 3 1 2 1.9395709 111.1292262 4 STRETCH 4 1 2.0514972 1.0856056 5 BEND 4 1 2 1.9349986 110.8672522 6 TORSION 4 1 2 3 2.0798466 119.1664313 7 STRETCH 5 1 2.0508117 1.0852428 8 BEND 5 1 2 1.9452580 111.4550761 9 TORSION 5 1 2 3 -2.1091995 -120.8482297 10 STRETCH 6 2 2.0519507 1.0858456 11 BEND 6 2 1 1.9345593 110.8420837 12 TORSION 6 2 1 3 -2.2749076 -130.3426066 13 STRETCH 7 2 2.0516918 1.0857085 14 BEND 7 2 1 1.9407824 111.1986433 15 TORSION 7 2 1 3 1.9234238 110.2040641 16 STRETCH 8 2 2.0506411 1.0851525 17 BEND 8 2 1 1.9405731 111.1866478 18 TORSION 8 2 1 3 -0.1835630 -10.5173840 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5473328 H 1 1.0854045 2 111.1292262 H 1 1.0856056 2 110.8672522 3 119.1664313 0 H 1 1.0852428 2 111.4550761 3 -120.8482297 0 H 2 1.0858456 1 110.8420837 3 -130.3426066 0 H 2 1.0857085 1 111.1986433 3 110.2040641 0 H 2 1.0851525 1 111.1866478 3 -10.5173840 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5473328 * 1.0854045 * 1.0856056 * 2 C 1.5473328 * 0.0000000 2.1870428 * 2.1839130 * 3 H 1.0854045 * 2.1870428 * 0.0000000 1.7478754 * 4 H 1.0856056 * 2.1839130 * 1.7478754 * 0.0000000 5 H 1.0852428 * 2.1909864 * 1.7589599 * 1.7531177 * 6 H 2.1837771 * 1.0858456 * 2.9648467 * 2.3287647 * 7 H 2.1881389 * 1.0857085 * 2.8621598 * 2.9671659 * 8 H 2.1875710 * 1.0851525 * 2.3381457 * 2.8496357 * H H H H 1 C 1.0852428 * 2.1837771 * 2.1881389 * 2.1875710 * 2 C 2.1909864 * 1.0858456 * 1.0857085 * 1.0851525 * 3 H 1.7589599 * 2.9648467 * 2.8621598 * 2.3381457 * 4 H 1.7531177 * 2.3287647 * 2.9671659 * 2.8496357 * 5 H 0.0000000 2.8535455 * 2.3443957 * 2.9755264 * 6 H 2.8535455 * 0.0000000 1.7506196 * 1.7535480 * 7 H 2.3443957 * 1.7506196 * 0.0000000 1.7592122 * 8 H 2.9755264 * 1.7535480 * 1.7592122 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07831093E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.20% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301911703 -78.301911703 0.001121829 0.000415923 0.000000000 1.000000000 2 1 0 -78.301914512 -0.000002809 0.000502431 0.000138971 0.000000000 1.000000000 3 2 0 -78.301914800 -0.000000288 0.000035855 0.000014070 0.000000000 1.000000000 4 3 0 -78.301914802 -0.000000002 0.000007300 0.000001987 0.000000000 1.000000000 5 4 0 -78.301914802 0.000000000 0.000000787 0.000000471 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3019148016 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 365.50%, TOTAL = 95.35% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.25% NSERCH= 7 ENERGY= -78.3019148 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003079 -0.0010719 0.0025115 2 C 6.0 0.0002471 0.0021024 0.0011369 3 H 1.0 -0.0000335 0.0004713 -0.0021135 4 H 1.0 -0.0000761 0.0001134 0.0000939 5 H 1.0 -0.0002557 -0.0000275 -0.0002479 6 H 1.0 -0.0000450 0.0000973 -0.0002896 7 H 1.0 0.0000695 -0.0016163 -0.0009088 8 H 1.0 -0.0002141 -0.0000688 -0.0001826 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5473328 0.0000622 2 STRETCH 3 1 1.0854045 -0.0000998 3 BEND 3 1 2 111.1292262 0.0001050 4 STRETCH 4 1 1.0856056 -0.0000825 5 BEND 4 1 2 110.8672522 0.0002323 6 TORSION 4 1 2 3 119.1664313 -0.0001698 7 STRETCH 5 1 1.0852428 -0.0000502 8 BEND 5 1 2 111.4550761 0.0005993 9 TORSION 5 1 2 3 -120.8482297 -0.0003802 10 STRETCH 6 2 1.0858456 0.0001928 11 BEND 6 2 1 110.8420837 -0.0002426 12 TORSION 6 2 1 3 -130.3426066 0.0004032 13 STRETCH 7 2 1.0857085 0.0002181 14 BEND 7 2 1 111.1986433 -0.0000200 15 TORSION 7 2 1 3 110.2040641 0.0035248 16 STRETCH 8 2 1.0851525 -0.0001548 17 BEND 8 2 1 111.1866478 -0.0003450 18 TORSION 8 2 1 3 -10.5173840 -0.0003402 MAXIMUM GRADIENT = 0.0005993 RMS GRADIENT = 0.0002567 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000201161 PREDICTED ENERGY CHANGE WAS -0.0000191100 RATIO= 1.053 GDIIS STEP HAS LENGTH = 0.004409 RADIUS OF STEP TAKEN= 0.00441 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000262 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7736893390 -0.0036917193 0.0079220118 C 6.0 0.7735816774 0.0040618844 -0.0062949720 H 1.0 -1.1669442430 0.9700033923 0.2828390510 H 1.0 -1.1676788100 -0.2456152760 -0.9744707269 H 1.0 -1.1581192475 -0.7365011926 0.7101667557 H 1.0 1.1548058024 -0.4201652569 -0.9301935712 H 1.0 1.1759174295 -0.5853705019 0.8117624321 H 1.0 1.1633009770 1.0132414191 0.0805232439 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9240786 1.5473558 2 STRETCH 3 1 2.0512983 1.0855003 3 BEND 3 1 2 1.9391631 111.1058595 4 STRETCH 4 1 2.0517677 1.0857487 5 BEND 4 1 2 1.9344131 110.8337087 6 TORSION 4 1 2 3 2.0807670 119.2191666 7 STRETCH 5 1 2.0509787 1.0853312 8 BEND 5 1 2 1.9428335 111.3161582 9 TORSION 5 1 2 3 -2.1074794 -120.7496749 10 STRETCH 6 2 2.0518015 1.0857666 11 BEND 6 2 1 1.9357989 110.9131054 12 TORSION 6 2 1 3 -2.2756598 -130.3857036 13 STRETCH 7 2 2.0514825 1.0855978 14 BEND 7 2 1 1.9400801 111.1584023 15 TORSION 7 2 1 3 1.9234238 110.2040641 16 STRETCH 8 2 2.0509074 1.0852934 17 BEND 8 2 1 1.9422775 111.2843032 18 TORSION 8 2 1 3 -0.1816997 -10.4106269 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5473558 H 1 1.0855003 2 111.1058595 H 1 1.0857487 2 110.8337087 3 119.2191666 0 H 1 1.0853312 2 111.3161582 3 -120.7496749 0 H 2 1.0857666 1 110.9131054 3 -130.3857036 0 H 2 1.0855978 1 111.1584023 3 110.2040641 0 H 2 1.0852934 1 111.2843032 3 -10.4106269 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5473558 * 1.0855003 * 1.0857487 * 2 C 1.5473558 * 0.0000000 2.1868430 * 2.1836198 * 3 H 1.0855003 * 2.1868430 * 0.0000000 1.7488731 * 4 H 1.0857487 * 2.1836198 * 1.7488731 * 0.0000000 5 H 1.0853312 * 2.1893423 * 1.7592171 * 1.7547261 * 6 H 2.1846292 * 1.0857666 * 2.9655590 * 2.3294555 * 7 H 2.1875731 * 1.0855978 * 2.8614592 * 2.9662275 * 8 H 2.1889165 * 1.0852934 * 2.3394110 * 2.8515258 * H H H H 1 C 1.0853312 * 2.1846292 * 2.1875731 * 2.1889165 * 2 C 2.1893423 * 1.0857666 * 1.0855978 * 1.0852934 * 3 H 1.7592171 * 2.9655590 * 2.8614592 * 2.3394110 * 4 H 1.7547261 * 2.3294555 * 2.9662275 * 2.8515258 * 5 H 0.0000000 2.8531514 * 2.3411299 * 2.9743978 * 6 H 2.8531514 * 0.0000000 1.7498998 * 1.7539314 * 7 H 2.3411299 * 1.7498998 * 0.0000000 1.7579619 * 8 H 2.9743978 * 1.7539314 * 1.7579619 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07827608E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 299.00%, TOTAL = 95.37% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301916108 -78.301916108 0.000504209 0.000239260 0.000000000 1.000000000 2 1 0 -78.301916832 -0.000000724 0.000233918 0.000080970 0.000000000 1.000000000 3 2 0 -78.301916911 -0.000000079 0.000008892 0.000006896 0.000000000 1.000000000 4 3 0 -78.301916911 0.000000000 0.000003778 0.000001193 0.000000000 1.000000000 5 4 0 -78.301916911 0.000000000 0.000000285 0.000000152 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3019169114 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.30% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.22% NSERCH= 8 ENERGY= -78.3019169 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001480 -0.0011437 0.0023890 2 C 6.0 -0.0001490 0.0020073 0.0008068 3 H 1.0 0.0000301 0.0005640 -0.0019753 4 H 1.0 0.0000745 0.0001275 -0.0001613 5 H 1.0 0.0000264 -0.0000658 0.0000261 6 H 1.0 0.0000575 0.0000186 -0.0001369 7 H 1.0 0.0000758 -0.0014539 -0.0009819 8 H 1.0 0.0000327 -0.0000539 0.0000335 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5473558 0.0000223 2 STRETCH 3 1 1.0855003 -0.0000053 3 BEND 3 1 2 111.1058595 -0.0001080 4 STRETCH 4 1 1.0857487 0.0000905 5 BEND 4 1 2 110.8337087 -0.0002388 6 TORSION 4 1 2 3 119.2191666 -0.0003097 7 STRETCH 5 1 1.0853312 0.0000520 8 BEND 5 1 2 111.3161582 -0.0000984 9 TORSION 5 1 2 3 -120.7496749 -0.0000507 10 STRETCH 6 2 1.0857666 0.0001294 11 BEND 6 2 1 110.9131054 0.0000278 12 TORSION 6 2 1 3 -130.3857036 0.0001417 13 STRETCH 7 2 1.0855978 0.0000776 14 BEND 7 2 1 111.1584023 0.0001091 15 TORSION 7 2 1 3 110.2040641 0.0033547 16 STRETCH 8 2 1.0852934 -0.0000357 17 BEND 8 2 1 111.2843032 0.0000993 18 TORSION 8 2 1 3 -10.4106269 0.0000735 MAXIMUM GRADIENT = 0.0003097 RMS GRADIENT = 0.0001203 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000021097 PREDICTED ENERGY CHANGE WAS -0.0000021529 RATIO= 0.980 GDIIS STEP HAS LENGTH = 0.002610 RADIUS OF STEP TAKEN= 0.00261 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000044 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1388.34%, TOTAL = 95.42% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7736243730 -0.0036480615 0.0078056111 C 6.0 0.7736242597 0.0041586815 -0.0062874066 H 1.0 -1.1672824368 0.9697413898 0.2833477600 H 1.0 -1.1685007673 -0.2462409790 -0.9739446923 H 1.0 -1.1578747329 -0.7364077298 0.7101060203 H 1.0 1.1548008381 -0.4205714797 -0.9297474228 H 1.0 1.1752528058 -0.5858982257 0.8114798437 H 1.0 1.1636056422 1.0132972365 0.0806815593 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9240347 1.5473325 2 STRETCH 3 1 2.0513560 1.0855308 3 BEND 3 1 2 1.9395029 111.1253296 4 STRETCH 4 1 2.0515607 1.0856391 5 BEND 4 1 2 1.9354207 110.8914403 6 TORSION 4 1 2 3 2.0822440 119.3037951 7 STRETCH 5 1 2.0508630 1.0852700 8 BEND 5 1 2 1.9426478 111.3055177 9 TORSION 5 1 2 3 -2.1066754 -120.7036097 10 STRETCH 6 2 2.0514365 1.0855734 11 BEND 6 2 1 1.9357265 110.9089580 12 TORSION 6 2 1 3 -2.2769881 -130.4618085 13 STRETCH 7 2 2.0512156 1.0854565 14 BEND 7 2 1 1.9394763 111.1238042 15 TORSION 7 2 1 3 1.9234238 110.2040641 16 STRETCH 8 2 2.0510361 1.0853616 17 BEND 8 2 1 1.9425521 111.3000347 18 TORSION 8 2 1 3 -0.1822728 -10.4434597 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5473325 H 1 1.0855308 2 111.1253296 H 1 1.0856391 2 110.8914403 3 119.3037951 0 H 1 1.0852700 2 111.3055177 3 -120.7036097 0 H 2 1.0855734 1 110.9089580 3 -130.4618085 0 H 2 1.0854565 1 111.1238042 3 110.2040641 0 H 2 1.0853616 1 111.3000347 3 -10.4434597 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5473325 * 1.0855308 * 1.0856391 * 2 C 1.5473325 * 0.0000000 2.1870888 * 2.1842413 * 3 H 1.0855308 * 2.1870888 * 0.0000000 1.7491138 * 4 H 1.0856391 * 2.1842413 * 1.7491138 * 0.0000000 5 H 1.0852700 * 2.1891429 * 1.7587370 * 1.7539678 * 6 H 2.1844117 * 1.0855734 * 2.9659131 * 2.3302521 * 7 H 2.1870139 * 1.0854565 * 2.8611902 * 2.9658538 * 8 H 2.1891434 * 1.0853616 * 2.3400876 * 2.8526117 * H H H H 1 C 1.0852700 * 2.1844117 * 2.1870139 * 2.1891434 * 2 C 2.1891429 * 1.0855734 * 1.0854565 * 1.0853616 * 3 H 1.7587370 * 2.9659131 * 2.8611902 * 2.3400876 * 4 H 1.7539678 * 2.3302521 * 2.9658538 * 2.8526117 * 5 H 0.0000000 2.8526023 * 2.3401739 * 2.9743762 * 6 H 2.8526023 * 0.0000000 1.7491780 * 1.7541447 * 7 H 2.3401739 * 1.7491780 * 0.0000000 1.7583026 * 8 H 2.9743762 * 1.7541447 * 1.7583026 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07834901E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301917381 -78.301917381 0.000186208 0.000100776 0.000000000 1.000000000 2 1 0 -78.301917496 -0.000000115 0.000088673 0.000035591 0.000000000 1.000000000 3 2 0 -78.301917508 -0.000000012 0.000004681 0.000002428 0.000000000 1.000000000 4 3 0 -78.301917508 0.000000000 0.000001854 0.000000592 0.000000000 1.000000000 5 4 0 -78.301917508 0.000000000 0.000000105 0.000000035 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3019175078 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.27% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 251.89%, TOTAL = 95.40% NSERCH= 9 ENERGY= -78.3019175 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000025 -0.0011284 0.0021546 2 C 6.0 0.0000077 0.0020150 0.0008081 3 H 1.0 -0.0000179 0.0005481 -0.0018711 4 H 1.0 -0.0000053 0.0000380 0.0000021 5 H 1.0 -0.0000058 -0.0000115 -0.0000581 6 H 1.0 -0.0000027 -0.0000081 0.0000673 7 H 1.0 -0.0000169 -0.0014863 -0.0011352 8 H 1.0 0.0000434 0.0000331 0.0000322 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5473325 0.0000365 2 STRETCH 3 1 1.0855308 0.0000231 3 BEND 3 1 2 111.1253296 -0.0000224 4 STRETCH 4 1 1.0856391 -0.0000085 5 BEND 4 1 2 110.8914403 0.0000179 6 TORSION 4 1 2 3 119.3037951 -0.0000699 7 STRETCH 5 1 1.0852700 -0.0000278 8 BEND 5 1 2 111.3055177 0.0000340 9 TORSION 5 1 2 3 -120.7036097 -0.0000954 10 STRETCH 6 2 1.0855734 -0.0000551 11 BEND 6 2 1 110.9089580 0.0000358 12 TORSION 6 2 1 3 -130.4618085 -0.0000683 13 STRETCH 7 2 1.0854565 -0.0000536 14 BEND 7 2 1 111.1238042 0.0000116 15 TORSION 7 2 1 3 110.2040641 0.0035771 16 STRETCH 8 2 1.0853616 0.0000489 17 BEND 8 2 1 111.3000347 0.0000561 18 TORSION 8 2 1 3 -10.4434597 0.0000565 MAXIMUM GRADIENT = 0.0000954 RMS GRADIENT = 0.0000468 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000005965 PREDICTED ENERGY CHANGE WAS -0.0000005570 RATIO= 1.071 GDIIS STEP HAS LENGTH = 0.000889 RADIUS OF STEP TAKEN= 0.00089 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7735904273 -0.0036155454 0.0077584856 C 6.0 0.7736142589 0.0041533945 -0.0062603942 H 1.0 -1.1674264115 0.9696151497 0.2834783221 H 1.0 -1.1684673238 -0.2464276598 -0.9739434128 H 1.0 -1.1576816505 -0.7362369453 0.7103551014 H 1.0 1.1547039236 -0.4205088995 -0.9298549094 H 1.0 1.1751715828 -0.5861400231 0.8114429164 H 1.0 1.1634161214 1.0132943789 0.0806845343 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9239500 1.5472877 2 STRETCH 3 1 2.0512942 1.0854981 3 BEND 3 1 2 1.9397032 111.1368072 4 STRETCH 4 1 2.0515709 1.0856446 5 BEND 4 1 2 1.9354614 110.8937689 6 TORSION 4 1 2 3 2.0827083 119.3303932 7 STRETCH 5 1 2.0509425 1.0853120 8 BEND 5 1 2 1.9424268 111.2928559 9 TORSION 5 1 2 3 -2.1061322 -120.6724857 10 STRETCH 6 2 2.0515449 1.0856308 11 BEND 6 2 1 1.9355891 110.9010884 12 TORSION 6 2 1 3 -2.2770845 -130.4673291 13 STRETCH 7 2 2.0513178 1.0855106 14 BEND 7 2 1 1.9394389 111.1216657 15 TORSION 7 2 1 3 1.9234238 110.2040641 16 STRETCH 8 2 2.0509148 1.0852974 17 BEND 8 2 1 1.9423779 111.2900554 18 TORSION 8 2 1 3 -0.1825473 -10.4591910 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5472877 H 1 1.0854981 2 111.1368072 H 1 1.0856446 2 110.8937689 3 119.3303932 0 H 1 1.0853120 2 111.2928559 3 -120.6724857 0 H 2 1.0856308 1 110.9010884 3 -130.4673291 0 H 2 1.0855106 1 111.1216657 3 110.2040641 0 H 2 1.0852974 1 111.2900554 3 -10.4591910 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5472877 * 1.0854981 * 1.0856446 * 2 C 1.5472877 * 0.0000000 2.1871680 * 2.1842349 * 3 H 1.0854981 * 2.1871680 * 0.0000000 1.7492486 * 4 H 1.0856446 * 2.1842349 * 1.7492486 * 0.0000000 5 H 1.0853120 * 2.1889768 * 1.7584795 * 1.7541069 * 6 H 2.1843164 * 1.0856308 * 2.9659588 * 2.3301014 * 7 H 2.1869881 * 1.0855106 * 2.8612735 * 2.9657465 * 8 H 2.1889309 * 1.0852974 * 2.3400556 * 2.8525112 * H H H H 1 C 1.0853120 * 2.1843164 * 2.1869881 * 2.1889309 * 2 C 2.1889768 * 1.0856308 * 1.0855106 * 1.0852974 * 3 H 1.7584795 * 2.9659588 * 2.8612735 * 2.3400556 * 4 H 1.7541069 * 2.3301014 * 2.9657465 * 2.8525112 * 5 H 0.0000000 2.8525603 * 2.3398615 * 2.9740275 * 6 H 2.8525603 * 0.0000000 1.7492772 * 1.7541544 * 7 H 2.3398615 * 1.7492772 * 0.0000000 1.7585040 * 8 H 2.9740275 * 1.7541544 * 1.7585040 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07836324E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301917573 -78.301917573 0.000061733 0.000028209 0.000000000 1.000000000 2 1 0 -78.301917583 -0.000000011 0.000027811 0.000009057 0.000000000 1.000000000 3 2 0 -78.301917584 -0.000000001 0.000000950 0.000000514 0.000000000 1.000000000 4 3 0 -78.301917584 0.000000000 0.000000427 0.000000120 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3019175843 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.27% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 251.47%, TOTAL = 95.37% NSERCH= 10 ENERGY= -78.3019176 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000461 -0.0010334 0.0020486 2 C 6.0 0.0000113 0.0020897 0.0008710 3 H 1.0 -0.0000325 0.0004959 -0.0018275 4 H 1.0 0.0000074 0.0000265 -0.0000146 5 H 1.0 -0.0000022 -0.0000046 0.0000016 6 H 1.0 -0.0000004 -0.0000307 0.0000178 7 H 1.0 -0.0000151 -0.0015402 -0.0011011 8 H 1.0 -0.0000147 -0.0000032 0.0000042 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5472877 -0.0000143 2 STRETCH 3 1 1.0854981 -0.0000078 3 BEND 3 1 2 111.1368072 0.0000357 4 STRETCH 4 1 1.0856446 0.0000046 5 BEND 4 1 2 110.8937689 -0.0000204 6 TORSION 4 1 2 3 119.3303932 -0.0000559 7 STRETCH 5 1 1.0853120 0.0000049 8 BEND 5 1 2 111.2928559 0.0000011 9 TORSION 5 1 2 3 -120.6724857 -0.0000039 10 STRETCH 6 2 1.0856308 -0.0000033 11 BEND 6 2 1 110.9010884 0.0000010 12 TORSION 6 2 1 3 -130.4673291 -0.0000677 13 STRETCH 7 2 1.0855106 0.0000025 14 BEND 7 2 1 111.1216657 -0.0000302 15 TORSION 7 2 1 3 110.2040641 0.0036230 16 STRETCH 8 2 1.0852974 -0.0000079 17 BEND 8 2 1 111.2900554 -0.0000261 18 TORSION 8 2 1 3 -10.4591910 0.0000083 MAXIMUM GRADIENT = 0.0000677 RMS GRADIENT = 0.0000253 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7735904273 -0.0036155454 0.0077584856 C 6.0 0.7736142589 0.0041533945 -0.0062603942 H 1.0 -1.1674264115 0.9696151497 0.2834783221 H 1.0 -1.1684673238 -0.2464276598 -0.9739434128 H 1.0 -1.1576816505 -0.7362369453 0.7103551014 H 1.0 1.1547039236 -0.4205088995 -0.9298549094 H 1.0 1.1751715828 -0.5861400231 0.8114429164 H 1.0 1.1634161214 1.0132943789 0.0806845343 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9239500 1.5472877 2 STRETCH 3 1 2.0512942 1.0854981 3 BEND 3 1 2 1.9397032 111.1368072 4 STRETCH 4 1 2.0515709 1.0856446 5 BEND 4 1 2 1.9354614 110.8937689 6 TORSION 4 1 2 3 2.0827083 119.3303932 7 STRETCH 5 1 2.0509425 1.0853120 8 BEND 5 1 2 1.9424268 111.2928559 9 TORSION 5 1 2 3 -2.1061322 -120.6724857 10 STRETCH 6 2 2.0515449 1.0856308 11 BEND 6 2 1 1.9355891 110.9010884 12 TORSION 6 2 1 3 -2.2770845 -130.4673291 13 STRETCH 7 2 2.0513178 1.0855106 14 BEND 7 2 1 1.9394389 111.1216657 15 TORSION 7 2 1 3 1.9234238 110.2040641 16 STRETCH 8 2 2.0509148 1.0852974 17 BEND 8 2 1 1.9423779 111.2900554 18 TORSION 8 2 1 3 -0.1825473 -10.4591910 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5472877 H 1 1.0854981 2 111.1368072 H 1 1.0856446 2 110.8937689 3 119.3303932 0 H 1 1.0853120 2 111.2928559 3 -120.6724857 0 H 2 1.0856308 1 110.9010884 3 -130.4673291 0 H 2 1.0855106 1 111.1216657 3 110.2040641 0 H 2 1.0852974 1 111.2900554 3 -10.4591910 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5472877 * 1.0854981 * 1.0856446 * 2 C 1.5472877 * 0.0000000 2.1871680 * 2.1842349 * 3 H 1.0854981 * 2.1871680 * 0.0000000 1.7492486 * 4 H 1.0856446 * 2.1842349 * 1.7492486 * 0.0000000 5 H 1.0853120 * 2.1889768 * 1.7584795 * 1.7541069 * 6 H 2.1843164 * 1.0856308 * 2.9659588 * 2.3301014 * 7 H 2.1869881 * 1.0855106 * 2.8612735 * 2.9657465 * 8 H 2.1889309 * 1.0852974 * 2.3400556 * 2.8525112 * H H H H 1 C 1.0853120 * 2.1843164 * 2.1869881 * 2.1889309 * 2 C 2.1889768 * 1.0856308 * 1.0855106 * 1.0852974 * 3 H 1.7584795 * 2.9659588 * 2.8612735 * 2.3400556 * 4 H 1.7541069 * 2.3301014 * 2.9657465 * 2.8525112 * 5 H 0.0000000 2.8525603 * 2.3398615 * 2.9740275 * 6 H 2.8525603 * 0.0000000 1.7492772 * 1.7541544 * 7 H 2.3398615 * 1.7492772 * 0.0000000 1.7585040 * 8 H 2.9740275 * 1.7541544 * 1.7585040 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1543070514 ELECTRONIC ENERGY = -120.4562246357 TOTAL ENERGY = -78.3019175843 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0343 -11.0340 -0.9779 -0.8137 -0.5714 A A A A A 1 C 1 S -0.695478 -0.707309 -0.165294 0.145606 -0.000272 2 C 1 S -0.030463 -0.022998 0.455105 -0.436800 0.000922 3 C 1 X -0.002540 0.003342 0.055272 0.148013 0.002449 4 C 1 Y -0.000022 0.000008 0.000380 0.000336 -0.376601 5 C 1 Z 0.000060 0.000005 -0.001243 -0.000401 0.131822 6 C 2 S 0.706588 -0.696211 -0.165298 -0.145603 0.000278 7 C 2 S 0.030823 -0.022513 0.455116 0.436792 -0.000943 8 C 2 X -0.002488 -0.003381 -0.055285 0.147986 0.002368 9 C 2 Y -0.000043 0.000012 -0.000824 -0.000159 -0.376915 10 C 2 Z 0.000000 0.000052 -0.000004 -0.001809 0.131031 11 H 3 S 0.005010 0.004935 0.112531 -0.168907 -0.256751 12 H 4 S 0.005015 0.004937 0.112737 -0.168689 -0.028826 13 H 5 S 0.005008 0.004930 0.112511 -0.168790 0.285570 14 H 6 S -0.005093 0.004857 0.112740 0.168694 0.029601 15 H 7 S -0.005087 0.004855 0.112537 0.168885 0.256314 16 H 8 S -0.005086 0.004851 0.112516 0.168788 -0.285944 6 7 8 9 10 -0.5698 -0.4710 -0.4598 -0.4576 0.6338 A A A A A 1 C 1 S -0.000434 0.022623 0.000545 0.000211 0.001169 2 C 1 S 0.001618 -0.096233 -0.002275 -0.000734 -0.007488 3 C 1 X 0.001773 -0.539673 -0.010401 -0.002485 -0.000474 4 C 1 Y 0.129581 -0.007850 0.388053 -0.133638 -0.211868 5 C 1 Z 0.377937 0.005736 -0.130424 -0.387844 -0.683485 6 C 2 S -0.000432 0.022612 0.000544 -0.000138 0.000950 7 C 2 S 0.001612 -0.096193 -0.002263 0.000420 -0.006231 8 C 2 X 0.003706 0.539658 0.010427 0.004666 -0.010921 9 C 2 Y 0.133651 0.006836 -0.385459 0.135267 -0.258440 10 C 2 Z 0.376558 -0.008395 0.137767 0.387212 -0.667111 11 H 3 S 0.179818 0.139380 0.320630 -0.224194 0.397557 12 H 4 S -0.313718 0.142092 0.035433 0.388020 -0.702534 13 H 5 S 0.133945 0.149005 -0.349619 -0.162458 0.314757 14 H 6 S -0.313684 0.143139 0.037769 -0.387361 -0.702314 15 H 7 S 0.180503 0.138799 0.319259 0.226476 0.399653 16 H 8 S 0.133263 0.148553 -0.350548 0.160736 0.312360 11 12 13 14 15 0.6367 0.6794 0.7361 0.7888 0.8089 A A A A A 1 C 1 S 0.002745 -0.105991 -0.149285 0.172830 -0.014186 2 C 1 S -0.016093 0.609956 0.967604 -1.105774 0.090841 3 C 1 X -0.017862 0.965259 -0.445118 0.259734 -0.015400 4 C 1 Y 0.687454 0.017739 -0.009653 -0.023330 -0.250535 5 C 1 Z -0.206301 -0.004345 -0.002051 -0.060311 -0.812631 6 C 2 S -0.002728 0.105899 -0.149414 -0.172775 0.014204 7 C 2 S 0.015999 -0.609365 0.968397 1.105412 -0.090968 8 C 2 X -0.018264 0.965410 0.444462 0.260377 -0.003804 9 C 2 Y 0.666952 0.011490 0.004365 0.018468 0.305634 10 C 2 Z -0.265044 -0.021232 -0.013209 0.058421 0.793730 11 H 3 S -0.588786 0.022587 -0.513499 0.580139 0.335078 12 H 4 S -0.039430 0.039047 -0.525073 0.493567 -0.741210 13 H 5 S 0.635531 0.042732 -0.524577 0.568474 0.279155 14 H 6 S 0.042125 -0.040585 -0.525122 -0.493255 0.741055 15 H 7 S 0.587373 -0.022370 -0.513646 -0.579840 -0.339299 16 H 8 S -0.636627 -0.042342 -0.524913 -0.568497 -0.274610 16 0.8127 A 1 C 1 S -0.001129 2 C 1 S 0.007359 3 C 1 X -0.009064 4 C 1 Y 0.815263 5 C 1 Z -0.259844 6 C 2 S -0.001308 7 C 2 S 0.008484 8 C 2 X 0.009140 9 C 2 Y -0.801506 10 C 2 Z 0.299861 11 H 3 S -0.591925 12 H 4 S -0.044018 13 H 5 S 0.622989 14 H 6 S -0.049496 15 H 7 S -0.589644 16 H 8 S 0.624857 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1333894500 TWO ELECTRON ENERGY = 67.6771648143 NUCLEAR REPULSION ENERGY = 42.1543070514 ------------------ TOTAL ENERGY = -78.3019175843 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6771648143 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8103956876 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1543070514 ------------------ TOTAL POTENTIAL ENERGY = -155.9789238219 TOTAL KINETIC ENERGY = 77.6770062376 VIRIAL RATIO (V/T) = 2.0080449978 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.985527 1.017453 0.718660 0.577601 0.555980 2 1.017258 0.985722 0.718688 0.577558 0.556069 3 -0.000456 -0.000537 0.093665 0.141029 0.197582 4 -0.000456 -0.000537 0.094114 0.140674 0.002458 5 -0.000456 -0.000537 0.093537 0.140737 0.243883 6 -0.000472 -0.000522 0.094115 0.140679 0.002593 7 -0.000472 -0.000521 0.093678 0.140990 0.196914 8 -0.000472 -0.000521 0.093544 0.140731 0.244520 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.556458 0.836991 0.464005 0.464397 2 0.556591 0.837004 0.463897 0.464288 3 0.096156 0.051344 0.243547 0.118665 4 0.293637 0.053303 0.003035 0.354994 5 0.053621 0.058354 0.289533 0.062048 6 0.293567 0.054058 0.003444 0.353746 7 0.096894 0.050934 0.241470 0.121111 8 0.053077 0.058012 0.291069 0.060751 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18249 1.01225 3 C 1 X 0.96181 0.99751 4 C 1 Y 1.02012 1.04530 5 C 1 Z 1.02063 1.04593 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18249 1.01225 8 C 2 X 0.96182 0.99752 9 C 2 Y 1.01984 1.04497 10 C 2 Z 1.02092 1.04626 11 H 3 S 0.94100 0.97124 12 H 4 S 0.94122 0.97144 13 H 5 S 0.94072 0.97103 14 H 6 S 0.94121 0.97143 15 H 7 S 0.94100 0.97124 16 H 8 S 0.94071 0.97102 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7227491 2 0.3587304 4.7227364 3 0.3852242 -0.0200689 0.6239820 4 0.3850766 -0.0201987 -0.0225768 0.6249411 5 0.3855570 -0.0199914 -0.0220189 -0.0222998 0.6230358 6 -0.0201931 0.3850880 0.0015338 -0.0063335 0.0010767 7 -0.0200789 0.3852199 0.0010587 0.0015346 -0.0061414 8 -0.0199931 0.3855589 -0.0061384 0.0010769 0.0015023 6 7 8 6 0.6249100 7 -0.0225759 0.6239953 8 -0.0222979 -0.0220150 0.6230181 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.177072 -0.177072 6.086298 -0.086298 2 C 6.177075 -0.177075 6.086298 -0.086298 3 H 0.940996 0.059004 0.971244 0.028756 4 H 0.941220 0.058780 0.971437 0.028563 5 H 0.940720 0.059280 0.971029 0.028971 6 H 0.941208 0.058792 0.971428 0.028572 7 H 0.940997 0.059003 0.971244 0.028756 8 H 0.940712 0.059288 0.971022 0.028978 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.547 1.004 1 3 1.085 0.986 1 4 1.086 0.986 1 5 1.085 0.985 2 6 1.086 0.986 2 7 1.086 0.986 2 8 1.085 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.996 0.996 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000014 -0.001375 -0.003874 0.004111 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3019175843 4.609099952E-05-1.033432526E-03 2.048639311E-03 1.133424646E-05 2.089746831E-03 8.710309613E-04-3.245713573E-05 4.958834111E-04-1.827501055E-03 7.405557302E-06 2.650633937E-05-1.461507214E-05-2.246403071E-06-4.583804728E-06 1.559778297E-06 -3.780992449E-07-3.070972905E-05 1.781554167E-05-1.506913225E-05-1.540226001E-03 -1.101142652E-03-1.468003287E-05-3.184520290E-06 4.213186381E-06 -1.446845764E-05-1.374874999E-03-3.874352375E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 50.19732 COORD 2= 0.00000 HAS ENERGY VALUE -78.3019175843 C -0.7735904273 -0.0036155454 0.0077584856 C 0.7736142589 0.0041533945 -0.0062603942 H -1.1674264115 0.9696151497 0.2834783221 H -1.1684673238 -0.2464276598 -0.9739434128 H -1.1576816505 -0.7362369453 0.7103551014 H 1.1547039236 -0.4205088995 -0.9298549094 H 1.1751715828 -0.5861400231 0.8114429164 H 1.1634161214 1.0132943789 0.0806845343 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.11784252 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00877454 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00016024 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.9768522 113.2652880 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7664569649 -0.0008332550 -0.0011630173 C 6.0 0.7637978213 0.0557665511 0.0310049424 H 1.0 -1.2093833196 0.8668740013 0.5399088331 H 1.0 -1.1446727440 0.0195271468 -1.0492369989 H 1.0 -1.1417224249 -0.9330031023 0.4805354567 H 1.0 1.2067249635 -0.8121865289 -0.5096718405 H 1.0 1.1816522128 -0.7832292045 0.6338354507 H 1.0 1.1390632812 0.9879363984 -0.4506935317 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 1.9768522 113.2652880 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 113.2652880 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.30% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04793586E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 284.86%, TOTAL = 95.44% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.134319002 -78.134319002 0.127546916 0.068474927 0.000000000 1.000000000 2 1 0 -78.176716993 -0.042397991 0.085728589 0.022817644 0.000000000 1.000000000 3 2 0 -78.184222146 -0.007505152 0.008181860 0.002706267 0.000000000 1.000000000 4 3 0 -78.184394873 -0.000172727 0.005733601 0.001353310 0.000000000 1.000000000 5 4 0 -78.184434122 -0.000039249 0.000839726 0.000218387 0.000000000 1.000000000 6 5 0 -78.184434986 -0.000000865 0.000318441 0.000065137 0.000000000 1.000000000 7 6 0 -78.184435093 -0.000000106 0.000027733 0.000013066 0.000000000 1.000000000 8 7 0 -78.184435095 -0.000000003 0.000012215 0.000004100 0.000000000 1.000000000 9 8 0 -78.184435096 0.000000000 0.000001376 0.000000356 0.000000000 1.000000000 10 9 0 -78.184435096 0.000000000 0.000000482 0.000000153 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1844350956 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 251.22%, TOTAL = 95.42% NSERCH= 0 ENERGY= -78.1844351 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0228140 0.0045536 0.0014978 2 C 6.0 -0.0160200 0.0892082 0.0454420 3 H 1.0 -0.0092174 0.0183668 0.0106508 4 H 1.0 -0.0049842 -0.0010268 -0.0216969 5 H 1.0 -0.0069576 -0.0202179 0.0105080 6 H 1.0 0.0342903 -0.0293728 0.1042213 7 H 1.0 -0.0043058 -0.0845364 -0.1055603 8 H 1.0 -0.0156192 0.0230254 -0.0450626 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0017354 2 STRETCH 3 1 1.1143870 0.0231360 3 BEND 3 1 2 110.9854990 0.0000472 4 STRETCH 4 1 1.1144150 0.0220781 5 BEND 4 1 2 110.9869450 -0.0054903 6 TORSION 4 1 2 3 119.9932530 0.0030547 7 STRETCH 5 1 1.1143600 0.0237977 8 BEND 5 1 2 110.9948120 -0.0023651 9 TORSION 5 1 2 3 -120.0061940 0.0000212 10 STRETCH 6 2 1.1143870 -0.0140595 11 BEND 6 2 1 110.9854990 0.0911171 12 TORSION 6 2 1 3 179.9743770 -0.2046261 13 STRETCH 7 2 1.1144150 0.0049277 14 BEND 7 2 1 110.9869450 -0.0257309 15 TORSION 7 2 1 3 113.2652880 0.2647809 16 STRETCH 8 2 1.1143600 0.0334800 17 BEND 8 2 1 110.9948120 -0.0624704 18 TORSION 8 2 1 3 -59.9938060 -0.0557405 MAXIMUM GRADIENT = 0.2046261 RMS GRADIENT = 0.0581310 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.003612 TRIM/QA LAMBDA FOR NON-TS MODES = -0.57483500 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01142851 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00005811 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665325131 -0.0055852602 -0.0033457589 C 6.0 0.7642829971 0.0538379479 0.0411701464 H 1.0 -1.2095699778 0.8787710992 0.4799006527 H 1.0 -1.1371850832 -0.0378596519 -1.0401165775 H 1.0 -1.1447725200 -0.8986290168 0.5166469577 H 1.0 1.0962234870 -0.7293430169 -0.6914199728 H 1.0 1.2082016729 -0.7373135668 0.6834501563 H 1.0 1.2138870242 0.9498377255 -0.3988296640 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8962227 1.5326151 2 STRETCH 3 1 2.0803262 1.1008612 3 BEND 3 1 2 1.9370032 110.9821055 4 STRETCH 4 1 2.0815474 1.1015075 5 BEND 4 1 2 1.9439731 111.3814515 6 TORSION 4 1 2 3 2.0905739 119.7810612 7 STRETCH 5 1 2.0795447 1.1004477 8 BEND 5 1 2 1.9401911 111.1647595 9 TORSION 5 1 2 3 -2.0945290 -120.0076699 10 STRETCH 6 2 2.1214187 1.1226064 11 BEND 6 2 1 1.8227910 104.4382291 12 TORSION 6 2 1 3 -2.8939586 -165.8116156 13 STRETCH 7 2 2.1004951 1.1115341 14 BEND 7 2 1 1.9693573 112.8358612 15 TORSION 7 2 1 3 1.9768522 113.2652880 16 STRETCH 8 2 2.0688481 1.0947873 17 BEND 8 2 1 2.0155699 115.4836507 18 TORSION 8 2 1 3 -0.9795117 -56.1218875 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5326151 H 1 1.1008612 2 110.9821055 H 1 1.1015075 2 111.3814515 3 119.7810612 0 H 1 1.1004477 2 111.1647595 3 -120.0076699 0 H 2 1.1226064 1 104.4382291 3 -165.8116156 0 H 2 1.1115341 1 112.8358612 3 113.2652880 0 H 2 1.0947873 1 115.4836507 3 -56.1218875 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5326151 * 1.1008612 * 1.1015075 * 2 C 1.5326151 * 0.0000000 2.1838257 * 2.1893310 * 3 H 1.1008612 * 2.1838257 * 0.0000000 1.7764864 * 4 H 1.1015075 * 2.1893310 * 1.7764864 * 0.0000000 5 H 1.1004477 * 2.1858098 * 1.7789604 * 1.7789025 * 6 H 2.1135589 * 1.1226064 * 3.0454403 2.3638639 * 7 H 2.2151050 * 1.1115341 * 2.9152670 * 2.9934524 * 8 H 2.2341222 * 1.0947873 * 2.5788294 * 2.6295123 * H H H H 1 C 1.1004477 * 2.1135589 * 2.2151050 * 2.2341222 * 2 C 2.1858098 * 1.1226064 * 1.1115341 * 1.0947873 * 3 H 1.7789604 * 3.0454403 2.9152670 * 2.5788294 * 4 H 1.7789025 * 2.3638639 * 2.9934524 * 2.6295123 * 5 H 0.0000000 2.5514989 * 2.3643886 * 3.1334010 6 H 2.5514989 * 0.0000000 1.3794457 * 1.7085379 * 7 H 2.3643886 * 1.3794457 * 0.0000000 2.0044554 * 8 H 3.1334010 1.7085379 * 2.0044554 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06192138E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9099 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.236864755 -78.236864755 0.047496071 0.013430299 0.000000000 1.000000000 2 1 0 -78.240564271 -0.003699516 0.023137788 0.004458623 0.000000000 1.000000000 3 2 0 -78.241006045 -0.000441774 0.000631823 0.000347231 0.000000000 1.000000000 4 3 0 -78.241007398 -0.000001353 0.000242263 0.000115511 0.000000000 1.000000000 5 4 0 -78.241007519 -0.000000121 0.000023966 0.000009874 0.000000000 1.000000000 6 5 0 -78.241007520 -0.000000001 0.000006204 0.000002081 0.000000000 1.000000000 7 6 0 -78.241007520 0.000000000 0.000000863 0.000000265 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2410075199 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 813.11%, TOTAL = 95.44% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% NSERCH= 1 ENERGY= -78.2410075 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0185005 -0.0116246 -0.0091286 2 C 6.0 -0.0232935 0.1148881 0.0726586 3 H 1.0 -0.0027763 0.0106845 0.0042301 4 H 1.0 -0.0050734 -0.0018391 -0.0119446 5 H 1.0 -0.0054962 -0.0100938 0.0061255 6 H 1.0 0.0248181 -0.0326908 0.0352498 7 H 1.0 -0.0005685 -0.0696303 -0.0574243 8 H 1.0 -0.0061107 0.0003060 -0.0397665 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5326151 -0.0043381 2 STRETCH 3 1 1.1008612 0.0115574 3 BEND 3 1 2 110.9821055 -0.0042389 4 STRETCH 4 1 1.1015075 0.0130037 5 BEND 4 1 2 111.3814515 0.0016651 6 TORSION 4 1 2 3 119.7810612 0.0027818 7 STRETCH 5 1 1.1004477 0.0129750 8 BEND 5 1 2 111.1647595 0.0022712 9 TORSION 5 1 2 3 -120.0076699 0.0005179 10 STRETCH 6 2 1.1226064 0.0071416 11 BEND 6 2 1 104.4382291 0.0498683 12 TORSION 6 2 1 3 -165.8116156 -0.0990305 13 STRETCH 7 2 1.1115341 0.0161518 14 BEND 7 2 1 112.8358612 -0.0255351 15 TORSION 7 2 1 3 113.2652880 0.1702850 16 STRETCH 8 2 1.0947873 0.0137233 17 BEND 8 2 1 115.4836507 -0.0301401 18 TORSION 8 2 1 3 -56.1218875 -0.0651841 MAXIMUM GRADIENT = 0.0990305 RMS GRADIENT = 0.0325979 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0565724243 PREDICTED ENERGY CHANGE WAS -0.0628504526 RATIO= 0.900 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.606535 TRIM/QA LAMBDA FOR NON-TS MODES = -0.04377519 TRIM/QA STEP HAS LENGTH = 0.500000 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.02052403 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00012981 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7723523962 -0.0074531331 -0.0058845832 C 6.0 0.7691261473 0.0358709016 0.0370137293 H 1.0 -1.2288291833 0.9014548995 0.3703810470 H 1.0 -1.1096988452 -0.1267447228 -1.0252368192 H 1.0 -1.1338565485 -0.8299098449 0.5944826580 H 1.0 0.9075067610 -0.6237084298 -0.8233694730 H 1.0 1.3104268062 -0.6142682739 0.6916802677 H 1.0 1.2928654043 0.9548109366 -0.1785870323 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9152499 1.5426838 2 STRETCH 3 1 2.0493387 1.0844633 3 BEND 3 1 2 1.9686167 112.7934271 4 STRETCH 4 1 2.0415271 1.0803296 5 BEND 4 1 2 1.9191572 109.9596089 6 TORSION 4 1 2 3 2.0777684 119.0473613 7 STRETCH 5 1 2.0419198 1.0805374 8 BEND 5 1 2 1.9179511 109.8905046 9 TORSION 5 1 2 3 -2.0979771 -120.2052335 10 STRETCH 6 2 2.0653015 1.0929105 11 BEND 6 2 1 1.6585869 95.0300269 12 TORSION 6 2 1 3 -2.6244750 -150.3713382 13 STRETCH 7 2 2.0214555 1.0697082 14 BEND 7 2 1 2.1008517 120.3699338 15 TORSION 7 2 1 3 1.9768522 113.2652880 16 STRETCH 8 2 2.0398867 1.0794616 17 BEND 8 2 1 2.0980478 120.2092817 18 TORSION 8 2 1 3 -0.6486616 -37.1655728 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5426838 H 1 1.0844633 2 112.7934271 H 1 1.0803296 2 109.9596089 3 119.0473613 0 H 1 1.0805374 2 109.8905046 3 -120.2052335 0 H 2 1.0929105 1 95.0300269 3 -150.3713382 0 H 2 1.0697082 1 120.3699338 3 113.2652880 0 H 2 1.0794616 1 120.2092817 3 -37.1655728 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5426838 * 1.0844633 * 1.0803296 * 2 C 1.5426838 * 0.0000000 2.2027698 * 2.1644407 * 3 H 1.0844633 * 2.2027698 * 0.0000000 1.7375660 * 4 H 1.0803296 * 2.1644407 * 1.7375660 * 0.0000000 5 H 1.0805374 * 2.1637216 * 1.7483893 * 1.7659320 * 6 H 1.9672262 * 1.0929105 * 2.8835906 * 2.0873049 * 7 H 2.2787695 * 1.0697082 * 2.9746379 * 3.0070736 8 H 2.2849295 * 1.0794616 * 2.5813090 * 2.7674706 * H H H H 1 C 1.0805374 * 1.9672262 * 2.2787695 * 2.2849295 * 2 C 2.1637216 * 1.0929105 * 1.0697082 * 1.0794616 * 3 H 1.7483893 * 2.8835906 * 2.9746379 * 2.5813090 * 4 H 1.7659320 * 2.0873049 * 3.0070736 2.7674706 * 5 H 0.0000000 2.4939903 * 2.4557015 * 3.1099589 6 H 2.4939903 * 0.0000000 1.5677402 * 1.7481330 * 7 H 2.4557015 * 1.5677402 * 0.0000000 1.7943476 * 8 H 3.1099589 1.7481330 * 1.7943476 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08780188E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.27% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.269795769 -78.269795769 0.040767818 0.020937753 0.000000000 1.000000000 2 1 0 -78.276016124 -0.006220355 0.017665906 0.006126166 0.000000000 1.000000000 3 2 0 -78.276614355 -0.000598232 0.000676521 0.000395553 0.000000000 1.000000000 4 3 0 -78.276616385 -0.000002029 0.000293219 0.000126989 0.000000000 1.000000000 5 4 0 -78.276616553 -0.000000168 0.000046015 0.000018830 0.000000000 1.000000000 6 5 0 -78.276616556 -0.000000004 0.000006874 0.000003198 0.000000000 1.000000000 7 6 0 -78.276616556 0.000000000 0.000000985 0.000000424 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2766165563 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 274.78%, TOTAL = 95.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% NSERCH= 2 ENERGY= -78.2766166 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0011279 -0.0253998 -0.0309900 2 C 6.0 -0.0001892 0.0588968 0.0714549 3 H 1.0 0.0013935 -0.0012140 -0.0039691 4 H 1.0 0.0007832 0.0023817 0.0031256 5 H 1.0 0.0034781 0.0050462 0.0005082 6 H 1.0 -0.0202569 -0.0179733 0.0134940 7 H 1.0 0.0067229 -0.0138030 -0.0448192 8 H 1.0 0.0069405 -0.0079345 -0.0088043 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5426838 -0.0053676 2 STRETCH 3 1 1.0844633 -0.0029812 3 BEND 3 1 2 112.7934271 -0.0002067 4 STRETCH 4 1 1.0803296 -0.0034567 5 BEND 4 1 2 109.9596089 0.0005291 6 TORSION 4 1 2 3 119.0473613 -0.0038565 7 STRETCH 5 1 1.0805374 -0.0047222 8 BEND 5 1 2 109.8905046 -0.0043964 9 TORSION 5 1 2 3 -120.2052335 0.0063349 10 STRETCH 6 2 1.0929105 -0.0023408 11 BEND 6 2 1 95.0300269 -0.0418085 12 TORSION 6 2 1 3 -150.3713382 -0.0460129 13 STRETCH 7 2 1.0697082 -0.0156385 14 BEND 7 2 1 120.3699338 0.0304356 15 TORSION 7 2 1 3 113.2652880 0.0734422 16 STRETCH 8 2 1.0794616 -0.0016288 17 BEND 8 2 1 120.2092817 0.0172004 18 TORSION 8 2 1 3 -37.1655728 -0.0188956 MAXIMUM GRADIENT = 0.0460129 RMS GRADIENT = 0.0180180 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0356090364 PREDICTED ENERGY CHANGE WAS -0.0385083115 RATIO= 0.925 NR STEP HAS LENGTH = 0.411877 RADIUS OF STEP TAKEN= 0.41188 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01376562 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003733 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7790558112 -0.0025685656 0.0043992808 C 6.0 0.7766534842 0.0151649987 0.0189380013 H 1.0 -1.2289498532 0.9378391876 0.2996118622 H 1.0 -1.1185609437 -0.2201432466 -0.9950156468 H 1.0 -1.1538203855 -0.7762193272 0.6595905012 H 1.0 1.0397272523 -0.4519686199 -0.9197266444 H 1.0 1.2369420895 -0.6158438249 0.7594544381 H 1.0 1.2532659377 0.9763523327 -0.0817874693 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9401839 1.5558783 2 STRETCH 3 1 2.0474743 1.0834767 3 BEND 3 1 2 1.9853134 113.7500785 4 STRETCH 4 1 2.0365538 1.0776979 5 BEND 4 1 2 1.9028240 109.0237827 6 TORSION 4 1 2 3 2.0886881 119.6730147 7 STRETCH 5 1 2.0425304 1.0808605 8 BEND 5 1 2 1.9274967 110.4374247 9 TORSION 5 1 2 3 -2.1268916 -121.8619136 10 STRETCH 6 2 2.0427519 1.0809778 11 BEND 6 2 1 1.8031827 103.3147610 12 TORSION 6 2 1 3 -2.3406748 -134.1107870 13 STRETCH 7 2 2.0338952 1.0762910 14 BEND 7 2 1 2.0123695 115.3002797 15 TORSION 7 2 1 3 1.9768522 113.2652880 16 STRETCH 8 2 2.0363376 1.0775835 17 BEND 8 2 1 2.0392898 116.8427004 18 TORSION 8 2 1 3 -0.4162983 -23.8521342 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5558783 H 1 1.0834767 2 113.7500785 H 1 1.0776979 2 109.0237827 3 119.6730147 0 H 1 1.0808605 2 110.4374247 3 -121.8619136 0 H 2 1.0809778 1 103.3147610 3 -134.1107870 0 H 2 1.0762910 1 115.3002797 3 113.2652880 0 H 2 1.0775835 1 116.8427004 3 -23.8521342 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5558783 * 1.0834767 * 1.0776979 * 2 C 1.5558783 * 0.0000000 2.2254326 * 2.1622464 * 3 H 1.0834767 * 2.2254326 * 0.0000000 1.7404509 * 4 H 1.0776979 * 2.1622464 * 1.7404509 * 0.0000000 5 H 1.0808605 * 2.1825339 * 1.7530618 * 1.7459053 * 6 H 2.0890048 * 1.0809778 * 2.9266445 * 2.1720081 * 7 H 2.2384062 * 1.0762910 * 2.9505947 * 2.9636361 * 8 H 2.2574424 * 1.0775835 * 2.5116417 * 2.8091191 * H H H H 1 C 1.0808605 * 2.0890048 * 2.2384062 * 2.2574424 * 2 C 2.1825339 * 1.0809778 * 1.0762910 * 1.0775835 * 3 H 1.7530618 * 2.9266445 * 2.9505947 * 2.5116417 * 4 H 1.7459053 * 2.1720081 * 2.9636361 * 2.8091191 * 5 H 0.0000000 2.7223211 * 2.3982157 * 3.0684220 6 H 2.7223211 * 0.0000000 1.6986459 * 1.6696831 * 7 H 2.3982157 * 1.6986459 * 0.0000000 1.8008451 * 8 H 3.0684220 1.6696831 * 1.8008451 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08378633E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 303.54%, TOTAL = 95.42% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.288783485 -78.288783485 0.053747078 0.019783801 0.000000000 1.000000000 2 1 0 -78.293963397 -0.005179912 0.023104977 0.005989250 0.000000000 1.000000000 3 2 0 -78.294511635 -0.000548238 0.000837144 0.000320987 0.000000000 1.000000000 4 3 0 -78.294512760 -0.000001125 0.000335619 0.000086690 0.000000000 1.000000000 5 4 0 -78.294512850 -0.000000090 0.000018366 0.000009730 0.000000000 1.000000000 6 5 0 -78.294512851 -0.000000001 0.000003586 0.000001828 0.000000000 1.000000000 7 6 0 -78.294512851 0.000000000 0.000000773 0.000000352 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2945128509 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 173.89%, TOTAL = 95.43% NSERCH= 3 ENERGY= -78.2945129 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0105038 -0.0078250 -0.0118666 2 C 6.0 0.0081661 0.0179292 0.0439022 3 H 1.0 -0.0021589 -0.0025765 -0.0036747 4 H 1.0 0.0036771 0.0010441 0.0057281 5 H 1.0 0.0021392 0.0028019 -0.0026367 6 H 1.0 -0.0074355 0.0074945 0.0036176 7 H 1.0 0.0012190 -0.0070569 -0.0168925 8 H 1.0 0.0048967 -0.0118114 -0.0181775 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5558783 0.0070367 2 STRETCH 3 1 1.0834767 -0.0023411 3 BEND 3 1 2 113.7500785 0.0070803 4 STRETCH 4 1 1.0776979 -0.0066812 5 BEND 4 1 2 109.0237827 -0.0033698 6 TORSION 4 1 2 3 119.6730147 0.0004126 7 STRETCH 5 1 1.0808605 -0.0043455 8 BEND 5 1 2 110.4374247 -0.0013708 9 TORSION 5 1 2 3 -121.8619136 -0.0004053 10 STRETCH 6 2 1.0809778 -0.0081896 11 BEND 6 2 1 103.3147610 -0.0113972 12 TORSION 6 2 1 3 -134.1107870 0.0102026 13 STRETCH 7 2 1.0762910 -0.0069638 14 BEND 7 2 1 115.3002797 0.0089013 15 TORSION 7 2 1 3 113.2652880 0.0301583 16 STRETCH 8 2 1.0775835 -0.0066707 17 BEND 8 2 1 116.8427004 0.0173537 18 TORSION 8 2 1 3 -23.8521342 -0.0352681 MAXIMUM GRADIENT = 0.0352681 RMS GRADIENT = 0.0110567 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0178962946 PREDICTED ENERGY CHANGE WAS -0.0138636940 RATIO= 1.291 GDIIS STEP HAS LENGTH = 0.426686 RADIUS OF STEP TAKEN= 0.42669 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01614282 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00020790 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7726378226 -0.0010919897 0.0101463792 C 6.0 0.7756431516 0.0019239543 -0.0083906709 H 1.0 -1.1720709746 0.9811913683 0.2322393614 H 1.0 -1.1537796287 -0.3050415086 -0.9610797483 H 1.0 -1.1554672718 -0.7173331317 0.7306695874 H 1.0 1.1137284414 -0.3804645279 -0.9773531560 H 1.0 1.1716668517 -0.5943350267 0.8168540920 H 1.0 1.1601386431 1.0060768435 0.1377650144 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9260423 1.5483949 2 STRETCH 3 1 2.0473268 1.0833987 3 BEND 3 1 2 1.9491019 111.6753099 4 STRETCH 4 1 2.0535808 1.0867081 5 BEND 4 1 2 1.9182982 109.9103883 6 TORSION 4 1 2 3 2.0896496 119.7281013 7 STRETCH 5 1 2.0516486 1.0856857 8 BEND 5 1 2 1.9410153 111.2119834 9 TORSION 5 1 2 3 -2.1383667 -122.5193855 10 STRETCH 6 2 2.0695831 1.0951762 11 BEND 6 2 1 1.8950414 108.5778760 12 TORSION 6 2 1 3 -2.1662770 -124.1185280 13 STRETCH 7 2 2.0643807 1.0924232 14 BEND 7 2 1 1.9309147 110.6332607 15 TORSION 7 2 1 3 1.9768522 113.2652880 16 STRETCH 8 2 2.0506109 1.0851365 17 BEND 8 2 1 1.9331682 110.7623767 18 TORSION 8 2 1 3 -0.0684192 -3.9201332 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5483949 H 1 1.0833987 2 111.6753099 H 1 1.0867081 2 109.9103883 3 119.7281013 0 H 1 1.0856857 2 111.2119834 3 -122.5193855 0 H 2 1.0951762 1 108.5778760 3 -124.1185280 0 H 2 1.0924232 1 110.6332607 3 113.2652880 0 H 2 1.0851365 1 110.7623767 3 -3.9201332 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5483949 * 1.0833987 * 1.0867081 * 2 C 1.5483949 * 0.0000000 2.1932756 * 2.1735953 * 3 H 1.0833987 * 2.1932756 * 0.0000000 1.7546339 * 4 H 1.0867081 * 2.1735953 * 1.7546339 * 0.0000000 5 H 1.0856857 * 2.1892301 * 1.7702242 * 1.7412648 * 6 H 2.1627428 * 1.0951762 * 2.9226871 * 2.2688205 * 7 H 2.1870152 * 1.0924232 * 2.8839495 * 2.9415032 * 8 H 2.1831858 * 1.0851365 * 2.3342550 * 2.8776221 * H H H H 1 C 1.0856857 * 2.1627428 * 2.1870152 * 2.1831858 * 2 C 2.1892301 * 1.0951762 * 1.0924232 * 1.0851365 * 3 H 1.7702242 * 2.9226871 * 2.8839495 * 2.3342550 * 4 H 1.7412648 * 2.2688205 * 2.9415032 * 2.8776221 * 5 H 0.0000000 2.8600824 * 2.3319755 * 2.9468133 * 6 H 2.8600824 * 0.0000000 1.8078377 * 1.7799268 * 7 H 2.3319755 * 1.8078377 * 0.0000000 1.7385664 * 8 H 2.9468133 * 1.7799268 * 1.7385664 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07686068E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.294473871 -78.294473871 0.054263562 0.021185098 0.000000000 1.000000000 2 1 0 -78.299967550 -0.005493679 0.024022057 0.006924092 0.000000000 1.000000000 3 2 0 -78.300580754 -0.000613204 0.000975802 0.000483423 0.000000000 1.000000000 4 3 0 -78.300582440 -0.000001686 0.000371565 0.000074620 0.000000000 1.000000000 5 4 0 -78.300582545 -0.000000105 0.000013851 0.000007282 0.000000000 1.000000000 6 5 0 -78.300582546 -0.000000001 0.000003677 0.000001949 0.000000000 1.000000000 7 6 0 -78.300582546 0.000000000 0.000000422 0.000000248 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3005825459 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 97.88%, TOTAL = 95.34% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 240.15%, TOTAL = 95.43% NSERCH= 4 ENERGY= -78.3005825 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000079 0.0060071 0.0049772 2 C 6.0 0.0036587 0.0007699 -0.0019758 3 H 1.0 0.0013646 -0.0003405 -0.0027479 4 H 1.0 0.0009172 -0.0026291 -0.0005607 5 H 1.0 0.0003870 -0.0030444 -0.0023711 6 H 1.0 -0.0055615 -0.0015406 -0.0124693 7 H 1.0 0.0000166 0.0019932 0.0099388 8 H 1.0 -0.0007746 -0.0012156 0.0052088 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5483949 -0.0026691 2 STRETCH 3 1 1.0833987 -0.0013751 3 BEND 3 1 2 111.6753099 -0.0019582 4 STRETCH 4 1 1.0867081 0.0009148 5 BEND 4 1 2 109.9103883 -0.0026870 6 TORSION 4 1 2 3 119.7281013 0.0045361 7 STRETCH 5 1 1.0856857 0.0002984 8 BEND 5 1 2 111.2119834 -0.0011386 9 TORSION 5 1 2 3 -122.5193855 -0.0073191 10 STRETCH 6 2 1.0951762 0.0098533 11 BEND 6 2 1 108.5778760 -0.0186765 12 TORSION 6 2 1 3 -124.1185280 0.0062844 13 STRETCH 7 2 1.0924232 0.0064261 14 BEND 7 2 1 110.6332607 -0.0052124 15 TORSION 7 2 1 3 113.2652880 -0.0143385 16 STRETCH 8 2 1.0851365 -0.0006978 17 BEND 8 2 1 110.7623767 -0.0012981 18 TORSION 8 2 1 3 -3.9201332 0.0102043 MAXIMUM GRADIENT = 0.0186765 RMS GRADIENT = 0.0064833 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0060696950 PREDICTED ENERGY CHANGE WAS -0.0076025611 RATIO= 0.798 GDIIS STEP HAS LENGTH = 0.093348 RADIUS OF STEP TAKEN= 0.09335 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00075650 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000018 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7750083316 -0.0034472552 0.0089093526 C 6.0 0.7739976697 0.0025995976 -0.0060599832 H 1.0 -1.1797088812 0.9744016871 0.2469959867 H 1.0 -1.1671685324 -0.2742651483 -0.9668028107 H 1.0 -1.1618785639 -0.7119154140 0.7338635320 H 1.0 1.1540668801 -0.3889764853 -0.9453597570 H 1.0 1.1950184080 -0.5959749401 0.7947846780 H 1.0 1.1717044680 1.0068232922 0.1025914863 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9273561 1.5490901 2 STRETCH 3 1 2.0498576 1.0847379 3 BEND 3 1 2 1.9516013 111.8185174 4 STRETCH 4 1 2.0520252 1.0858850 5 BEND 4 1 2 1.9320149 110.6963002 6 TORSION 4 1 2 3 2.0738128 118.8207236 7 STRETCH 5 1 2.0502913 1.0849674 8 BEND 5 1 2 1.9450302 111.4420211 9 TORSION 5 1 2 3 -2.1115346 -120.9820220 10 STRETCH 6 2 2.0528276 1.0863096 11 BEND 6 2 1 1.9356380 110.9038897 12 TORSION 6 2 1 3 -2.2032354 -126.2360890 13 STRETCH 7 2 2.0500716 1.0848512 14 BEND 7 2 1 1.9592766 112.2582819 15 TORSION 7 2 1 3 1.9768522 113.2652880 16 STRETCH 8 2 2.0514116 1.0855603 17 BEND 8 2 1 1.9487128 111.6530213 18 TORSION 8 2 1 3 -0.1229543 -7.0447617 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5490901 H 1 1.0847379 2 111.8185174 H 1 1.0858850 2 110.6963002 3 118.8207236 0 H 1 1.0849674 2 111.4420211 3 -120.9820220 0 H 2 1.0863096 1 110.9038897 3 -126.2360890 0 H 2 1.0848512 1 112.2582819 3 113.2652880 0 H 2 1.0855603 1 111.6530213 3 -7.0447617 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5490901 * 1.0847379 * 1.0858850 * 2 C 1.5490901 * 0.0000000 2.1966807 * 2.1835309 * 3 H 1.0847379 * 2.1966807 * 0.0000000 1.7414458 * 4 H 1.0858850 * 2.1835309 * 1.7414458 * 0.0000000 5 H 1.0849674 * 2.1921759 * 1.7552844 * 1.7560842 * 6 H 2.1864568 * 1.0863096 * 2.9541533 * 2.3241670 * 7 H 2.2022022 * 1.0848512 * 2.8992214 * 2.9642225 * 8 H 2.1952480 * 1.0855603 * 2.3560663 * 2.8731722 * H H H H 1 C 1.0849674 * 2.1864568 * 2.2022022 * 2.1952480 * 2 C 2.1921759 * 1.0863096 * 1.0848512 * 1.0855603 * 3 H 1.7552844 * 2.9541533 * 2.8992214 * 2.3560663 * 4 H 1.7560842 * 2.3241670 * 2.9642225 * 2.8731722 * 5 H 0.0000000 2.8788337 * 2.3605332 * 2.9661721 * 6 H 2.8788337 * 0.0000000 1.7528913 * 1.7454999 * 7 H 2.3605332 * 1.7528913 * 0.0000000 1.7460347 * 8 H 2.9661721 * 1.7454999 * 1.7460347 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07690309E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301458364 -78.301458364 0.006797420 0.003108842 0.000000000 1.000000000 2 1 0 -78.301602713 -0.000144349 0.003043160 0.000892058 0.000000000 1.000000000 3 2 0 -78.301616171 -0.000013458 0.000146773 0.000094297 0.000000000 1.000000000 4 3 0 -78.301616256 -0.000000085 0.000048433 0.000023614 0.000000000 1.000000000 5 4 0 -78.301616261 -0.000000005 0.000003079 0.000002526 0.000000000 1.000000000 6 5 0 -78.301616261 0.000000000 0.000000660 0.000000365 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016162611 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 293.65%, TOTAL = 95.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% NSERCH= 5 ENERGY= -78.3016163 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0005240 -0.0001154 0.0027245 2 C 6.0 -0.0023010 -0.0022858 0.0025688 3 H 1.0 -0.0016235 -0.0009606 -0.0027143 4 H 1.0 -0.0002977 0.0014087 -0.0004413 5 H 1.0 -0.0000996 0.0005301 -0.0000494 6 H 1.0 0.0006677 0.0012671 -0.0009275 7 H 1.0 0.0022748 0.0012364 -0.0011080 8 H 1.0 0.0019033 -0.0010805 -0.0000527 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5490901 0.0025367 2 STRETCH 3 1 1.0847379 -0.0008560 3 BEND 3 1 2 111.8185174 0.0042374 4 STRETCH 4 1 1.0858850 0.0001527 5 BEND 4 1 2 110.6963002 0.0005132 6 TORSION 4 1 2 3 118.8207236 -0.0028355 7 STRETCH 5 1 1.0849674 -0.0003436 8 BEND 5 1 2 111.4420211 0.0004904 9 TORSION 5 1 2 3 -120.9820220 0.0006557 10 STRETCH 6 2 1.0863096 0.0005789 11 BEND 6 2 1 110.9038897 0.0010439 12 TORSION 6 2 1 3 -126.2360890 0.0029197 13 STRETCH 7 2 1.0848512 -0.0006173 14 BEND 7 2 1 112.2582819 0.0055911 15 TORSION 7 2 1 3 113.2652880 -0.0006353 16 STRETCH 8 2 1.0855603 -0.0003075 17 BEND 8 2 1 111.6530213 0.0044429 18 TORSION 8 2 1 3 -7.0447617 0.0001662 MAXIMUM GRADIENT = 0.0055911 RMS GRADIENT = 0.0023057 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0010337152 PREDICTED ENERGY CHANGE WAS -0.0011479690 RATIO= 0.900 GDIIS STEP HAS LENGTH = 0.035288 RADIUS OF STEP TAKEN= 0.03529 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00011157 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7729676307 -0.0039752562 0.0085891320 C 6.0 0.7729066574 0.0037987668 -0.0058760263 H 1.0 -1.1628073881 0.9792443349 0.2548112873 H 1.0 -1.1641742784 -0.2761200516 -0.9663372279 H 1.0 -1.1576810777 -0.7168294812 0.7304948298 H 1.0 1.1488772392 -0.3946001270 -0.9414567581 H 1.0 1.1783216318 -0.6033383834 0.7958643429 H 1.0 1.1581898726 1.0137452139 0.0943191096 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9214439 1.5459615 2 STRETCH 3 1 2.0521774 1.0859655 3 BEND 3 1 2 1.9353456 110.8871357 4 STRETCH 4 1 2.0506679 1.0851667 5 BEND 4 1 2 1.9319335 110.6916360 6 TORSION 4 1 2 3 2.0816378 119.2690624 7 STRETCH 5 1 2.0504298 1.0850407 8 BEND 5 1 2 1.9434307 111.3503771 9 TORSION 5 1 2 3 -2.1096072 -120.8715892 10 STRETCH 6 2 2.0487515 1.0841526 11 BEND 6 2 1 1.9315661 110.6705853 12 TORSION 6 2 1 3 -2.2179061 -127.0766576 13 STRETCH 7 2 2.0490805 1.0843267 14 BEND 7 2 1 1.9434963 111.3541356 15 TORSION 7 2 1 3 1.9768522 113.2652880 16 STRETCH 8 2 2.0514403 1.0855754 17 BEND 8 2 1 1.9376778 111.0207579 18 TORSION 8 2 1 3 -0.1388008 -7.9527020 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5459615 H 1 1.0859655 2 110.8871357 H 1 1.0851667 2 110.6916360 3 119.2690624 0 H 1 1.0850407 2 111.3503771 3 -120.8715892 0 H 2 1.0841526 1 110.6705853 3 -127.0766576 0 H 2 1.0843267 1 111.3541356 3 113.2652880 0 H 2 1.0855754 1 111.0207579 3 -7.9527020 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5459615 * 1.0859655 * 1.0851667 * 2 C 1.5459615 * 0.0000000 2.1832180 * 2.1801658 * 3 H 1.0859655 * 2.1832180 * 0.0000000 1.7513267 * 4 H 1.0851667 * 2.1801658 * 1.7513267 * 0.0000000 5 H 1.0850407 * 2.1883135 * 1.7615242 * 1.7531417 * 6 H 2.1791426 * 1.0841526 * 2.9431941 * 2.3162176 * 7 H 2.1878227 * 1.0843267 * 2.8771847 * 2.9495276 * 8 H 2.1845993 * 1.0855754 * 2.3267953 * 2.8604404 * H H H H 1 C 1.0850407 * 2.1791426 * 2.1878227 * 2.1845993 * 2 C 2.1883135 * 1.0841526 * 1.0843267 * 1.0855754 * 3 H 1.7615242 * 2.9431941 * 2.8771847 * 2.3267953 * 4 H 1.7531417 * 2.3162176 * 2.9495276 * 2.8604404 * 5 H 0.0000000 2.8669610 * 2.3396714 * 2.9602139 * 6 H 2.8669610 * 0.0000000 1.7500638 * 1.7482434 * 7 H 2.3396714 * 1.7500638 * 0.0000000 1.7628189 * 8 H 2.9602139 * 1.7482434 * 1.7628189 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07987469E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 274.97%, TOTAL = 95.48% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301695025 -78.301695025 0.002008815 0.001155482 0.000000000 1.000000000 2 1 0 -78.301712888 -0.000017863 0.000881583 0.000362056 0.000000000 1.000000000 3 2 0 -78.301714585 -0.000001697 0.000055587 0.000029694 0.000000000 1.000000000 4 3 0 -78.301714595 -0.000000009 0.000018253 0.000009236 0.000000000 1.000000000 5 4 0 -78.301714595 -0.000000001 0.000001247 0.000001089 0.000000000 1.000000000 6 5 0 -78.301714595 0.000000000 0.000000314 0.000000119 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3017145953 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 252.75%, TOTAL = 95.53% NSERCH= 6 ENERGY= -78.3017146 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002534 -0.0012050 0.0018113 2 C 6.0 0.0000887 -0.0002661 0.0025609 3 H 1.0 0.0006439 0.0012856 -0.0016292 4 H 1.0 0.0006866 -0.0000762 0.0001524 5 H 1.0 0.0003049 -0.0003690 -0.0004728 6 H 1.0 -0.0008637 0.0012507 0.0007326 7 H 1.0 -0.0006228 -0.0012481 -0.0017285 8 H 1.0 -0.0004912 0.0006281 -0.0014268 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5459615 -0.0018883 2 STRETCH 3 1 1.0859655 0.0005635 3 BEND 3 1 2 110.8871357 -0.0019033 4 STRETCH 4 1 1.0851667 -0.0003654 5 BEND 4 1 2 110.6916360 -0.0012181 6 TORSION 4 1 2 3 119.2690624 0.0002283 7 STRETCH 5 1 1.0850407 -0.0001803 8 BEND 5 1 2 111.3503771 -0.0005324 9 TORSION 5 1 2 3 -120.8715892 -0.0011344 10 STRETCH 6 2 1.0841526 -0.0013913 11 BEND 6 2 1 110.6705853 -0.0008169 12 TORSION 6 2 1 3 -127.0766576 0.0016623 13 STRETCH 7 2 1.0843267 -0.0008121 14 BEND 7 2 1 111.3541356 -0.0006977 15 TORSION 7 2 1 3 113.2652880 0.0038913 16 STRETCH 8 2 1.0855754 0.0002783 17 BEND 8 2 1 111.0207579 -0.0012626 18 TORSION 8 2 1 3 -7.9527020 -0.0028502 MAXIMUM GRADIENT = 0.0028502 RMS GRADIENT = 0.0012267 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000983342 PREDICTED ENERGY CHANGE WAS -0.0001483013 RATIO= 0.663 GDIIS STEP HAS LENGTH = 0.015585 RADIUS OF STEP TAKEN= 0.01559 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002568 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000008 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7736266488 -0.0039704623 0.0085740481 C 6.0 0.7739094941 0.0039334657 -0.0069283538 H 1.0 -1.1671232451 0.9775962476 0.2529278026 H 1.0 -1.1694841522 -0.2780702391 -0.9642588794 H 1.0 -1.1597665323 -0.7132091165 0.7335497619 H 1.0 1.1540807572 -0.3946504058 -0.9424631394 H 1.0 1.1782945700 -0.6030102672 0.7971806780 H 1.0 1.1606308118 1.0117843703 0.1034688456 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9246043 1.5476340 2 STRETCH 3 1 2.0510464 1.0853670 3 BEND 3 1 2 1.9392363 111.1100582 4 STRETCH 4 1 2.0512346 1.0854666 5 BEND 4 1 2 1.9358270 110.9147161 6 TORSION 4 1 2 3 2.0822227 119.3025748 7 STRETCH 5 1 2.0507780 1.0852250 8 BEND 5 1 2 1.9453126 111.4582027 9 TORSION 5 1 2 3 -2.1067827 -120.7097557 10 STRETCH 6 2 2.0515713 1.0856448 11 BEND 6 2 1 1.9357594 110.9108454 12 TORSION 6 2 1 3 -2.2165597 -126.9995179 13 STRETCH 7 2 2.0514623 1.0855871 14 BEND 7 2 1 1.9414289 111.2356795 15 TORSION 7 2 1 3 1.9768522 113.2652880 16 STRETCH 8 2 2.0505961 1.0851287 17 BEND 8 2 1 1.9391550 111.1053971 18 TORSION 8 2 1 3 -0.1266006 -7.2536810 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5476340 H 1 1.0853670 2 111.1100582 H 1 1.0854666 2 110.9147161 3 119.3025748 0 H 1 1.0852250 2 111.4582027 3 -120.7097557 0 H 2 1.0856448 1 110.9108454 3 -126.9995179 0 H 2 1.0855871 1 111.2356795 3 113.2652880 0 H 2 1.0851287 1 111.1053971 3 -7.2536810 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5476340 * 1.0853670 * 1.0854666 * 2 C 1.5476340 * 0.0000000 2.1870420 * 2.1846708 * 3 H 1.0853670 * 2.1870420 * 0.0000000 1.7487845 * 4 H 1.0854666 * 2.1846708 * 1.7487845 * 0.0000000 5 H 1.0852250 * 2.1912791 * 1.7578038 * 1.7527106 * 6 H 2.1847559 * 1.0856448 * 2.9495777 * 2.3265898 * 7 H 2.1887772 * 1.0855871 * 2.8801932 * 2.9530188 * 8 H 2.1868047 * 1.0851287 * 2.3327978 * 2.8693559 * H H H H 1 C 1.0852250 * 2.1847559 * 2.1887772 * 2.1868047 * 2 C 2.1912791 * 1.0856448 * 1.0855871 * 1.0851287 * 3 H 1.7578038 * 2.9495777 * 2.8801932 * 2.3327978 * 4 H 1.7527106 * 2.3265898 * 2.9530188 * 2.8693559 * 5 H 0.0000000 2.8747849 * 2.3415214 * 2.9591972 * 6 H 2.8747849 * 0.0000000 1.7522445 * 1.7527337 * 7 H 2.3415214 * 1.7522445 * 0.0000000 1.7575864 * 8 H 2.9591972 * 1.7527337 * 1.7575864 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07838690E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301742716 -78.301742716 0.001885053 0.000665573 0.000000000 1.000000000 2 1 0 -78.301749457 -0.000006741 0.000847708 0.000222150 0.000000000 1.000000000 3 2 0 -78.301750177 -0.000000720 0.000043511 0.000013625 0.000000000 1.000000000 4 3 0 -78.301750180 -0.000000003 0.000010358 0.000002885 0.000000000 1.000000000 5 4 0 -78.301750180 0.000000000 0.000000783 0.000000540 0.000000000 1.000000000 6 5 0 -78.301750180 0.000000000 0.000000136 0.000000073 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3017501804 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 252.25%, TOTAL = 95.49% NSERCH= 7 ENERGY= -78.3017502 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003143 -0.0007248 0.0020840 2 C 6.0 0.0003054 0.0011800 0.0008898 3 H 1.0 0.0000263 0.0003184 -0.0016701 4 H 1.0 -0.0000144 0.0001459 0.0001371 5 H 1.0 -0.0002792 -0.0000497 -0.0003197 6 H 1.0 -0.0001111 0.0002812 -0.0002620 7 H 1.0 0.0000429 -0.0010558 -0.0006106 8 H 1.0 -0.0002842 -0.0000953 -0.0002485 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5476340 -0.0000431 2 STRETCH 3 1 1.0853670 -0.0000976 3 BEND 3 1 2 111.1100582 -0.0000210 4 STRETCH 4 1 1.0854666 -0.0001544 5 BEND 4 1 2 110.9147161 0.0001541 6 TORSION 4 1 2 3 119.3025748 -0.0001990 7 STRETCH 5 1 1.0852250 -0.0000818 8 BEND 5 1 2 111.4582027 0.0006745 9 TORSION 5 1 2 3 -120.7097557 -0.0004967 10 STRETCH 6 2 1.0856448 0.0000837 11 BEND 6 2 1 110.9108454 -0.0003006 12 TORSION 6 2 1 3 -126.9995179 0.0006952 13 STRETCH 7 2 1.0855871 0.0001539 14 BEND 7 2 1 111.2356795 -0.0000268 15 TORSION 7 2 1 3 113.2652880 0.0023148 16 STRETCH 8 2 1.0851287 -0.0002151 17 BEND 8 2 1 111.1053971 -0.0004500 18 TORSION 8 2 1 3 -7.2536810 -0.0004575 MAXIMUM GRADIENT = 0.0006952 RMS GRADIENT = 0.0003224 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000355851 PREDICTED ENERGY CHANGE WAS -0.0000319994 RATIO= 1.112 GDIIS STEP HAS LENGTH = 0.005983 RADIUS OF STEP TAKEN= 0.00598 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000440 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739107943 -0.0039675804 0.0083881264 C 6.0 0.7737556050 0.0041401713 -0.0071632817 H 1.0 -1.1674038344 0.9775631204 0.2534438568 H 1.0 -1.1695855329 -0.2788478169 -0.9645826992 H 1.0 -1.1568149261 -0.7128444173 0.7356448395 H 1.0 1.1556190234 -0.3954299951 -0.9416711361 H 1.0 1.1771479502 -0.6035434683 0.7968799196 H 1.0 1.1628851317 1.0110476439 0.1057012716 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9248534 1.5477658 2 STRETCH 3 1 2.0512815 1.0854914 3 BEND 3 1 2 1.9390756 111.1008464 4 STRETCH 4 1 2.0517151 1.0857209 5 BEND 4 1 2 1.9355655 110.8997337 6 TORSION 4 1 2 3 2.0835356 119.3777974 7 STRETCH 5 1 2.0510488 1.0853683 8 BEND 5 1 2 1.9421943 111.2795339 9 TORSION 5 1 2 3 -2.1042510 -120.5646990 10 STRETCH 6 2 2.0517074 1.0857168 11 BEND 6 2 1 1.9373641 111.0027881 12 TORSION 6 2 1 3 -2.2185774 -127.1151219 13 STRETCH 7 2 2.0514544 1.0855829 14 BEND 7 2 1 1.9403428 111.1734514 15 TORSION 7 2 1 3 1.9768522 113.2652880 16 STRETCH 8 2 2.0510475 1.0853676 17 BEND 8 2 1 1.9415469 111.2424418 18 TORSION 8 2 1 3 -0.1246875 -7.1440702 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5477658 H 1 1.0854914 2 111.1008464 H 1 1.0857209 2 110.8997337 3 119.3777974 0 H 1 1.0853683 2 111.2795339 3 -120.5646990 0 H 2 1.0857168 1 111.0027881 3 -127.1151219 0 H 2 1.0855829 1 111.1734514 3 113.2652880 0 H 2 1.0853676 1 111.2424418 3 -7.1440702 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5477658 * 1.0854914 * 1.0857209 * 2 C 1.5477658 * 0.0000000 2.1871370 * 2.1847904 * 3 H 1.0854914 * 2.1871370 * 0.0000000 1.7499034 * 4 H 1.0857209 * 2.1847904 * 1.7499034 * 0.0000000 5 H 1.0853683 * 2.1892769 * 1.7578702 * 1.7547905 * 6 H 2.1860789 * 1.0857168 * 2.9512447 * 2.3282381 * 7 H 2.1881135 * 1.0855829 * 2.8796083 * 2.9521748 * 8 H 2.1888134 * 1.0853676 * 2.3352079 * 2.8722391 * H H H H 1 C 1.0853683 * 2.1860789 * 2.1881135 * 2.1888134 * 2 C 2.1892769 * 1.0857168 * 1.0855829 * 1.0853676 * 3 H 1.7578702 * 2.9512447 * 2.8796083 * 2.3352079 * 4 H 1.7547905 * 2.3282381 * 2.9521748 * 2.8722391 * 5 H 0.0000000 2.8742811 * 2.3373231 * 2.9579792 * 6 H 2.8742811 * 0.0000000 1.7510952 * 1.7536308 * 7 H 2.3373231 * 1.7510952 * 0.0000000 1.7563701 * 8 H 2.9579792 * 1.7536308 * 1.7563701 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07817873E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301752519 -78.301752519 0.000700624 0.000361102 0.000000000 1.000000000 2 1 0 -78.301753810 -0.000001291 0.000334193 0.000123321 0.000000000 1.000000000 3 2 0 -78.301753953 -0.000000143 0.000013708 0.000007650 0.000000000 1.000000000 4 3 0 -78.301753954 -0.000000001 0.000005545 0.000001531 0.000000000 1.000000000 5 4 0 -78.301753954 0.000000000 0.000000320 0.000000156 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3017539535 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 859.80%, TOTAL = 95.53% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% NSERCH= 8 ENERGY= -78.3017540 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001966 -0.0008286 0.0019019 2 C 6.0 -0.0002205 0.0012991 0.0005410 3 H 1.0 0.0000413 0.0004028 -0.0014949 4 H 1.0 0.0000836 0.0001622 -0.0002228 5 H 1.0 0.0000492 -0.0000716 0.0000592 6 H 1.0 0.0000933 0.0000406 -0.0001509 7 H 1.0 0.0001004 -0.0009804 -0.0006703 8 H 1.0 0.0000494 -0.0000240 0.0000369 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5477658 0.0000267 2 STRETCH 3 1 1.0854914 0.0000118 3 BEND 3 1 2 111.1008464 -0.0001378 4 STRETCH 4 1 1.0857209 0.0001281 5 BEND 4 1 2 110.8997337 -0.0002908 6 TORSION 4 1 2 3 119.3777974 -0.0004129 7 STRETCH 5 1 1.0853683 0.0000691 8 BEND 5 1 2 111.2795339 -0.0001614 9 TORSION 5 1 2 3 -120.5646990 -0.0000184 10 STRETCH 6 2 1.0857168 0.0001478 11 BEND 6 2 1 111.0027881 0.0000923 12 TORSION 6 2 1 3 -127.1151219 0.0001844 13 STRETCH 7 2 1.0855829 0.0000897 14 BEND 7 2 1 111.1734514 0.0001531 15 TORSION 7 2 1 3 113.2652880 0.0022690 16 STRETCH 8 2 1.0853676 -0.0000008 17 BEND 8 2 1 111.2424418 0.0001081 18 TORSION 8 2 1 3 -7.1440702 0.0000763 MAXIMUM GRADIENT = 0.0004129 RMS GRADIENT = 0.0001556 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000037731 PREDICTED ENERGY CHANGE WAS -0.0000039258 RATIO= 0.961 GDIIS STEP HAS LENGTH = 0.003453 RADIUS OF STEP TAKEN= 0.00345 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000077 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7738328594 -0.0039111225 0.0082481731 C 6.0 0.7738380507 0.0042962940 -0.0071437488 H 1.0 -1.1679456875 0.9771787339 0.2541335913 H 1.0 -1.1706048905 -0.2796289342 -0.9638860645 H 1.0 -1.1566404803 -0.7128390534 0.7354022090 H 1.0 1.1554899161 -0.3961361747 -0.9411612733 H 1.0 1.1762861150 -0.6042423050 0.7965533495 H 1.0 1.1633532153 1.0110816403 0.1058080657 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9248599 1.5477692 2 STRETCH 3 1 2.0513078 1.0855054 3 BEND 3 1 2 1.9396060 111.1312389 4 STRETCH 4 1 2.0514571 1.0855843 5 BEND 4 1 2 1.9368249 110.9718936 6 TORSION 4 1 2 3 2.0854574 119.4879059 7 STRETCH 5 1 2.0509175 1.0852988 8 BEND 5 1 2 1.9420943 111.2738064 9 TORSION 5 1 2 3 -2.1033863 -120.5151549 10 STRETCH 6 2 2.0513698 1.0855381 11 BEND 6 2 1 1.9370891 110.9870300 12 TORSION 6 2 1 3 -2.2204809 -127.2241838 13 STRETCH 7 2 2.0512128 1.0854551 14 BEND 7 2 1 1.9394981 111.1250545 15 TORSION 7 2 1 3 1.9768522 113.2652880 16 STRETCH 8 2 2.0511120 1.0854017 17 BEND 8 2 1 1.9419902 111.2678431 18 TORSION 8 2 1 3 -0.1255463 -7.1932758 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5477692 H 1 1.0855054 2 111.1312389 H 1 1.0855843 2 110.9718936 3 119.4879059 0 H 1 1.0852988 2 111.2738064 3 -120.5151549 0 H 2 1.0855381 1 110.9870300 3 -127.2241838 0 H 2 1.0854551 1 111.1250545 3 113.2652880 0 H 2 1.0854017 1 111.2678431 3 -7.1932758 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5477692 * 1.0855054 * 1.0855843 * 2 C 1.5477692 * 0.0000000 2.1875306 * 2.1855955 * 3 H 1.0855054 * 2.1875306 * 0.0000000 1.7501841 * 4 H 1.0855843 * 2.1855955 * 1.7501841 * 0.0000000 5 H 1.0852988 * 2.1891562 * 1.7572443 * 1.7536951 * 6 H 2.1857505 * 1.0855381 * 2.9517921 * 2.3291216 * 7 H 2.1874155 * 1.0854551 * 2.8793288 * 2.9516806 * 8 H 2.1891592 * 1.0854017 * 2.3362586 * 2.8735935 * H H H H 1 C 1.0852988 * 2.1857505 * 2.1874155 * 2.1891592 * 2 C 2.1891562 * 1.0855381 * 1.0854551 * 1.0854017 * 3 H 1.7572443 * 2.9517921 * 2.8793288 * 2.3362586 * 4 H 1.7536951 * 2.3291216 * 2.9516806 * 2.8735935 * 5 H 0.0000000 2.8735192 * 2.3362532 * 2.9581518 * 6 H 2.8735192 * 0.0000000 1.7502551 * 1.7539865 * 7 H 2.3362532 * 1.7502551 * 0.0000000 1.7568630 * 8 H 2.9581518 * 1.7539865 * 1.7568630 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07824586E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301754677 -78.301754677 0.000242778 0.000137222 0.000000000 1.000000000 2 1 0 -78.301754869 -0.000000192 0.000113580 0.000048656 0.000000000 1.000000000 3 2 0 -78.301754888 -0.000000020 0.000005926 0.000003278 0.000000000 1.000000000 4 3 0 -78.301754888 0.000000000 0.000002386 0.000000827 0.000000000 1.000000000 5 4 0 -78.301754888 0.000000000 0.000000130 0.000000053 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3017548883 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 112.41%, TOTAL = 95.40% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.75%, TOTAL = 95.51% NSERCH= 9 ENERGY= -78.3017549 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000048 -0.0007891 0.0016152 2 C 6.0 0.0000117 0.0014490 0.0005680 3 H 1.0 -0.0000195 0.0003629 -0.0013695 4 H 1.0 -0.0000276 0.0000391 -0.0000019 5 H 1.0 -0.0000179 -0.0000165 -0.0000656 6 H 1.0 0.0000182 -0.0000350 0.0000529 7 H 1.0 -0.0000107 -0.0010536 -0.0008343 8 H 1.0 0.0000506 0.0000433 0.0000352 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5477692 0.0000738 2 STRETCH 3 1 1.0855054 0.0000249 3 BEND 3 1 2 111.1312389 -0.0000109 4 STRETCH 4 1 1.0855843 0.0000018 5 BEND 4 1 2 110.9718936 0.0000586 6 TORSION 4 1 2 3 119.4879059 -0.0000735 7 STRETCH 5 1 1.0852988 -0.0000269 8 BEND 5 1 2 111.2738064 0.0000596 9 TORSION 5 1 2 3 -120.5151549 -0.0001103 10 STRETCH 6 2 1.0855381 -0.0000262 11 BEND 6 2 1 110.9870300 0.0000591 12 TORSION 6 2 1 3 -127.2241838 -0.0001021 13 STRETCH 7 2 1.0854551 -0.0000310 14 BEND 7 2 1 111.1250545 0.0000070 15 TORSION 7 2 1 3 113.2652880 0.0025708 16 STRETCH 8 2 1.0854017 0.0000620 17 BEND 8 2 1 111.2678431 0.0000617 18 TORSION 8 2 1 3 -7.1932758 0.0000582 MAXIMUM GRADIENT = 0.0001103 RMS GRADIENT = 0.0000568 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000009347 PREDICTED ENERGY CHANGE WAS -0.0000009028 RATIO= 1.035 GDIIS STEP HAS LENGTH = 0.000894 RADIUS OF STEP TAKEN= 0.00089 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7737821969 -0.0038745970 0.0082062836 C 6.0 0.7738094193 0.0042737663 -0.0071173284 H 1.0 -1.1680745261 0.9770622266 0.2542237455 H 1.0 -1.1704015034 -0.2798343143 -0.9639079822 H 1.0 -1.1564242083 -0.7126237305 0.7356803600 H 1.0 1.1552861859 -0.3959723497 -0.9413079127 H 1.0 1.1762100351 -0.6044405995 0.7965064557 H 1.0 1.1630798839 1.0110560037 0.1058393995 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9247082 1.5476889 2 STRETCH 3 1 2.0512262 1.0854622 3 BEND 3 1 2 1.9398271 111.1439079 4 STRETCH 4 1 2.0514340 1.0855721 5 BEND 4 1 2 1.9367118 110.9654130 6 TORSION 4 1 2 3 2.0858928 119.5128560 7 STRETCH 5 1 2.0509917 1.0853381 8 BEND 5 1 2 1.9418610 111.2604396 9 TORSION 5 1 2 3 -2.1028561 -120.4847812 10 STRETCH 6 2 2.0514050 1.0855568 11 BEND 6 2 1 1.9368874 110.9754754 12 TORSION 6 2 1 3 -2.2204036 -127.2197547 13 STRETCH 7 2 2.0512632 1.0854817 14 BEND 7 2 1 1.9394992 111.1251170 15 TORSION 7 2 1 3 1.9768522 113.2652880 16 STRETCH 8 2 2.0509416 1.0853116 17 BEND 8 2 1 1.9417480 111.2539640 18 TORSION 8 2 1 3 -0.1257430 -7.2045416 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5476889 H 1 1.0854622 2 111.1439079 H 1 1.0855721 2 110.9654130 3 119.5128560 0 H 1 1.0853381 2 111.2604396 3 -120.4847812 0 H 2 1.0855568 1 110.9754754 3 -127.2197547 0 H 2 1.0854817 1 111.1251170 3 113.2652880 0 H 2 1.0853116 1 111.2539640 3 -7.2045416 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5476889 * 1.0854622 * 1.0855721 * 2 C 1.5476889 * 0.0000000 2.1875854 * 2.1854340 * 3 H 1.0854622 * 2.1875854 * 0.0000000 1.7503255 * 4 H 1.0855721 * 2.1854340 * 1.7503255 * 0.0000000 5 H 1.0853381 * 2.1889478 * 1.7569789 * 1.7538821 * 6 H 2.1855486 * 1.0855568 * 2.9516986 * 2.3286954 * 7 H 2.1873652 * 1.0854817 * 2.8793909 * 2.9514427 * 8 H 2.1888470 * 1.0853116 * 2.3361195 * 2.8733069 * H H H H 1 C 1.0853381 * 2.1855486 * 2.1873652 * 2.1888470 * 2 C 2.1889478 * 1.0855568 * 1.0854817 * 1.0853116 * 3 H 1.7569789 * 2.9516986 * 2.8793909 * 2.3361195 * 4 H 1.7538821 * 2.3286954 * 2.9514427 * 2.8733069 * 5 H 0.0000000 2.8734235 * 2.3359336 * 2.9576800 * 6 H 2.8734235 * 0.0000000 1.7503987 * 1.7539404 * 7 H 2.3359336 * 1.7503987 * 0.0000000 1.7569925 * 8 H 2.9576800 * 1.7539404 * 1.7569925 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07830614E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301754974 -78.301754974 0.000075037 0.000037891 0.000000000 1.000000000 2 1 0 -78.301754988 -0.000000014 0.000034381 0.000012151 0.000000000 1.000000000 3 2 0 -78.301754990 -0.000000001 0.000001018 0.000000527 0.000000000 1.000000000 4 3 0 -78.301754990 0.000000000 0.000000341 0.000000108 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3017549896 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 676.84%, TOTAL = 95.55% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% NSERCH= 10 ENERGY= -78.3017550 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000411 -0.0006881 0.0015013 2 C 6.0 0.0000275 0.0014852 0.0006175 3 H 1.0 -0.0000298 0.0003042 -0.0013234 4 H 1.0 0.0000127 0.0000333 -0.0000154 5 H 1.0 -0.0000060 -0.0000038 0.0000002 6 H 1.0 -0.0000037 -0.0000343 0.0000205 7 H 1.0 -0.0000196 -0.0010834 -0.0008071 8 H 1.0 -0.0000222 -0.0000132 0.0000064 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5476889 -0.0000146 2 STRETCH 3 1 1.0854622 -0.0000142 3 BEND 3 1 2 111.1439079 0.0000444 4 STRETCH 4 1 1.0855721 0.0000007 5 BEND 4 1 2 110.9654130 -0.0000292 6 TORSION 4 1 2 3 119.5128560 -0.0000692 7 STRETCH 5 1 1.0853381 0.0000047 8 BEND 5 1 2 111.2604396 0.0000095 9 TORSION 5 1 2 3 -120.4847812 -0.0000049 10 STRETCH 6 2 1.0855568 -0.0000063 11 BEND 6 2 1 110.9754754 -0.0000041 12 TORSION 6 2 1 3 -127.2197547 -0.0000758 13 STRETCH 7 2 1.0854817 0.0000027 14 BEND 7 2 1 111.1251170 -0.0000402 15 TORSION 7 2 1 3 113.2652880 0.0025850 16 STRETCH 8 2 1.0853116 -0.0000195 17 BEND 8 2 1 111.2539640 -0.0000336 18 TORSION 8 2 1 3 -7.2045416 0.0000146 MAXIMUM GRADIENT = 0.0000758 RMS GRADIENT = 0.0000310 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7737821969 -0.0038745970 0.0082062836 C 6.0 0.7738094193 0.0042737663 -0.0071173284 H 1.0 -1.1680745261 0.9770622266 0.2542237455 H 1.0 -1.1704015034 -0.2798343143 -0.9639079822 H 1.0 -1.1564242083 -0.7126237305 0.7356803600 H 1.0 1.1552861859 -0.3959723497 -0.9413079127 H 1.0 1.1762100351 -0.6044405995 0.7965064557 H 1.0 1.1630798839 1.0110560037 0.1058393995 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9247082 1.5476889 2 STRETCH 3 1 2.0512262 1.0854622 3 BEND 3 1 2 1.9398271 111.1439079 4 STRETCH 4 1 2.0514340 1.0855721 5 BEND 4 1 2 1.9367118 110.9654130 6 TORSION 4 1 2 3 2.0858928 119.5128560 7 STRETCH 5 1 2.0509917 1.0853381 8 BEND 5 1 2 1.9418610 111.2604396 9 TORSION 5 1 2 3 -2.1028561 -120.4847812 10 STRETCH 6 2 2.0514050 1.0855568 11 BEND 6 2 1 1.9368874 110.9754754 12 TORSION 6 2 1 3 -2.2204036 -127.2197547 13 STRETCH 7 2 2.0512632 1.0854817 14 BEND 7 2 1 1.9394992 111.1251170 15 TORSION 7 2 1 3 1.9768522 113.2652880 16 STRETCH 8 2 2.0509416 1.0853116 17 BEND 8 2 1 1.9417480 111.2539640 18 TORSION 8 2 1 3 -0.1257430 -7.2045416 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5476889 H 1 1.0854622 2 111.1439079 H 1 1.0855721 2 110.9654130 3 119.5128560 0 H 1 1.0853381 2 111.2604396 3 -120.4847812 0 H 2 1.0855568 1 110.9754754 3 -127.2197547 0 H 2 1.0854817 1 111.1251170 3 113.2652880 0 H 2 1.0853116 1 111.2539640 3 -7.2045416 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5476889 * 1.0854622 * 1.0855721 * 2 C 1.5476889 * 0.0000000 2.1875854 * 2.1854340 * 3 H 1.0854622 * 2.1875854 * 0.0000000 1.7503255 * 4 H 1.0855721 * 2.1854340 * 1.7503255 * 0.0000000 5 H 1.0853381 * 2.1889478 * 1.7569789 * 1.7538821 * 6 H 2.1855486 * 1.0855568 * 2.9516986 * 2.3286954 * 7 H 2.1873652 * 1.0854817 * 2.8793909 * 2.9514427 * 8 H 2.1888470 * 1.0853116 * 2.3361195 * 2.8733069 * H H H H 1 C 1.0853381 * 2.1855486 * 2.1873652 * 2.1888470 * 2 C 2.1889478 * 1.0855568 * 1.0854817 * 1.0853116 * 3 H 1.7569789 * 2.9516986 * 2.8793909 * 2.3361195 * 4 H 1.7538821 * 2.3286954 * 2.9514427 * 2.8733069 * 5 H 0.0000000 2.8734235 * 2.3359336 * 2.9576800 * 6 H 2.8734235 * 0.0000000 1.7503987 * 1.7539404 * 7 H 2.3359336 * 1.7503987 * 0.0000000 1.7569925 * 8 H 2.9576800 * 1.7539404 * 1.7569925 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1494733243 ELECTRONIC ENERGY = -120.4512283139 TOTAL ENERGY = -78.3017549896 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0343 -11.0339 -0.9778 -0.8137 -0.5711 A A A A A 1 C 1 S -0.693343 -0.709403 -0.165283 0.145608 -0.000191 2 C 1 S -0.030391 -0.023089 0.455120 -0.436769 0.000649 3 C 1 X -0.002544 0.003337 0.055135 0.148003 0.002865 4 C 1 Y -0.000020 0.000011 0.000355 0.000502 -0.376175 5 C 1 Z 0.000052 -0.000007 -0.001090 -0.000778 0.133052 6 C 2 S 0.708683 -0.694078 -0.165288 -0.145605 0.000195 7 C 2 S 0.030888 -0.022420 0.455136 0.436757 -0.000661 8 C 2 X -0.002471 -0.003391 -0.055148 0.147971 0.002771 9 C 2 Y -0.000035 0.000003 -0.000681 0.000142 -0.376520 10 C 2 Z 0.000008 0.000049 0.000180 -0.001804 0.132188 11 H 3 S 0.004997 0.004949 0.112587 -0.168868 -0.262033 12 H 4 S 0.005001 0.004950 0.112735 -0.168703 -0.019713 13 H 5 S 0.004996 0.004945 0.112564 -0.168783 0.281727 14 H 6 S -0.005108 0.004839 0.112739 0.168707 0.020952 15 H 7 S -0.005104 0.004838 0.112594 0.168838 0.261359 16 H 8 S -0.005103 0.004835 0.112574 0.168782 -0.282332 6 7 8 9 10 -0.5700 -0.4709 -0.4594 -0.4579 0.6335 A A A A A 1 C 1 S -0.000319 0.022669 0.000387 0.000176 0.000900 2 C 1 S 0.001186 -0.096462 -0.001615 -0.000629 -0.005721 3 C 1 X 0.002300 -0.539664 -0.008465 -0.003311 -0.002730 4 C 1 Y 0.131165 -0.006366 0.387669 -0.135072 -0.220956 5 C 1 Z 0.377204 0.006246 -0.132411 -0.387392 -0.680817 6 C 2 S -0.000313 0.022654 0.000383 -0.000077 0.000596 7 C 2 S 0.001170 -0.096404 -0.001595 0.000205 -0.003972 8 C 2 X 0.003711 0.539656 0.008484 0.004903 -0.010188 9 C 2 Y 0.134360 0.005598 -0.385678 0.135844 -0.253095 10 C 2 Z 0.376157 -0.008155 0.137965 0.387019 -0.669341 11 H 3 S 0.172549 0.140681 0.326443 -0.214382 0.383032 12 H 4 S -0.314326 0.142251 0.023451 0.388772 -0.704165 13 H 5 S 0.141802 0.147475 -0.345370 -0.173025 0.328083 14 H 6 S -0.314314 0.143661 0.026842 -0.387948 -0.703895 15 H 7 S 0.173653 0.139933 0.324546 0.217693 0.386702 16 H 8 S 0.140732 0.146830 -0.346817 0.170514 0.323964 11 12 13 14 15 0.6356 0.6791 0.7360 0.7892 0.8102 A A A A A 1 C 1 S 0.001966 0.106455 -0.149251 0.172875 0.009860 2 C 1 S -0.011518 -0.612628 0.967433 -1.106247 -0.063153 3 C 1 X -0.014637 -0.964367 -0.445409 0.262637 0.012950 4 C 1 Y 0.683809 -0.014231 -0.007540 -0.016141 0.260819 5 C 1 Z -0.216511 0.006881 0.000054 -0.042487 0.811229 6 C 2 S -0.001934 -0.106321 -0.149435 -0.172800 -0.009871 7 C 2 S 0.011338 0.611776 0.968564 1.105755 0.063238 8 C 2 X -0.014986 -0.964667 0.444536 0.262994 0.000160 9 C 2 Y 0.669109 -0.009674 0.003840 0.012789 -0.300004 10 C 2 Z -0.258242 0.018788 -0.010890 0.039782 -0.797776 11 H 3 S -0.597168 -0.024751 -0.515772 0.570627 -0.338104 12 H 4 S -0.025205 -0.036144 -0.523898 0.511033 0.730391 13 H 5 S 0.627691 -0.039044 -0.523296 0.563756 -0.304029 14 H 6 S 0.029857 0.038254 -0.524055 -0.510602 -0.730258 15 H 7 S 0.594836 0.024461 -0.515901 -0.570588 0.344623 16 H 8 S -0.629678 0.038568 -0.523763 -0.563424 0.297289 16 0.8129 A 1 C 1 S 0.000801 2 C 1 S -0.005219 3 C 1 X 0.008820 4 C 1 Y -0.812363 5 C 1 Z 0.267710 6 C 2 S 0.000896 7 C 2 S -0.005801 8 C 2 X -0.008684 9 C 2 Y 0.802886 10 C 2 Z -0.295176 11 H 3 S 0.598691 12 H 4 S 0.028435 13 H 5 S -0.617896 14 H 6 S 0.036268 15 H 7 S 0.594804 16 H 8 S -0.621327 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1242168598 TWO ELECTRON ENERGY = 67.6729885459 NUCLEAR REPULSION ENERGY = 42.1494733243 ------------------ TOTAL ENERGY = -78.3017549896 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6729885459 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8014113725 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1494733243 ------------------ TOTAL POTENTIAL ENERGY = -155.9789495022 TOTAL KINETIC ENERGY = 77.6771945126 VIRIAL RATIO (V/T) = 2.0080404613 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.979486 1.023494 0.718533 0.577603 0.555851 2 1.023300 0.979680 0.718573 0.577543 0.555945 3 -0.000453 -0.000540 0.093738 0.140977 0.205597 4 -0.000453 -0.000540 0.094062 0.140709 0.001149 5 -0.000454 -0.000539 0.093632 0.140769 0.237299 6 -0.000475 -0.000518 0.094062 0.140711 0.001298 7 -0.000475 -0.000518 0.093753 0.140926 0.204545 8 -0.000475 -0.000518 0.093647 0.140762 0.238316 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.556126 0.837096 0.464314 0.464664 2 0.556346 0.837116 0.464202 0.464467 3 0.088654 0.052269 0.252210 0.108509 4 0.294916 0.053411 0.001330 0.356537 5 0.060089 0.057211 0.282279 0.070478 6 0.294886 0.054431 0.001738 0.354971 7 0.089797 0.051736 0.249287 0.111911 8 0.059186 0.056730 0.284641 0.068464 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18254 1.01231 3 C 1 X 0.96171 0.99737 4 C 1 Y 1.02030 1.04551 5 C 1 Z 1.02061 1.04590 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18253 1.01231 8 C 2 X 0.96171 0.99738 9 C 2 Y 1.02006 1.04524 10 C 2 Z 1.02085 1.04617 11 H 3 S 0.94096 0.97121 12 H 4 S 0.94112 0.97134 13 H 5 S 0.94076 0.97106 14 H 6 S 0.94110 0.97133 15 H 7 S 0.94096 0.97121 16 H 8 S 0.94075 0.97105 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7229000 2 0.3585757 4.7228817 3 0.3852582 -0.0200559 0.6239849 4 0.3851534 -0.0201535 -0.0225078 0.6246769 5 0.3854990 -0.0200011 -0.0221085 -0.0223081 0.6233054 6 -0.0201459 0.3851693 0.0014804 -0.0063912 0.0011689 7 -0.0200679 0.3852523 0.0011555 0.0014813 -0.0062497 8 -0.0200053 0.3855019 -0.0062467 0.0011693 0.0014584 6 7 8 6 0.6246327 7 -0.0225047 0.6239985 8 -0.0223059 -0.0221041 0.6232853 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.177167 -0.177167 6.086405 -0.086405 2 C 6.177170 -0.177170 6.086405 -0.086405 3 H 0.940960 0.059040 0.971207 0.028793 4 H 0.941120 0.058880 0.971344 0.028656 5 H 0.940764 0.059236 0.971055 0.028945 6 H 0.941104 0.058896 0.971332 0.028668 7 H 0.940961 0.059039 0.971206 0.028794 8 H 0.940753 0.059247 0.971046 0.028954 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.548 1.004 1 3 1.085 0.986 1 4 1.086 0.986 1 5 1.085 0.986 2 6 1.086 0.986 2 7 1.085 0.986 2 8 1.085 0.986 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.996 0.996 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000003 -0.001019 -0.002844 0.003021 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3017549896 4.110045609E-05-6.880681828E-04 1.501346416E-03 2.747952123E-05 1.485218584E-03 6.175115115E-04-2.978518804E-05 3.042027960E-04-1.323358738E-03 1.273519117E-05 3.331221422E-05-1.542343232E-05-6.003847686E-06-3.757879721E-06 1.932498470E-07 -3.743564316E-06-3.432015140E-05 2.047399943E-05-1.958033575E-05-1.083408102E-03 -8.071323724E-04-2.220223216E-05-1.317927834E-05 6.389366477E-06 -3.235669447E-06-1.019225646E-03-2.844138992E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 53.25854 COORD 2= 0.00000 HAS ENERGY VALUE -78.3017549896 C -0.7737821969 -0.0038745970 0.0082062836 C 0.7738094193 0.0042737663 -0.0071173284 H -1.1680745261 0.9770622266 0.2542237455 H -1.1704015034 -0.2798343143 -0.9639079822 H -1.1564242083 -0.7126237305 0.7356803600 H 1.1552861859 -0.3959723497 -0.9413079127 H 1.1762100351 -0.6044405995 0.7965064557 H 1.1630798839 1.0110560037 0.1058393995 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.12566678 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.04205510 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00070953 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000165 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 2.0302806 116.3265120 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665256581 -0.0011266929 -0.0013313028 C 6.0 0.7635534154 0.0580975112 0.0342853898 H 1.0 -1.2121578791 0.8657848394 0.5387934093 H 1.0 -1.1424151834 0.0186507774 -1.0502529913 H 1.0 -1.1412740381 -0.9339697231 0.4794656839 H 1.0 1.2091859563 -0.8090598679 -0.5054442685 H 1.0 1.1837493358 -0.8106882850 0.5915711522 H 1.0 1.1383017954 0.9909405414 -0.4465115969 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 2.0302806 116.3265120 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 116.3265120 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04828555E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 288.36%, TOTAL = 95.54% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.110264549 -78.110264549 0.134423685 0.074811343 0.000000000 1.000000000 2 1 0 -78.160294023 -0.050029474 0.093411813 0.024939897 0.000000000 1.000000000 3 2 0 -78.169540141 -0.009246118 0.009944602 0.003245302 0.000000000 1.000000000 4 3 0 -78.169783451 -0.000243310 0.007200865 0.001606306 0.000000000 1.000000000 5 4 0 -78.169842369 -0.000058918 0.001116774 0.000275757 0.000000000 1.000000000 6 5 0 -78.169843702 -0.000001333 0.000459184 0.000087981 0.000000000 1.000000000 7 6 0 -78.169843880 -0.000000178 0.000047442 0.000020017 0.000000000 1.000000000 8 7 0 -78.169843885 -0.000000006 0.000018526 0.000005532 0.000000000 1.000000000 9 8 0 -78.169843886 -0.000000001 0.000002346 0.000000830 0.000000000 1.000000000 10 9 0 -78.169843886 0.000000000 0.000000885 0.000000241 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1698438861 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 250.10%, TOTAL = 95.56% NSERCH= 0 ENERGY= -78.1698439 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0218192 0.0053782 0.0020646 2 C 6.0 -0.0123033 0.0831934 0.0465433 3 H 1.0 -0.0094480 0.0183631 0.0106061 4 H 1.0 -0.0044127 -0.0010267 -0.0216519 5 H 1.0 -0.0067614 -0.0202568 0.0104385 6 H 1.0 0.0343761 -0.0286872 0.1155141 7 H 1.0 -0.0065287 -0.0813668 -0.1184119 8 H 1.0 -0.0167412 0.0244027 -0.0451028 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0013248 2 STRETCH 3 1 1.1143870 0.0232039 3 BEND 3 1 2 110.9854990 0.0003871 4 STRETCH 4 1 1.1144150 0.0218496 5 BEND 4 1 2 110.9869450 -0.0064828 6 TORSION 4 1 2 3 119.9932530 0.0030772 7 STRETCH 5 1 1.1143600 0.0237347 8 BEND 5 1 2 110.9948120 -0.0027264 9 TORSION 5 1 2 3 -120.0061940 -0.0001083 10 STRETCH 6 2 1.1143870 -0.0198773 11 BEND 6 2 1 110.9854990 0.0970687 12 TORSION 6 2 1 3 179.9743770 -0.2226973 13 STRETCH 7 2 1.1144150 0.0017567 14 BEND 7 2 1 110.9869450 -0.0294374 15 TORSION 7 2 1 3 116.3265120 0.2814265 16 STRETCH 8 2 1.1143600 0.0342577 17 BEND 8 2 1 110.9948120 -0.0656448 18 TORSION 8 2 1 3 -59.9938060 -0.0543667 MAXIMUM GRADIENT = 0.2226973 RMS GRADIENT = 0.0625210 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.079634 TRIM/QA LAMBDA FOR NON-TS MODES = -0.63699647 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01163603 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006242 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665367917 -0.0056949149 -0.0035854793 C 6.0 0.7637797620 0.0561856742 0.0450109005 H 1.0 -1.2122383811 0.8784022507 0.4795815082 H 1.0 -1.1353865539 -0.0381093678 -1.0420080414 H 1.0 -1.1452268955 -0.9003491488 0.5152758046 H 1.0 1.1011518478 -0.7252076010 -0.6910710956 H 1.0 1.2127857565 -0.7677264514 0.6444624235 H 1.0 1.2117417081 0.9518055556 -0.3994859390 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8956990 1.5323379 2 STRETCH 3 1 2.0818985 1.1016933 3 BEND 3 1 2 1.9366120 110.9596949 4 STRETCH 4 1 2.0833511 1.1024619 5 BEND 4 1 2 1.9446298 111.4190825 6 TORSION 4 1 2 3 2.0908081 119.7944806 7 STRETCH 5 1 2.0812993 1.1013762 8 BEND 5 1 2 1.9403968 111.1765501 9 TORSION 5 1 2 3 -2.0943811 -119.9991973 10 STRETCH 6 2 2.1264349 1.1252609 11 BEND 6 2 1 1.8241308 104.5149947 12 TORSION 6 2 1 3 -2.8909708 -165.6404271 13 STRETCH 7 2 2.1041230 1.1134540 14 BEND 7 2 1 1.9713357 112.9492150 15 TORSION 7 2 1 3 2.0302806 116.3265120 16 STRETCH 8 2 2.0704210 1.0956196 17 BEND 8 2 1 2.0135972 115.3706227 18 TORSION 8 2 1 3 -0.9857964 -56.4819738 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5323379 H 1 1.1016933 2 110.9596949 H 1 1.1024619 2 111.4190825 3 119.7944806 0 H 1 1.1013762 2 111.1765501 3 -119.9991973 0 H 2 1.1252609 1 104.5149947 3 -165.6404271 0 H 2 1.1134540 1 112.9492150 3 116.3265120 0 H 2 1.0956196 1 115.3706227 3 -56.4819738 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5323379 * 1.1016933 * 1.1024619 * 2 C 1.5323379 * 0.0000000 2.1839275 * 2.1902818 * 3 H 1.1016933 * 2.1839275 * 0.0000000 1.7779580 * 4 H 1.1024619 * 2.1902818 * 1.7779580 * 0.0000000 5 H 1.1013762 * 2.1864159 * 1.7803711 * 1.7800807 * 6 H 2.1162693 * 1.1252609 * 3.0485679 2.3658750 * 7 H 2.2177412 * 1.1134540 * 2.9355864 * 2.9816836 * 8 H 2.2331883 * 1.0956196 * 2.5795013 * 2.6271234 * H H H H 1 C 1.1013762 * 2.1162693 * 2.2177412 * 2.2331883 * 2 C 2.1864159 * 1.1252609 * 1.1134540 * 1.0956196 * 3 H 1.7803711 * 3.0485679 2.9355864 * 2.5795013 * 4 H 1.7800807 * 2.3658750 * 2.9816836 * 2.6271234 * 5 H 0.0000000 2.5558100 * 2.3652699 * 3.1340975 6 H 2.5558100 * 0.0000000 1.3408653 * 1.7057623 * 7 H 2.3652699 * 1.3408653 * 0.0000000 2.0116211 * 8 H 3.1340975 1.7057623 * 2.0116211 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06065159E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9099 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.226408500 -78.226408500 0.054120870 0.014815321 0.000000000 1.000000000 2 1 0 -78.230657296 -0.004248795 0.027509758 0.005122350 0.000000000 1.000000000 3 2 0 -78.231189739 -0.000532443 0.000773255 0.000391138 0.000000000 1.000000000 4 3 0 -78.231191443 -0.000001704 0.000276623 0.000127670 0.000000000 1.000000000 5 4 0 -78.231191599 -0.000000156 0.000037995 0.000012876 0.000000000 1.000000000 6 5 0 -78.231191601 -0.000000002 0.000007740 0.000002310 0.000000000 1.000000000 7 6 0 -78.231191601 0.000000000 0.000001260 0.000000354 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2311916006 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 864.69%, TOTAL = 95.59% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% NSERCH= 1 ENERGY= -78.2311916 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0189562 -0.0105854 -0.0090866 2 C 6.0 -0.0243559 0.1167340 0.0772636 3 H 1.0 -0.0031695 0.0112359 0.0045358 4 H 1.0 -0.0050667 -0.0019336 -0.0126553 5 H 1.0 -0.0055955 -0.0107919 0.0063842 6 H 1.0 0.0277683 -0.0348809 0.0408736 7 H 1.0 -0.0014325 -0.0710100 -0.0660985 8 H 1.0 -0.0071044 0.0012319 -0.0412168 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5323379 -0.0042869 2 STRETCH 3 1 1.1016933 0.0122882 3 BEND 3 1 2 110.9596949 -0.0040752 4 STRETCH 4 1 1.1024619 0.0136722 5 BEND 4 1 2 111.4190825 0.0012231 6 TORSION 4 1 2 3 119.7944806 0.0029370 7 STRETCH 5 1 1.1013762 0.0136979 8 BEND 5 1 2 111.1765501 0.0019490 9 TORSION 5 1 2 3 -119.9991973 0.0003039 10 STRETCH 6 2 1.1252609 0.0058099 11 BEND 6 2 1 104.5149947 0.0574685 12 TORSION 6 2 1 3 -165.6404271 -0.1107473 13 STRETCH 7 2 1.1134540 0.0163814 14 BEND 7 2 1 112.9492150 -0.0292062 15 TORSION 7 2 1 3 116.3265120 0.1833292 16 STRETCH 8 2 1.0956196 0.0148241 17 BEND 8 2 1 115.3706227 -0.0336932 18 TORSION 8 2 1 3 -56.4819738 -0.0665686 MAXIMUM GRADIENT = 0.1107473 RMS GRADIENT = 0.0358109 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0613477145 PREDICTED ENERGY CHANGE WAS -0.0684428245 RATIO= 0.896 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.656671 TRIM/QA LAMBDA FOR NON-TS MODES = -0.11417123 TRIM/QA STEP HAS LENGTH = 0.424264 RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01567159 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006380 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7708103680 -0.0081589302 -0.0062628658 C 6.0 0.7680848180 0.0415687809 0.0433688792 H 1.0 -1.2255731020 0.8976383064 0.3873285511 H 1.0 -1.1129508439 -0.1135507387 -1.0296893411 H 1.0 -1.1392255956 -0.8427531998 0.5794651545 H 1.0 0.9244432669 -0.6291875991 -0.8160947072 H 1.0 1.3006460013 -0.6631959804 0.6614239101 H 1.0 1.2851129308 0.9532439077 -0.2242484560 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9111196 1.5404981 2 STRETCH 3 1 2.0546737 1.0872865 3 BEND 3 1 2 1.9597978 112.2881453 4 STRETCH 4 1 2.0489105 1.0842367 5 BEND 4 1 2 1.9270646 110.4126669 6 TORSION 4 1 2 3 2.0803020 119.1925269 7 STRETCH 5 1 2.0487235 1.0841378 8 BEND 5 1 2 1.9250744 110.2986360 9 TORSION 5 1 2 3 -2.0960943 -120.0973554 10 STRETCH 6 2 2.0813081 1.1013808 11 BEND 6 2 1 1.6679668 95.5674582 12 TORSION 6 2 1 3 -2.6512740 -151.9068132 13 STRETCH 7 2 2.0373200 1.0781033 14 BEND 7 2 1 2.0838428 119.3953967 15 TORSION 7 2 1 3 2.0302806 116.3265120 16 STRETCH 8 2 2.0441288 1.0817064 17 BEND 8 2 1 2.0906033 119.7827434 18 TORSION 8 2 1 3 -0.7251058 -41.5455002 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5404981 H 1 1.0872865 2 112.2881453 H 1 1.0842367 2 110.4126669 3 119.1925269 0 H 1 1.0841378 2 110.2986360 3 -120.0973554 0 H 2 1.1013808 1 95.5674582 3 -151.9068132 0 H 2 1.0781033 1 119.3953967 3 116.3265120 0 H 2 1.0817064 1 119.7827434 3 -41.5455002 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5404981 * 1.0872865 * 1.0842367 * 2 C 1.5404981 * 0.0000000 2.1967784 * 2.1711313 * 3 H 1.0872865 * 2.1967784 * 0.0000000 1.7444560 * 4 H 1.0842367 * 2.1711313 * 1.7444560 * 0.0000000 5 H 1.0841378 * 2.1696215 * 1.7530930 * 1.7668630 * 6 H 1.9787342 * 1.1013808 * 2.8986195 * 2.1124580 * 7 H 2.2728420 * 1.0781033 * 2.9821326 * 2.9979032 * 8 H 2.2800513 * 1.0817064 * 2.5846978 * 2.7454500 * H H H H 1 C 1.0841378 * 1.9787342 * 2.2728420 * 2.2800513 * 2 C 2.1696215 * 1.1013808 * 1.0781033 * 1.0817064 * 3 H 1.7530930 * 2.8986195 * 2.9821326 * 2.5846978 * 4 H 1.7668630 * 2.1124580 * 2.9979032 * 2.7454500 * 5 H 0.0000000 2.5003853 * 2.4478422 * 3.1223354 6 H 2.5003853 * 0.0000000 1.5250398 * 1.7275573 * 7 H 2.4478422 * 1.5250398 * 0.0000000 1.8432403 * 8 H 3.1223354 1.7275573 * 1.8432403 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08324913E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9094 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.264354858 -78.264354858 0.035166576 0.018834857 0.000000000 1.000000000 2 1 0 -78.269287979 -0.004933121 0.014739649 0.005686864 0.000000000 1.000000000 3 2 0 -78.269772771 -0.000484791 0.000506516 0.000339919 0.000000000 1.000000000 4 3 0 -78.269774220 -0.000001450 0.000202658 0.000107575 0.000000000 1.000000000 5 4 0 -78.269774340 -0.000000120 0.000040614 0.000015522 0.000000000 1.000000000 6 5 0 -78.269774343 -0.000000002 0.000005181 0.000002411 0.000000000 1.000000000 7 6 0 -78.269774343 0.000000000 0.000001211 0.000000382 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2697743426 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 265.98%, TOTAL = 95.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% NSERCH= 2 ENERGY= -78.2697743 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0057846 -0.0245546 -0.0295403 2 C 6.0 -0.0055200 0.0750070 0.0823682 3 H 1.0 0.0012799 0.0011100 -0.0026394 4 H 1.0 -0.0007875 0.0011317 0.0003106 5 H 1.0 0.0013310 0.0023631 0.0015630 6 H 1.0 -0.0122978 -0.0225647 0.0137266 7 H 1.0 0.0056322 -0.0260244 -0.0483155 8 H 1.0 0.0045776 -0.0064682 -0.0174731 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5404981 -0.0059798 2 STRETCH 3 1 1.0872865 -0.0005660 3 BEND 3 1 2 112.2881453 -0.0022532 4 STRETCH 4 1 1.0842367 -0.0001547 5 BEND 4 1 2 110.4126669 0.0017361 6 TORSION 4 1 2 3 119.1925269 -0.0021516 7 STRETCH 5 1 1.0841378 -0.0014270 8 BEND 5 1 2 110.2986360 -0.0020997 9 TORSION 5 1 2 3 -120.0973554 0.0049782 10 STRETCH 6 2 1.1013808 0.0012848 11 BEND 6 2 1 95.5674582 -0.0265492 12 TORSION 6 2 1 3 -151.9068132 -0.0541946 13 STRETCH 7 2 1.0781033 -0.0079037 14 BEND 7 2 1 119.3953967 0.0166237 15 TORSION 7 2 1 3 116.3265120 0.0958238 16 STRETCH 8 2 1.0817064 0.0010594 17 BEND 8 2 1 119.7827434 0.0077130 18 TORSION 8 2 1 3 -41.5455002 -0.0333208 MAXIMUM GRADIENT = 0.0541946 RMS GRADIENT = 0.0170511 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0385827420 PREDICTED ENERGY CHANGE WAS -0.0412733202 RATIO= 0.935 NR STEP HAS LENGTH = 0.462318 RADIUS OF STEP TAKEN= 0.46232 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01536564 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00005843 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7798367015 -0.0033858638 0.0031757581 C 6.0 0.7762310468 0.0178211304 0.0241931569 H 1.0 -1.2338069166 0.9357168562 0.2974362892 H 1.0 -1.1158203288 -0.2190088914 -0.9976227553 H 1.0 -1.1558541641 -0.7760646192 0.6588745003 H 1.0 1.0283988663 -0.4400037570 -0.9232066875 H 1.0 1.2547880526 -0.6434570894 0.7233641694 H 1.0 1.2652264045 0.9709393261 -0.0847224394 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9410831 1.5563542 2 STRETCH 3 1 2.0480588 1.0837860 3 BEND 3 1 2 1.9859425 113.7861260 4 STRETCH 4 1 2.0361533 1.0774859 5 BEND 4 1 2 1.9039600 109.0888717 6 TORSION 4 1 2 3 2.0870734 119.5804958 7 STRETCH 5 1 2.0426204 1.0809082 8 BEND 5 1 2 1.9276804 110.4479512 9 TORSION 5 1 2 3 -2.1231861 -121.6496031 10 STRETCH 6 2 2.0447140 1.0820160 11 BEND 6 2 1 1.7879194 102.4402360 12 TORSION 6 2 1 3 -2.3300286 -133.5008044 13 STRETCH 7 2 2.0310343 1.0747771 14 BEND 7 2 1 2.0326193 116.4605075 15 TORSION 7 2 1 3 2.0302806 116.3265120 16 STRETCH 8 2 2.0347826 1.0767606 17 BEND 8 2 1 2.0541458 117.6938824 18 TORSION 8 2 1 3 -0.4291560 -24.5888283 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5563542 H 1 1.0837860 2 113.7861260 H 1 1.0774859 2 109.0888717 3 119.5804958 0 H 1 1.0809082 2 110.4479512 3 -121.6496031 0 H 2 1.0820160 1 102.4402360 3 -133.5008044 0 H 2 1.0747771 1 116.4605075 3 116.3265120 0 H 2 1.0767606 1 117.6938824 3 -24.5888283 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5563542 * 1.0837860 * 1.0774859 * 2 C 1.5563542 * 0.0000000 2.2265325 * 2.1633434 * 3 H 1.0837860 * 2.2265325 * 0.0000000 1.7391062 * 4 H 1.0774859 * 2.1633434 * 1.7391062 * 0.0000000 5 H 1.0809082 * 2.1831235 * 1.7512596 * 1.7481124 * 6 H 2.0781086 * 1.0820160 * 2.9155019 * 2.1568617 * 7 H 2.2512353 * 1.0747771 * 2.9779708 * 2.9600230 * 8 H 2.2670066 * 1.0767606 * 2.5283302 * 2.8140269 * H H H H 1 C 1.0809082 * 2.0781086 * 2.2512353 * 2.2670066 * 2 C 2.1831235 * 1.0820160 * 1.0747771 * 1.0767606 * 3 H 1.7512596 * 2.9155019 * 2.9779708 * 2.5283302 * 4 H 1.7481124 * 2.1568617 * 2.9600230 * 2.8140269 * 5 H 0.0000000 2.7178814 * 2.4151479 * 3.0767825 6 H 2.7178814 * 0.0000000 1.6744674 * 1.6582833 * 7 H 2.4151479 * 1.6744674 * 0.0000000 1.8053777 * 8 H 3.0767825 1.6582833 * 1.8053777 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08402881E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 290.47%, TOTAL = 95.56% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.284351845 -78.284351845 0.061804452 0.022612440 0.000000000 1.000000000 2 1 0 -78.290761472 -0.006409627 0.025845312 0.006889919 0.000000000 1.000000000 3 2 0 -78.291414819 -0.000653348 0.001026143 0.000305124 0.000000000 1.000000000 4 3 0 -78.291416151 -0.000001332 0.000394449 0.000083978 0.000000000 1.000000000 5 4 0 -78.291416252 -0.000000101 0.000020794 0.000009478 0.000000000 1.000000000 6 5 0 -78.291416253 -0.000000001 0.000003240 0.000001685 0.000000000 1.000000000 7 6 0 -78.291416253 0.000000000 0.000001013 0.000000401 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2914162530 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 868.73%, TOTAL = 95.63% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% NSERCH= 3 ENERGY= -78.2914163 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0105860 -0.0093194 -0.0152263 2 C 6.0 0.0064169 0.0223607 0.0537750 3 H 1.0 -0.0023795 -0.0025916 -0.0036430 4 H 1.0 0.0034289 0.0015580 0.0057536 5 H 1.0 0.0021926 0.0031193 -0.0022948 6 H 1.0 -0.0066812 0.0061388 0.0048888 7 H 1.0 0.0023717 -0.0080347 -0.0222427 8 H 1.0 0.0052366 -0.0132311 -0.0210106 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5563542 0.0076493 2 STRETCH 3 1 1.0837860 -0.0022380 3 BEND 3 1 2 113.7861260 0.0075342 4 STRETCH 4 1 1.0774859 -0.0067250 5 BEND 4 1 2 109.0888717 -0.0028611 6 TORSION 4 1 2 3 119.5804958 -0.0005690 7 STRETCH 5 1 1.0809082 -0.0043846 8 BEND 5 1 2 110.4479512 -0.0014647 9 TORSION 5 1 2 3 -121.6496031 0.0004861 10 STRETCH 6 2 1.0820160 -0.0084351 11 BEND 6 2 1 102.4402360 -0.0098690 12 TORSION 6 2 1 3 -133.5008044 0.0068522 13 STRETCH 7 2 1.0747771 -0.0084699 14 BEND 7 2 1 116.4605075 0.0130119 15 TORSION 7 2 1 3 116.3265120 0.0386626 16 STRETCH 8 2 1.0767606 -0.0072084 17 BEND 8 2 1 117.6938824 0.0186640 18 TORSION 8 2 1 3 -24.5888283 -0.0406012 MAXIMUM GRADIENT = 0.0406012 RMS GRADIENT = 0.0122496 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0216419103 PREDICTED ENERGY CHANGE WAS -0.0160071620 RATIO= 1.352 GDIIS STEP HAS LENGTH = 0.553842 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.02112750 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00036453 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000027 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7733856363 -0.0016048219 0.0095323169 C 6.0 0.7764062804 0.0028383480 -0.0066828911 H 1.0 -1.1779458263 0.9815888063 0.2119089145 H 1.0 -1.1451127980 -0.3265282101 -0.9558002186 H 1.0 -1.1533913187 -0.7052407821 0.7413893487 H 1.0 1.0823234968 -0.3421297824 -0.9968906380 H 1.0 1.1823584453 -0.6165958978 0.7918351605 H 1.0 1.1758017076 0.9942185591 0.1736298759 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9288546 1.5498831 2 STRETCH 3 1 2.0451822 1.0822638 3 BEND 3 1 2 1.9531867 111.9093532 4 STRETCH 4 1 2.0489575 1.0842616 5 BEND 4 1 2 1.9117259 109.5338237 6 TORSION 4 1 2 3 2.0919445 119.8595900 7 STRETCH 5 1 2.0485212 1.0840307 8 BEND 5 1 2 1.9384772 111.0665637 9 TORSION 5 1 2 3 -2.1398671 -122.6053517 10 STRETCH 6 2 2.0641309 1.0922910 11 BEND 6 2 1 1.8635939 106.7760672 12 TORSION 6 2 1 3 -2.1064959 -120.6933266 13 STRETCH 7 2 2.0580905 1.0890946 14 BEND 7 2 1 1.9427321 111.3103496 15 TORSION 7 2 1 3 2.0302806 116.3265120 16 STRETCH 8 2 2.0482959 1.0839115 17 BEND 8 2 1 1.9490907 111.6746718 18 TORSION 8 2 1 3 -0.0144390 -0.8272940 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5498831 H 1 1.0822638 2 111.9093532 H 1 1.0842616 2 109.5338237 3 119.8595900 0 H 1 1.0840307 2 111.0665637 3 -122.6053517 0 H 2 1.0922910 1 106.7760672 3 -120.6933266 0 H 2 1.0890946 1 111.3103496 3 116.3265120 0 H 2 1.0839115 1 111.6746718 3 -0.8272940 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5498831 * 1.0822638 * 1.0842616 * 2 C 1.5498831 * 0.0000000 2.1966399 * 2.1683039 * 3 H 1.0822638 * 2.1966399 * 0.0000000 1.7537938 * 4 H 1.0842616 * 2.1683039 * 1.7537938 * 0.0000000 5 H 1.0840307 * 2.1874887 * 1.7681478 * 1.7389492 * 6 H 2.1383407 * 1.0922910 * 2.8848301 * 2.2278699 * 7 H 2.1943442 * 1.0890946 * 2.9088735 * 2.9249771 * 8 H 2.1949769 * 1.0839115 * 2.3540927 * 2.8994187 * H H H H 1 C 1.0840307 * 2.1383407 * 2.1943442 * 2.1949769 * 2 C 2.1874887 * 1.0922910 * 1.0890946 * 1.0839115 * 3 H 1.7681478 * 2.8848301 * 2.9088735 * 2.3540927 * 4 H 1.7389492 * 2.2278699 * 2.9249771 * 2.8994187 * 5 H 0.0000000 2.8551511 * 2.3379755 * 2.9386482 * 6 H 2.8551511 * 0.0000000 1.8124234 * 1.7789557 * 7 H 2.3379755 * 1.8124234 * 0.0000000 1.7253823 * 8 H 2.9386482 * 1.7789557 * 1.7253823 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07908542E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.291738149 -78.291738149 0.064667173 0.025152656 0.000000000 1.000000000 2 1 0 -78.298993493 -0.007255345 0.027974696 0.008324379 0.000000000 1.000000000 3 2 0 -78.299782929 -0.000789436 0.001144765 0.000533831 0.000000000 1.000000000 4 3 0 -78.299785161 -0.000002232 0.000436311 0.000085902 0.000000000 1.000000000 5 4 0 -78.299785304 -0.000000143 0.000020041 0.000008385 0.000000000 1.000000000 6 5 0 -78.299785305 -0.000000001 0.000005155 0.000002473 0.000000000 1.000000000 7 6 0 -78.299785305 0.000000000 0.000000897 0.000000350 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2997853050 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 258.23%, TOTAL = 95.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.57% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% NSERCH= 4 ENERGY= -78.2997853 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0029367 0.0050127 0.0010629 2 C 6.0 0.0071675 -0.0011972 0.0004882 3 H 1.0 0.0017021 -0.0014333 -0.0025864 4 H 1.0 0.0021068 -0.0020833 0.0010216 5 H 1.0 0.0013871 -0.0023458 -0.0033878 6 H 1.0 -0.0107543 -0.0000147 -0.0116093 7 H 1.0 0.0003791 0.0056102 0.0090435 8 H 1.0 0.0009484 -0.0035486 0.0059672 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5498831 -0.0022975 2 STRETCH 3 1 1.0822638 -0.0024220 3 BEND 3 1 2 111.9093532 -0.0018103 4 STRETCH 4 1 1.0842616 -0.0010076 5 BEND 4 1 2 109.5338237 -0.0038114 6 TORSION 4 1 2 3 119.8595900 0.0044651 7 STRETCH 5 1 1.0840307 -0.0012508 8 BEND 5 1 2 111.0665637 -0.0021210 9 TORSION 5 1 2 3 -122.6053517 -0.0077101 10 STRETCH 6 2 1.0922910 0.0075170 11 BEND 6 2 1 106.7760672 -0.0275994 12 TORSION 6 2 1 3 -120.6933266 0.0076905 13 STRETCH 7 2 1.0890946 0.0035811 14 BEND 7 2 1 111.3103496 -0.0022112 15 TORSION 7 2 1 3 116.3265120 -0.0191185 16 STRETCH 8 2 1.0839115 -0.0019036 17 BEND 8 2 1 111.6746718 0.0034799 18 TORSION 8 2 1 3 -0.8272940 0.0124222 MAXIMUM GRADIENT = 0.0275994 RMS GRADIENT = 0.0080985 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0083690520 PREDICTED ENERGY CHANGE WAS -0.0121348452 RATIO= 0.690 GDIIS STEP HAS LENGTH = 0.101017 RADIUS OF STEP TAKEN= 0.10102 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00112906 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000024 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7750143536 -0.0038486869 0.0090569381 C 6.0 0.7744378192 0.0026488030 -0.0054858898 H 1.0 -1.1824829932 0.9769698863 0.2283895881 H 1.0 -1.1651069334 -0.2952825964 -0.9613182425 H 1.0 -1.1629117867 -0.6981320925 0.7469306077 H 1.0 1.1435095786 -0.3490694712 -0.9656596610 H 1.0 1.1997241733 -0.6222810763 0.7728512660 H 1.0 1.1741326581 1.0020822402 0.1362866487 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9281950 1.5495340 2 STRETCH 3 1 2.0494100 1.0845011 3 BEND 3 1 2 1.9539053 111.9505268 4 STRETCH 4 1 2.0516665 1.0856951 5 BEND 4 1 2 1.9305250 110.6109370 6 TORSION 4 1 2 3 2.0759369 118.9424239 7 STRETCH 5 1 2.0501146 1.0848739 8 BEND 5 1 2 1.9461469 111.5060021 9 TORSION 5 1 2 3 -2.1111497 -120.9599681 10 STRETCH 6 2 2.0543795 1.0871308 11 BEND 6 2 1 1.9245338 110.2676646 12 TORSION 6 2 1 3 -2.1404755 -122.6402110 13 STRETCH 7 2 2.0503438 1.0849952 14 BEND 7 2 1 1.9636239 112.5073639 15 TORSION 7 2 1 3 2.0302806 116.3265120 16 STRETCH 8 2 2.0516566 1.0856899 17 BEND 8 2 1 1.9506271 111.7626985 18 TORSION 8 2 1 3 -0.0710882 -4.0730520 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5495340 H 1 1.0845011 2 111.9505268 H 1 1.0856951 2 110.6109370 3 118.9424239 0 H 1 1.0848739 2 111.5060021 3 -120.9599681 0 H 2 1.0871308 1 110.2676646 3 -122.6402110 0 H 2 1.0849952 1 112.5073639 3 116.3265120 0 H 2 1.0856899 1 111.7626985 3 -4.0730520 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5495340 * 1.0845011 * 1.0856951 * 2 C 1.5495340 * 0.0000000 2.1985310 * 2.1827076 * 3 H 1.0845011 * 2.1985310 * 0.0000000 1.7419337 * 4 H 1.0856951 * 2.1827076 * 1.7419337 * 0.0000000 5 H 1.0848739 * 2.1932961 * 1.7536346 * 1.7551087 * 6 H 2.1794458 * 1.0871308 * 2.9316165 * 2.3092471 * 7 H 2.2057726 * 1.0849952 * 2.9204371 * 2.9507114 * 8 H 2.1971023 * 1.0856899 * 2.3585485 * 2.8913550 * H H H H 1 C 1.0848739 * 2.1794458 * 2.2057726 * 2.1971023 * 2 C 2.1932961 * 1.0871308 * 1.0849952 * 1.0856899 * 3 H 1.7536346 * 2.9316165 * 2.9204371 * 2.3585485 * 4 H 1.7551087 * 2.3092471 * 2.9507114 * 2.8913550 * 5 H 0.0000000 2.8938538 * 2.3639953 * 2.9538774 * 6 H 2.8938538 * 0.0000000 1.7607456 * 1.7437988 * 7 H 2.3639953 * 1.7607456 * 0.0000000 1.7448282 * 8 H 2.9538774 * 1.7437988 * 1.7448282 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07677285E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 294.11%, TOTAL = 95.61% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301206919 -78.301206919 0.008305886 0.003718134 0.000000000 1.000000000 2 1 0 -78.301406746 -0.000199827 0.003603202 0.001210741 0.000000000 1.000000000 3 2 0 -78.301427268 -0.000020521 0.000144125 0.000096693 0.000000000 1.000000000 4 3 0 -78.301427367 -0.000000100 0.000058738 0.000025752 0.000000000 1.000000000 5 4 0 -78.301427374 -0.000000006 0.000004957 0.000002294 0.000000000 1.000000000 6 5 0 -78.301427374 0.000000000 0.000000651 0.000000380 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3014273737 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 254.21%, TOTAL = 95.65% NSERCH= 5 ENERGY= -78.3014274 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0004273 0.0002728 0.0016060 2 C 6.0 -0.0016872 -0.0036072 0.0044739 3 H 1.0 -0.0017069 -0.0013753 -0.0023335 4 H 1.0 -0.0001703 0.0014009 -0.0004298 5 H 1.0 -0.0002014 0.0005702 -0.0002864 6 H 1.0 -0.0005399 0.0018461 -0.0024550 7 H 1.0 0.0024091 0.0020803 -0.0000721 8 H 1.0 0.0023238 -0.0011877 -0.0005031 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5495340 0.0024886 2 STRETCH 3 1 1.0845011 -0.0010745 3 BEND 3 1 2 111.9505268 0.0046232 4 STRETCH 4 1 1.0856951 0.0000693 5 BEND 4 1 2 110.6109370 0.0002981 6 TORSION 4 1 2 3 118.9424239 -0.0028161 7 STRETCH 5 1 1.0848739 -0.0004877 8 BEND 5 1 2 111.5060021 0.0008265 9 TORSION 5 1 2 3 -120.9599681 0.0004149 10 STRETCH 6 2 1.0871308 0.0013878 11 BEND 6 2 1 110.2676646 -0.0021676 12 TORSION 6 2 1 3 -122.6402110 0.0049837 13 STRETCH 7 2 1.0849952 -0.0003056 14 BEND 7 2 1 112.5073639 0.0056271 15 TORSION 7 2 1 3 116.3265120 -0.0030019 16 STRETCH 8 2 1.0856899 -0.0003035 17 BEND 8 2 1 111.7626985 0.0053814 18 TORSION 8 2 1 3 -4.0730520 -0.0005781 MAXIMUM GRADIENT = 0.0056271 RMS GRADIENT = 0.0026920 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0016420688 PREDICTED ENERGY CHANGE WAS -0.0015953874 RATIO= 1.029 GDIIS STEP HAS LENGTH = 0.039778 RADIUS OF STEP TAKEN= 0.03978 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00015416 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.64% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7730727694 -0.0043466092 0.0089418706 C 6.0 0.7728423281 0.0034387527 -0.0063387230 H 1.0 -1.1612053244 0.9841129585 0.2364035638 H 1.0 -1.1649868270 -0.2982593207 -0.9592021513 H 1.0 -1.1573890191 -0.7020272763 0.7457883645 H 1.0 1.1504106181 -0.3526438407 -0.9583519133 H 1.0 1.1808837382 -0.6303079705 0.7733762531 H 1.0 1.1550306394 1.0099352192 0.1309907189 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9215359 1.5460102 2 STRETCH 3 1 2.0522791 1.0860193 3 BEND 3 1 2 1.9335551 110.7845480 4 STRETCH 4 1 2.0504044 1.0850273 5 BEND 4 1 2 1.9323466 110.7153074 6 TORSION 4 1 2 3 2.0846793 119.4433229 7 STRETCH 5 1 2.0505053 1.0850807 8 BEND 5 1 2 1.9434735 111.3528297 9 TORSION 5 1 2 3 -2.1080289 -120.7811614 10 STRETCH 6 2 2.0490085 1.0842886 11 BEND 6 2 1 1.9339462 110.8069570 12 TORSION 6 2 1 3 -2.1538755 -123.4079738 13 STRETCH 7 2 2.0493626 1.0844760 14 BEND 7 2 1 1.9457017 111.4804964 15 TORSION 7 2 1 3 2.0302806 116.3265120 16 STRETCH 8 2 2.0509949 1.0853398 17 BEND 8 2 1 1.9342824 110.8262178 18 TORSION 8 2 1 3 -0.0825096 -4.7274523 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5460102 H 1 1.0860193 2 110.7845480 H 1 1.0850273 2 110.7153074 3 119.4433229 0 H 1 1.0850807 2 111.3528297 3 -120.7811614 0 H 2 1.0842886 1 110.8069570 3 -123.4079738 0 H 2 1.0844760 1 111.4804964 3 116.3265120 0 H 2 1.0853398 1 110.8262178 3 -4.7274523 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5460102 * 1.0860193 * 1.0850273 * 2 C 1.5460102 * 0.0000000 2.1820142 * 2.1804019 * 3 H 1.0860193 * 2.1820142 * 0.0000000 1.7532729 * 4 H 1.0850273 * 2.1804019 * 1.7532729 * 0.0000000 5 H 1.0850807 * 2.1884174 * 1.7614075 * 1.7521641 * 6 H 2.1809990 * 1.0842886 * 2.9253936 * 2.3160362 * 7 H 2.1895510 * 1.0844760 * 2.8948361 * 2.9351649 * 8 H 2.1820280 * 1.0853398 * 2.3187772 * 2.8779115 * H H H H 1 C 1.0850807 * 2.1809990 * 2.1895510 * 2.1820280 * 2 C 2.1884174 * 1.0842886 * 1.0844760 * 1.0853398 * 3 H 1.7614075 * 2.9253936 * 2.8948361 * 2.3187772 * 4 H 1.7521641 * 2.3160362 * 2.9351649 * 2.8779115 * 5 H 0.0000000 2.8900004 * 2.3395350 * 2.9421211 * 6 H 2.8900004 * 0.0000000 1.7541119 * 1.7445086 * 7 H 2.3395350 * 1.7541119 * 0.0000000 1.7617393 * 8 H 2.9421211 * 1.7445086 * 1.7617393 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.63% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07993681E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301541741 -78.301541741 0.003207346 0.002104282 0.000000000 1.000000000 2 1 0 -78.301577164 -0.000035423 0.001581030 0.000733227 0.000000000 1.000000000 3 2 0 -78.301581261 -0.000004097 0.000091771 0.000034818 0.000000000 1.000000000 4 3 0 -78.301581275 -0.000000014 0.000016166 0.000009777 0.000000000 1.000000000 5 4 0 -78.301581276 -0.000000001 0.000001252 0.000001346 0.000000000 1.000000000 6 5 0 -78.301581276 0.000000000 0.000000267 0.000000136 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3015812762 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 252.46%, TOTAL = 95.61% NSERCH= 6 ENERGY= -78.3015813 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001283 -0.0005352 0.0014261 2 C 6.0 -0.0002368 -0.0017749 0.0027285 3 H 1.0 0.0008980 0.0013736 -0.0011310 4 H 1.0 0.0008193 -0.0002094 0.0002403 5 H 1.0 0.0002850 -0.0005792 -0.0006506 6 H 1.0 -0.0006516 0.0019364 0.0004091 7 H 1.0 -0.0005573 -0.0006761 -0.0010387 8 H 1.0 -0.0006849 0.0004648 -0.0019837 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5460102 -0.0021319 2 STRETCH 3 1 1.0860193 0.0006925 3 BEND 3 1 2 110.7845480 -0.0025502 4 STRETCH 4 1 1.0850273 -0.0004536 5 BEND 4 1 2 110.7153074 -0.0014367 6 TORSION 4 1 2 3 119.4433229 0.0005291 7 STRETCH 5 1 1.0850807 -0.0001704 8 BEND 5 1 2 111.3528297 -0.0004987 9 TORSION 5 1 2 3 -120.7811614 -0.0016558 10 STRETCH 6 2 1.0842886 -0.0012220 11 BEND 6 2 1 110.8069570 -0.0004643 12 TORSION 6 2 1 3 -123.4079738 0.0032033 13 STRETCH 7 2 1.0844760 -0.0005614 14 BEND 7 2 1 111.4804964 -0.0007594 15 TORSION 7 2 1 3 116.3265120 0.0022517 16 STRETCH 8 2 1.0853398 -0.0000611 17 BEND 8 2 1 110.8262178 -0.0014070 18 TORSION 8 2 1 3 -4.7274523 -0.0039032 MAXIMUM GRADIENT = 0.0039032 RMS GRADIENT = 0.0016189 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001539025 PREDICTED ENERGY CHANGE WAS -0.0002076731 RATIO= 0.741 GDIIS STEP HAS LENGTH = 0.019175 RADIUS OF STEP TAKEN= 0.01918 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004220 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000019 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.60% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7737690800 -0.0044813298 0.0087797387 C 6.0 0.7740300063 0.0039033891 -0.0076995424 H 1.0 -1.1667358319 0.9815311028 0.2350258270 H 1.0 -1.1720226484 -0.2994119705 -0.9567796425 H 1.0 -1.1589240220 -0.6972909232 0.7499628589 H 1.0 1.1567480981 -0.3552401588 -0.9578854438 H 1.0 1.1801662477 -0.6303119580 0.7741038447 H 1.0 1.1576613515 1.0076054264 0.1427109123 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9251251 1.5479095 2 STRETCH 3 1 2.0508802 1.0852791 3 BEND 3 1 2 1.9383788 111.0609217 4 STRETCH 4 1 2.0509361 1.0853087 5 BEND 4 1 2 1.9379111 111.0341251 6 TORSION 4 1 2 3 2.0850941 119.4670900 7 STRETCH 5 1 2.0507507 1.0852105 8 BEND 5 1 2 1.9450916 111.4455367 9 TORSION 5 1 2 3 -2.1026842 -120.4749322 10 STRETCH 6 2 2.0512979 1.0855001 11 BEND 6 2 1 1.9391444 111.1047881 12 TORSION 6 2 1 3 -2.1566148 -123.5649285 13 STRETCH 7 2 2.0513691 1.0855378 14 BEND 7 2 1 1.9425769 111.3014566 15 TORSION 7 2 1 3 2.0302806 116.3265120 16 STRETCH 8 2 2.0503433 1.0849950 17 BEND 8 2 1 1.9359457 110.9215157 18 TORSION 8 2 1 3 -0.0680123 -3.8968157 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5479095 H 1 1.0852791 2 111.0609217 H 1 1.0853087 2 111.0341251 3 119.4670900 0 H 1 1.0852105 2 111.4455367 3 -120.4749322 0 H 2 1.0855001 1 111.1047881 3 -123.5649285 0 H 2 1.0855378 1 111.3014566 3 116.3265120 0 H 2 1.0849950 1 110.9215157 3 -3.8968157 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5479095 * 1.0852791 * 1.0853087 * 2 C 1.5479095 * 0.0000000 2.1866055 * 2.1862923 * 3 H 1.0852791 * 2.1866055 * 0.0000000 1.7496409 * 4 H 1.0853087 * 2.1862923 * 1.7496409 * 0.0000000 5 H 1.0852105 * 2.1913551 * 1.7560366 * 1.7525550 * 6 H 2.1873203 * 1.0855001 * 2.9340369 * 2.3294401 * 7 H 2.1898055 * 1.0855378 * 2.8976874 * 2.9390892 * 8 H 2.1846466 * 1.0849950 * 2.3263758 * 2.8887024 * H H H H 1 C 1.0852105 * 2.1873203 * 2.1898055 * 2.1846466 * 2 C 2.1913551 * 1.0855001 * 1.0855378 * 1.0849950 * 3 H 1.7560366 * 2.9340369 * 2.8976874 * 2.3263758 * 4 H 1.7525550 * 2.3294401 * 2.9390892 * 2.8887024 * 5 H 0.0000000 2.8975993 * 2.3401736 * 2.9397269 * 6 H 2.8975993 * 0.0000000 1.7538528 * 1.7517595 * 7 H 2.3401736 * 1.7538528 * 0.0000000 1.7555446 * 8 H 2.9397269 * 1.7517595 * 1.7555446 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.59% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07840939E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301630082 -78.301630082 0.002175482 0.000688681 0.000000000 1.000000000 2 1 0 -78.301640393 -0.000010311 0.000964794 0.000230334 0.000000000 1.000000000 3 2 0 -78.301641480 -0.000001087 0.000043395 0.000015974 0.000000000 1.000000000 4 3 0 -78.301641485 -0.000000004 0.000015869 0.000003770 0.000000000 1.000000000 5 4 0 -78.301641485 0.000000000 0.000000685 0.000000615 0.000000000 1.000000000 6 5 0 -78.301641485 0.000000000 0.000000180 0.000000090 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016414851 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 338.47%, TOTAL = 95.67% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.65% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.57% NSERCH= 7 ENERGY= -78.3016415 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002790 -0.0003194 0.0015094 2 C 6.0 0.0003013 0.0000994 0.0004493 3 H 1.0 0.0000714 0.0001164 -0.0011321 4 H 1.0 -0.0000528 0.0002543 0.0002258 5 H 1.0 -0.0003126 0.0000191 -0.0003351 6 H 1.0 0.0000862 0.0004787 -0.0001677 7 H 1.0 0.0001448 -0.0004514 -0.0002461 8 H 1.0 -0.0005172 -0.0001972 -0.0003035 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5479095 0.0000175 2 STRETCH 3 1 1.0852791 -0.0001561 3 BEND 3 1 2 111.0609217 -0.0000614 4 STRETCH 4 1 1.0853087 -0.0002507 5 BEND 4 1 2 111.0341251 0.0003159 6 TORSION 4 1 2 3 119.4670900 -0.0003420 7 STRETCH 5 1 1.0852105 -0.0001301 8 BEND 5 1 2 111.4455367 0.0007854 9 TORSION 5 1 2 3 -120.4749322 -0.0004128 10 STRETCH 6 2 1.0855001 0.0000188 11 BEND 6 2 1 111.1047881 0.0001842 12 TORSION 6 2 1 3 -123.5649285 0.0009688 13 STRETCH 7 2 1.0855378 0.0001406 14 BEND 7 2 1 111.3014566 0.0002066 15 TORSION 7 2 1 3 116.3265120 0.0009658 16 STRETCH 8 2 1.0849950 -0.0004073 17 BEND 8 2 1 110.9215157 -0.0008111 18 TORSION 8 2 1 3 -3.8968157 -0.0005282 MAXIMUM GRADIENT = 0.0009688 RMS GRADIENT = 0.0004249 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000602089 PREDICTED ENERGY CHANGE WAS -0.0000551754 RATIO= 1.091 GDIIS STEP HAS LENGTH = 0.008540 RADIUS OF STEP TAKEN= 0.00854 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000685 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7740729916 -0.0044938393 0.0085502983 C 6.0 0.7739132363 0.0044319174 -0.0077839316 H 1.0 -1.1681028199 0.9809950278 0.2361881350 H 1.0 -1.1714837192 -0.3000775297 -0.9576073789 H 1.0 -1.1555052177 -0.6978002858 0.7515195176 H 1.0 1.1564512816 -0.3578360125 -0.9570719545 H 1.0 1.1784161486 -0.6312420481 0.7737047409 H 1.0 1.1621265061 1.0066982189 0.1441420126 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9254815 1.5480981 2 STRETCH 3 1 2.0512599 1.0854800 3 BEND 3 1 2 1.9390133 111.0972785 4 STRETCH 4 1 2.0516941 1.0857098 5 BEND 4 1 2 1.9371266 110.9891791 6 TORSION 4 1 2 3 2.0868777 119.5692858 7 STRETCH 5 1 2.0511736 1.0854343 8 BEND 5 1 2 1.9415192 111.2408538 9 TORSION 5 1 2 3 -2.1002508 -120.3355078 10 STRETCH 6 2 2.0516554 1.0856893 11 BEND 6 2 1 1.9386591 111.0769857 12 TORSION 6 2 1 3 -2.1613713 -123.8374531 13 STRETCH 7 2 2.0514007 1.0855545 14 BEND 7 2 1 1.9408060 111.1999902 15 TORSION 7 2 1 3 2.0302806 116.3265120 16 STRETCH 8 2 2.0513138 1.0855085 17 BEND 8 2 1 1.9406227 111.1894900 18 TORSION 8 2 1 3 -0.0677289 -3.8805778 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5480981 H 1 1.0854800 2 111.0972785 H 1 1.0857098 2 110.9891791 3 119.5692858 0 H 1 1.0854343 2 111.2408538 3 -120.3355078 0 H 2 1.0856893 1 111.0769857 3 -123.8374531 0 H 2 1.0855545 1 111.1999902 3 116.3265120 0 H 2 1.0855085 1 111.1894900 3 -3.8805778 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5480981 * 1.0854800 * 1.0857098 * 2 C 1.5480981 * 0.0000000 2.1873784 * 2.1861976 * 3 H 1.0854800 * 2.1873784 * 0.0000000 1.7510871 * 4 H 1.0857098 * 2.1861976 * 1.7510871 * 0.0000000 5 H 1.0854343 * 2.1891385 * 1.7561546 * 1.7548657 * 6 H 2.1872816 * 1.0856893 * 2.9359649 * 2.3286515 * 7 H 2.1887185 * 1.0855545 * 2.8973063 * 2.9375400 * 8 H 2.1885527 * 1.0855085 * 2.3321882 * 2.8926201 * H H H H 1 C 1.0854343 * 2.1872816 * 2.1887185 * 2.1885527 * 2 C 2.1891385 * 1.0856893 * 1.0855545 * 1.0855085 * 3 H 1.7561546 * 2.9359649 * 2.8973063 * 2.3321882 * 4 H 1.7548657 * 2.3286515 * 2.9375400 * 2.8926201 * 5 H 0.0000000 2.8948235 * 2.3349756 * 2.9403468 * 6 H 2.8948235 * 0.0000000 1.7523759 * 1.7534703 * 7 H 2.3349756 * 1.7523759 * 0.0000000 1.7548399 * 8 H 2.9403468 * 1.7534703 * 1.7548399 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07804625E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 276.75%, TOTAL = 95.67% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301646394 -78.301646394 0.001041036 0.000569784 0.000000000 1.000000000 2 1 0 -78.301648755 -0.000002361 0.000498329 0.000195598 0.000000000 1.000000000 3 2 0 -78.301649027 -0.000000272 0.000017337 0.000011195 0.000000000 1.000000000 4 3 0 -78.301649028 -0.000000001 0.000006670 0.000002458 0.000000000 1.000000000 5 4 0 -78.301649028 0.000000000 0.000000306 0.000000144 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016490279 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.57% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 239.19%, TOTAL = 95.69% NSERCH= 8 ENERGY= -78.3016490 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001918 -0.0005486 0.0012390 2 C 6.0 -0.0002446 0.0005404 0.0003373 3 H 1.0 0.0000255 0.0002362 -0.0009266 4 H 1.0 0.0000345 0.0001913 -0.0002727 5 H 1.0 0.0000256 -0.0000424 0.0001073 6 H 1.0 0.0001144 0.0000489 -0.0001722 7 H 1.0 0.0001514 -0.0004805 -0.0003540 8 H 1.0 0.0000851 0.0000546 0.0000419 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5480981 0.0001088 2 STRETCH 3 1 1.0854800 0.0000108 3 BEND 3 1 2 111.0972785 -0.0000891 4 STRETCH 4 1 1.0857098 0.0001780 5 BEND 4 1 2 110.9891791 -0.0002246 6 TORSION 4 1 2 3 119.5692858 -0.0005014 7 STRETCH 5 1 1.0854343 0.0000915 8 BEND 5 1 2 111.2408538 -0.0001262 9 TORSION 5 1 2 3 -120.3355078 0.0000810 10 STRETCH 6 2 1.0856893 0.0001745 11 BEND 6 2 1 111.0769857 0.0001181 12 TORSION 6 2 1 3 -123.8374531 0.0002039 13 STRETCH 7 2 1.0855545 0.0000829 14 BEND 7 2 1 111.1999902 0.0002692 15 TORSION 7 2 1 3 116.3265120 0.0011395 16 STRETCH 8 2 1.0855085 0.0000868 17 BEND 8 2 1 111.1894900 0.0001180 18 TORSION 8 2 1 3 -3.8805778 0.0000650 MAXIMUM GRADIENT = 0.0005014 RMS GRADIENT = 0.0001788 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000075428 PREDICTED ENERGY CHANGE WAS -0.0000069343 RATIO= 1.088 GDIIS STEP HAS LENGTH = 0.004430 RADIUS OF STEP TAKEN= 0.00443 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000128 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.68% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739350319 -0.0044007907 0.0084231819 C 6.0 0.7740003864 0.0046726608 -0.0077537804 H 1.0 -1.1689048451 0.9804790976 0.2370451993 H 1.0 -1.1723301188 -0.3011147601 -0.9567223379 H 1.0 -1.1553384700 -0.6981601751 0.7508115410 H 1.0 1.1558641596 -0.3589379716 -0.9565533317 H 1.0 1.1770433598 -0.6321050695 0.7734178079 H 1.0 1.1628877494 1.0066018455 0.1440307407 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9253840 1.5480465 2 STRETCH 3 1 2.0512519 1.0854757 3 BEND 3 1 2 1.9398411 111.1447107 4 STRETCH 4 1 2.0512572 1.0854786 5 BEND 4 1 2 1.9383214 111.0576347 6 TORSION 4 1 2 3 2.0893027 119.7082257 7 STRETCH 5 1 2.0509503 1.0853161 8 BEND 5 1 2 1.9415210 111.2409592 9 TORSION 5 1 2 3 -2.0998158 -120.3105840 10 STRETCH 6 2 2.0512481 1.0854737 11 BEND 6 2 1 1.9379284 111.0351175 12 TORSION 6 2 1 3 -2.1638956 -123.9820834 13 STRETCH 7 2 2.0511657 1.0854301 14 BEND 7 2 1 1.9394234 111.1207765 15 TORSION 7 2 1 3 2.0302806 116.3265120 16 STRETCH 8 2 2.0511443 1.0854188 17 BEND 8 2 1 1.9414305 111.2357721 18 TORSION 8 2 1 3 -0.0689413 -3.9500477 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5480465 H 1 1.0854757 2 111.1447107 H 1 1.0854786 2 111.0576347 3 119.7082257 0 H 1 1.0853161 2 111.2409592 3 -120.3105840 0 H 2 1.0854737 1 111.0351175 3 -123.9820834 0 H 2 1.0854301 1 111.1207765 3 116.3265120 0 H 2 1.0854188 1 111.2357721 3 -3.9500477 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5480465 * 1.0854757 * 1.0854786 * 2 C 1.5480465 * 0.0000000 2.1879226 * 2.1868355 * 3 H 1.0854757 * 2.1879226 * 0.0000000 1.7514495 * 4 H 1.0854786 * 2.1868355 * 1.7514495 * 0.0000000 5 H 1.0853161 * 2.1890052 * 1.7555540 * 1.7531702 * 6 H 2.1865501 * 1.0854737 * 2.9365399 * 2.3289122 * 7 H 2.1875891 * 1.0854301 * 2.8968252 * 2.9364086 * 8 H 2.1890176 * 1.0854188 * 2.3337932 * 2.8939631 * H H H H 1 C 1.0853161 * 2.1865501 * 2.1875891 * 2.1890176 * 2 C 2.1890052 * 1.0854737 * 1.0854301 * 1.0854188 * 3 H 1.7555540 * 2.9365399 * 2.8968252 * 2.3337932 * 4 H 1.7531702 * 2.3289122 * 2.9364086 * 2.8939631 * 5 H 0.0000000 2.8934105 * 2.3334265 * 2.9408450 * 6 H 2.8934105 * 0.0000000 1.7515333 * 1.7538625 * 7 H 2.3334265 * 1.7515333 * 0.0000000 1.7554740 * 8 H 2.9408450 * 1.7538625 * 1.7554740 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.67% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07820891E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 7.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.60% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301649658 -78.301649658 0.000335165 0.000197616 0.000000000 1.000000000 2 1 0 -78.301650025 -0.000000367 0.000154075 0.000069850 0.000000000 1.000000000 3 2 0 -78.301650063 -0.000000038 0.000007301 0.000004721 0.000000000 1.000000000 4 3 0 -78.301650063 0.000000000 0.000003060 0.000001167 0.000000000 1.000000000 5 4 0 -78.301650063 0.000000000 0.000000159 0.000000059 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016500628 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 249.27%, TOTAL = 95.66% NSERCH= 9 ENERGY= -78.3016501 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000532 -0.0004835 0.0009337 2 C 6.0 0.0000952 0.0009042 0.0003613 3 H 1.0 -0.0000327 0.0001878 -0.0007926 4 H 1.0 -0.0000565 0.0000127 0.0000642 5 H 1.0 -0.0000635 -0.0000038 -0.0001160 6 H 1.0 -0.0000271 -0.0000502 0.0000433 7 H 1.0 -0.0000288 -0.0005941 -0.0005134 8 H 1.0 0.0000602 0.0000269 0.0000195 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5480465 0.0001022 2 STRETCH 3 1 1.0854757 0.0000154 3 BEND 3 1 2 111.1447107 0.0000392 4 STRETCH 4 1 1.0854786 -0.0000398 5 BEND 4 1 2 111.0576347 0.0001570 6 TORSION 4 1 2 3 119.7082257 0.0000115 7 STRETCH 5 1 1.0853161 -0.0000546 8 BEND 5 1 2 111.2409592 0.0001807 9 TORSION 5 1 2 3 -120.3105840 -0.0001573 10 STRETCH 6 2 1.0854737 -0.0000306 11 BEND 6 2 1 111.0351175 -0.0000370 12 TORSION 6 2 1 3 -123.9820834 -0.0001191 13 STRETCH 7 2 1.0854301 -0.0000317 14 BEND 7 2 1 111.1207765 -0.0000341 15 TORSION 7 2 1 3 116.3265120 0.0015019 16 STRETCH 8 2 1.0854188 0.0000491 17 BEND 8 2 1 111.2357721 0.0000933 18 TORSION 8 2 1 3 -3.9500477 0.0000302 MAXIMUM GRADIENT = 0.0001807 RMS GRADIENT = 0.0000849 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000010349 PREDICTED ENERGY CHANGE WAS -0.0000013568 RATIO= 0.763 GDIIS STEP HAS LENGTH = 0.001099 RADIUS OF STEP TAKEN= 0.00110 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000012 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.64% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739045817 -0.0043744175 0.0084087609 C 6.0 0.7739254619 0.0046000743 -0.0077677375 H 1.0 -1.1687630202 0.9805234078 0.2369808894 H 1.0 -1.1719523933 -0.3011748683 -0.9568768919 H 1.0 -1.1549274941 -0.6978939090 0.7512876145 H 1.0 1.1559864326 -0.3585778220 -0.9566684153 H 1.0 1.1770540714 -0.6321525956 0.7734149354 H 1.0 1.1623537870 1.0065890081 0.1442293820 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9251838 1.5479406 2 STRETCH 3 1 2.0511862 1.0854410 3 BEND 3 1 2 1.9398049 111.1426366 4 STRETCH 4 1 2.0512966 1.0854994 5 BEND 4 1 2 1.9379514 111.0364370 6 TORSION 4 1 2 3 2.0893250 119.7095066 7 STRETCH 5 1 2.0510422 1.0853648 8 BEND 5 1 2 1.9410881 111.2161535 9 TORSION 5 1 2 3 -2.0993738 -120.2852611 10 STRETCH 6 2 2.0512725 1.0854866 11 BEND 6 2 1 1.9381453 111.0475452 12 TORSION 6 2 1 3 -2.1633948 -123.9533940 13 STRETCH 7 2 2.0512131 1.0854552 14 BEND 7 2 1 1.9395389 111.1273916 15 TORSION 7 2 1 3 2.0302806 116.3265120 16 STRETCH 8 2 2.0509941 1.0853394 17 BEND 8 2 1 1.9409406 111.2077019 18 TORSION 8 2 1 3 -0.0687062 -3.9365727 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5479406 H 1 1.0854410 2 111.1426366 H 1 1.0854994 2 111.0364370 3 119.7095066 0 H 1 1.0853648 2 111.2161535 3 -120.2852611 0 H 2 1.0854866 1 111.0475452 3 -123.9533940 0 H 2 1.0854552 1 111.1273916 3 116.3265120 0 H 2 1.0853394 1 111.2077019 3 -3.9365727 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5479406 * 1.0854410 * 1.0854994 * 2 C 1.5479406 * 0.0000000 2.1877767 * 2.1864920 * 3 H 1.0854410 * 2.1877767 * 0.0000000 1.7515870 * 4 H 1.0854994 * 2.1864920 * 1.7515870 * 0.0000000 5 H 1.0853648 * 2.1886381 * 1.7555021 * 1.7537109 * 6 H 2.1866214 * 1.0854866 * 2.9364010 * 2.3286465 * 7 H 2.1875968 * 1.0854552 * 2.8967815 * 2.9362029 * 8 H 2.1885134 * 1.0853394 * 2.3331069 * 2.8933833 * H H H H 1 C 1.0853648 * 2.1866214 * 2.1875968 * 2.1885134 * 2 C 2.1886381 * 1.0854866 * 1.0854552 * 1.0853394 * 3 H 1.7555021 * 2.9364010 * 2.8967815 * 2.3331069 * 4 H 1.7537109 * 2.3286465 * 2.9362029 * 2.8933833 * 5 H 0.0000000 2.8935398 * 2.3330130 * 2.9399956 * 6 H 2.8935398 * 0.0000000 1.7517064 * 1.7537665 * 7 H 2.3330130 * 1.7517064 * 0.0000000 1.7554386 * 8 H 2.9399956 * 1.7537665 * 1.7554386 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.63% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07827948E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.57% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301650213 -78.301650213 0.000120469 0.000052652 0.000000000 1.000000000 2 1 0 -78.301650245 -0.000000032 0.000054264 0.000016929 0.000000000 1.000000000 3 2 0 -78.301650248 -0.000000003 0.000001590 0.000000858 0.000000000 1.000000000 4 3 0 -78.301650248 0.000000000 0.000000502 0.000000162 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016502481 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 837.68%, TOTAL = 95.71% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.63% NSERCH= 10 ENERGY= -78.3016502 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000248 -0.0003937 0.0008961 2 C 6.0 0.0000301 0.0008498 0.0003437 3 H 1.0 -0.0000156 0.0001580 -0.0007698 4 H 1.0 0.0000192 0.0000391 -0.0000100 5 H 1.0 -0.0000020 -0.0000040 -0.0000106 6 H 1.0 -0.0000107 -0.0000305 0.0000212 7 H 1.0 -0.0000215 -0.0005957 -0.0004762 8 H 1.0 -0.0000243 -0.0000230 0.0000056 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5479406 -0.0000242 2 STRETCH 3 1 1.0854410 -0.0000130 3 BEND 3 1 2 111.1426366 0.0000248 4 STRETCH 4 1 1.0854994 -0.0000088 5 BEND 4 1 2 111.0364370 -0.0000359 6 TORSION 4 1 2 3 119.7095066 -0.0000768 7 STRETCH 5 1 1.0853648 -0.0000040 8 BEND 5 1 2 111.2161535 0.0000074 9 TORSION 5 1 2 3 -120.2852611 -0.0000194 10 STRETCH 6 2 1.0854866 -0.0000121 11 BEND 6 2 1 111.0475452 -0.0000149 12 TORSION 6 2 1 3 -123.9533940 -0.0000689 13 STRETCH 7 2 1.0854552 -0.0000012 14 BEND 7 2 1 111.1273916 -0.0000429 15 TORSION 7 2 1 3 116.3265120 0.0014592 16 STRETCH 8 2 1.0853394 -0.0000292 17 BEND 8 2 1 111.2077019 -0.0000307 18 TORSION 8 2 1 3 -3.9365727 0.0000168 MAXIMUM GRADIENT = 0.0000768 RMS GRADIENT = 0.0000317 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739045817 -0.0043744175 0.0084087609 C 6.0 0.7739254619 0.0046000743 -0.0077677375 H 1.0 -1.1687630202 0.9805234078 0.2369808894 H 1.0 -1.1719523933 -0.3011748683 -0.9568768919 H 1.0 -1.1549274941 -0.6978939090 0.7512876145 H 1.0 1.1559864326 -0.3585778220 -0.9566684153 H 1.0 1.1770540714 -0.6321525956 0.7734149354 H 1.0 1.1623537870 1.0065890081 0.1442293820 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9251838 1.5479406 2 STRETCH 3 1 2.0511862 1.0854410 3 BEND 3 1 2 1.9398049 111.1426366 4 STRETCH 4 1 2.0512966 1.0854994 5 BEND 4 1 2 1.9379514 111.0364370 6 TORSION 4 1 2 3 2.0893250 119.7095066 7 STRETCH 5 1 2.0510422 1.0853648 8 BEND 5 1 2 1.9410881 111.2161535 9 TORSION 5 1 2 3 -2.0993738 -120.2852611 10 STRETCH 6 2 2.0512725 1.0854866 11 BEND 6 2 1 1.9381453 111.0475452 12 TORSION 6 2 1 3 -2.1633948 -123.9533940 13 STRETCH 7 2 2.0512131 1.0854552 14 BEND 7 2 1 1.9395389 111.1273916 15 TORSION 7 2 1 3 2.0302806 116.3265120 16 STRETCH 8 2 2.0509941 1.0853394 17 BEND 8 2 1 1.9409406 111.2077019 18 TORSION 8 2 1 3 -0.0687062 -3.9365727 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5479406 H 1 1.0854410 2 111.1426366 H 1 1.0854994 2 111.0364370 3 119.7095066 0 H 1 1.0853648 2 111.2161535 3 -120.2852611 0 H 2 1.0854866 1 111.0475452 3 -123.9533940 0 H 2 1.0854552 1 111.1273916 3 116.3265120 0 H 2 1.0853394 1 111.2077019 3 -3.9365727 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5479406 * 1.0854410 * 1.0854994 * 2 C 1.5479406 * 0.0000000 2.1877767 * 2.1864920 * 3 H 1.0854410 * 2.1877767 * 0.0000000 1.7515870 * 4 H 1.0854994 * 2.1864920 * 1.7515870 * 0.0000000 5 H 1.0853648 * 2.1886381 * 1.7555021 * 1.7537109 * 6 H 2.1866214 * 1.0854866 * 2.9364010 * 2.3286465 * 7 H 2.1875968 * 1.0854552 * 2.8967815 * 2.9362029 * 8 H 2.1885134 * 1.0853394 * 2.3331069 * 2.8933833 * H H H H 1 C 1.0853648 * 2.1866214 * 2.1875968 * 2.1885134 * 2 C 2.1886381 * 1.0854866 * 1.0854552 * 1.0853394 * 3 H 1.7555021 * 2.9364010 * 2.8967815 * 2.3331069 * 4 H 1.7537109 * 2.3286465 * 2.9362029 * 2.8933833 * 5 H 0.0000000 2.8935398 * 2.3330130 * 2.9399956 * 6 H 2.8935398 * 0.0000000 1.7517064 * 1.7537665 * 7 H 2.3330130 * 1.7517064 * 0.0000000 1.7554386 * 8 H 2.9399956 * 1.7537665 * 1.7554386 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1465647788 ELECTRONIC ENERGY = -120.4482150269 TOTAL ENERGY = -78.3016502481 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0342 -11.0339 -0.9777 -0.8138 -0.5708 A A A A A 1 C 1 S 0.695092 0.707690 0.165277 -0.145609 0.000110 2 C 1 S 0.030446 0.023014 -0.455130 0.436749 -0.000374 3 C 1 X 0.002531 -0.003345 -0.055051 -0.147989 -0.003304 4 C 1 Y 0.000018 -0.000016 -0.000356 -0.000701 0.377191 5 C 1 Z -0.000043 0.000019 0.000900 0.001136 -0.130324 6 C 2 S -0.706968 0.695826 0.165282 0.145606 -0.000109 7 C 2 S -0.030832 0.022496 -0.455145 -0.436736 0.000366 8 C 2 X 0.002475 0.003386 0.055060 -0.147965 -0.003236 9 C 2 Y 0.000027 0.000008 0.000539 -0.000501 0.377421 10 C 2 Z -0.000016 -0.000044 -0.000362 0.001741 -0.129607 11 H 3 S -0.005011 -0.004935 -0.112629 0.168823 0.266766 12 H 4 S -0.005013 -0.004936 -0.112717 0.168728 0.011205 13 H 5 S -0.005010 -0.004933 -0.112611 0.168779 -0.277946 14 H 6 S 0.005096 -0.004851 -0.112719 -0.168728 -0.011336 15 H 7 S 0.005094 -0.004850 -0.112635 -0.168800 -0.266672 16 H 8 S 0.005093 -0.004848 -0.112622 -0.168779 0.278014 6 7 8 9 10 -0.5702 -0.4709 -0.4591 -0.4582 0.6335 A A A A A 1 C 1 S 0.000191 -0.022695 0.000231 0.000120 -0.000582 2 C 1 S -0.000709 0.096595 -0.000966 -0.000441 0.003656 3 C 1 X -0.002742 0.539663 -0.006709 -0.003713 0.004560 4 C 1 Y -0.129044 0.005199 0.388428 -0.132555 0.223431 5 C 1 Z -0.377773 -0.006392 -0.130768 -0.388257 0.680321 6 C 2 S 0.000180 -0.022682 0.000227 -0.000026 -0.000268 7 C 2 S -0.000675 0.096547 -0.000944 0.000041 0.001849 8 C 2 X -0.003584 -0.539660 0.006729 0.004651 0.008857 9 C 2 Y -0.131069 -0.004750 -0.387298 0.132699 0.240855 10 C 2 Z -0.377199 0.007517 0.134144 0.388059 0.674084 11 H 3 S -0.165894 -0.141835 0.331377 -0.205292 -0.369990 12 H 4 S 0.314632 -0.142570 0.012683 0.389056 0.705573 13 H 5 S -0.148755 -0.145961 -0.341333 -0.182700 -0.339634 14 H 6 S 0.314727 -0.143873 0.014871 -0.388386 0.705416 15 H 7 S -0.166084 -0.141174 0.330235 0.207572 -0.371919 16 H 8 S -0.148695 -0.145332 -0.342346 0.181229 -0.337215 11 12 13 14 15 0.6347 0.6789 0.7360 0.7894 0.8113 A A A A A 1 C 1 S -0.001163 0.106714 0.149267 0.172893 0.005583 2 C 1 S 0.006814 -0.614106 -0.967563 -1.106481 -0.035767 3 C 1 X 0.011520 -0.963887 0.445450 0.264397 0.010408 4 C 1 Y -0.682026 -0.010897 0.005416 -0.008154 0.263657 5 C 1 Z 0.220498 0.008870 -0.002158 -0.025165 0.811628 6 C 2 S 0.001127 -0.106602 0.149411 -0.172841 -0.005563 7 C 2 S -0.006603 0.613394 -0.968443 1.106142 0.035641 8 C 2 X 0.011785 -0.964161 -0.444726 0.264575 -0.003201 9 C 2 Y -0.673991 -0.008347 -0.003444 0.007237 -0.285885 10 C 2 Z 0.244123 0.015729 0.008389 0.021450 -0.804362 11 H 3 S 0.604160 -0.027574 0.518168 0.561124 -0.342794 12 H 4 S 0.013420 -0.033890 0.522624 0.528002 0.718878 13 H 5 S -0.620713 -0.036004 0.522241 0.558156 -0.326118 14 H 6 S -0.016083 0.035904 0.522898 -0.527580 -0.718894 15 H 7 S -0.603038 0.027184 0.518127 -0.561513 0.348066 16 H 8 S 0.621891 0.035504 0.522541 -0.557634 0.321119 16 0.8128 A 1 C 1 S -0.000505 2 C 1 S 0.003283 3 C 1 X -0.008612 4 C 1 Y 0.812005 5 C 1 Z -0.267818 6 C 2 S -0.000439 7 C 2 S 0.002835 8 C 2 X 0.008360 9 C 2 Y -0.806934 10 C 2 Z 0.282574 11 H 3 S -0.604077 12 H 4 S -0.015091 13 H 5 S 0.613452 14 H 6 S -0.020751 15 H 7 S -0.600640 16 H 8 S 0.616536 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1186963787 TWO ELECTRON ENERGY = 67.6704813518 NUCLEAR REPULSION ENERGY = 42.1465647788 ------------------ TOTAL ENERGY = -78.3016502481 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6704813518 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.7960442645 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1465647788 ------------------ TOTAL POTENTIAL ENERGY = -155.9789981339 TOTAL KINETIC ENERGY = 77.6773478858 VIRIAL RATIO (V/T) = 2.0080371225 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.984434 1.018547 0.718456 0.577596 0.555866 2 1.018354 0.984627 0.718493 0.577542 0.555817 3 -0.000456 -0.000537 0.093797 0.140907 0.212891 4 -0.000456 -0.000537 0.093988 0.140752 0.000371 5 -0.000456 -0.000537 0.093726 0.140796 0.230912 6 -0.000473 -0.000521 0.093985 0.140747 0.000380 7 -0.000473 -0.000520 0.093809 0.140868 0.212742 8 -0.000473 -0.000520 0.093745 0.140792 0.231021 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.555863 0.837168 0.464465 0.464837 2 0.556184 0.837184 0.464511 0.464522 3 0.082069 0.053094 0.259657 0.099513 4 0.295632 0.053635 0.000389 0.357253 5 0.066121 0.056093 0.275471 0.078693 6 0.295803 0.054578 0.000533 0.355975 7 0.082260 0.052620 0.257871 0.101759 8 0.066068 0.055628 0.277103 0.077449 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18257 1.01235 3 C 1 X 0.96164 0.99729 4 C 1 Y 1.02042 1.04566 5 C 1 Z 1.02059 1.04587 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18256 1.01234 8 C 2 X 0.96164 0.99729 9 C 2 Y 1.02028 1.04550 10 C 2 Z 1.02073 1.04603 11 H 3 S 0.94093 0.97118 12 H 4 S 0.94103 0.97126 13 H 5 S 0.94082 0.97109 14 H 6 S 0.94101 0.97125 15 H 7 S 0.94094 0.97118 16 H 8 S 0.94081 0.97109 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7229950 2 0.3584754 4.7229801 3 0.3852887 -0.0200522 0.6239872 4 0.3852291 -0.0201115 -0.0224301 0.6243894 5 0.3854334 -0.0200191 -0.0221975 -0.0223129 0.6235820 6 -0.0201040 0.3852466 0.0014207 -0.0064115 0.0012512 7 -0.0200618 0.3852830 0.0012435 0.0014214 -0.0063273 8 -0.0200243 0.3854334 -0.0063258 0.0012517 0.0014083 6 7 8 6 0.6243405 7 -0.0224242 0.6239981 8 -0.0223108 -0.0221977 0.6235761 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.177232 -0.177232 6.086476 -0.086476 2 C 6.177236 -0.177236 6.086477 -0.086477 3 H 0.940934 0.059066 0.971181 0.028819 4 H 0.941026 0.058974 0.971260 0.028740 5 H 0.940818 0.059182 0.971092 0.028908 6 H 0.941009 0.058991 0.971247 0.028753 7 H 0.940935 0.059065 0.971180 0.028820 8 H 0.940811 0.059189 0.971087 0.028913 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.548 1.003 1 3 1.085 0.986 1 4 1.085 0.986 1 5 1.085 0.986 2 6 1.085 0.986 2 7 1.085 0.986 2 8 1.085 0.986 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.996 0.996 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.996 0.996 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000002 -0.000577 -0.001693 0.001788 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.60% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.60% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3016502481 2.480660659E-05-3.936940748E-04 8.961415579E-04 3.007575467E-05 8.497709979E-04 3.436535550E-04-1.555343994E-05 1.580476862E-04-7.698035186E-04 1.918909638E-05 3.907329333E-05-9.978672389E-06-1.994776532E-06-3.989390055E-06-1.058919737E-05 -1.071081032E-05-3.047902082E-05 2.119680514E-05-2.146771384E-05-5.957004753E-04 -4.761865103E-04-2.434471686E-05-2.302901643E-05 5.565980716E-06 2.380258488E-06-5.767491834E-04-1.692844161E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.59% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 56.31976 COORD 2= 0.00000 HAS ENERGY VALUE -78.3016502481 C -0.7739045817 -0.0043744175 0.0084087609 C 0.7739254619 0.0046000743 -0.0077677375 H -1.1687630202 0.9805234078 0.2369808894 H -1.1719523933 -0.3011748683 -0.9568768919 H -1.1549274941 -0.6978939090 0.7512876145 H 1.1559864326 -0.3585778220 -0.9566684153 H 1.1770540714 -0.6321525956 0.7734149354 H 1.1623537870 1.0065890081 0.1442293820 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.13352190 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.04743169 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00088817 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000259 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 2.0837091 119.3877360 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665972945 -0.0011452519 -0.0014338325 C 6.0 0.7633239668 0.0603712570 0.0369677273 H 1.0 -1.2145067781 0.8709479123 0.5283670671 H 1.0 -1.1401500282 0.0069175522 -1.0513453233 H 1.0 -1.1412816580 -0.9292491078 0.4884978666 H 1.0 1.2112331832 -0.8119635048 -0.4924355056 H 1.0 1.1856719034 -0.8303218060 0.5567839258 H 1.0 1.1380083303 0.9884751129 -0.4529639719 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 2.0837091 119.3877360 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 119.3877360 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04882666E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 307.13%, TOTAL = 95.70% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.083810105 -78.083810105 0.150245915 0.081407968 0.000000000 1.000000000 2 1 0 -78.142470590 -0.058660485 0.107749004 0.027042565 0.000000000 1.000000000 3 2 0 -78.153920808 -0.011450218 0.012116344 0.003889828 0.000000000 1.000000000 4 3 0 -78.154270214 -0.000349406 0.008864742 0.001922102 0.000000000 1.000000000 5 4 0 -78.154357248 -0.000087035 0.001505849 0.000358723 0.000000000 1.000000000 6 5 0 -78.154359458 -0.000002210 0.000695513 0.000122208 0.000000000 1.000000000 7 6 0 -78.154359795 -0.000000337 0.000079647 0.000030047 0.000000000 1.000000000 8 7 0 -78.154359808 -0.000000013 0.000028608 0.000007987 0.000000000 1.000000000 9 8 0 -78.154359810 -0.000000002 0.000003975 0.000001670 0.000000000 1.000000000 10 9 0 -78.154359810 0.000000000 0.000001509 0.000000467 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1543598100 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.61% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.59% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 251.36%, TOTAL = 95.71% NSERCH= 0 ENERGY= -78.1543598 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0207239 0.0063496 0.0026742 2 C 6.0 -0.0077821 0.0752474 0.0457392 3 H 1.0 -0.0097205 0.0184686 0.0103624 4 H 1.0 -0.0037845 -0.0012409 -0.0215828 5 H 1.0 -0.0065609 -0.0201727 0.0105759 6 H 1.0 0.0339938 -0.0261608 0.1280279 7 H 1.0 -0.0090656 -0.0780003 -0.1307446 8 H 1.0 -0.0178041 0.0255091 -0.0450522 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0008449 2 STRETCH 3 1 1.1143870 0.0232866 3 BEND 3 1 2 110.9854990 0.0008308 4 STRETCH 4 1 1.1144150 0.0215931 5 BEND 4 1 2 110.9869450 -0.0075843 6 TORSION 4 1 2 3 119.9932530 0.0030746 7 STRETCH 5 1 1.1143600 0.0236567 8 BEND 5 1 2 110.9948120 -0.0031063 9 TORSION 5 1 2 3 -120.0061940 -0.0002542 10 STRETCH 6 2 1.1143870 -0.0266794 11 BEND 6 2 1 110.9854990 0.1030075 12 TORSION 6 2 1 3 179.9743770 -0.2418250 13 STRETCH 7 2 1.1144150 -0.0020798 14 BEND 7 2 1 110.9869450 -0.0332051 15 TORSION 7 2 1 3 119.3877360 0.2982427 16 STRETCH 8 2 1.1143600 0.0350665 17 BEND 8 2 1 110.9948120 -0.0686887 18 TORSION 8 2 1 3 -59.9938060 -0.0521570 MAXIMUM GRADIENT = 0.2418250 RMS GRADIENT = 0.0671743 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.159616 TRIM/QA LAMBDA FOR NON-TS MODES = -0.70272387 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01182674 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006682 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.70% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665468879 -0.0055464076 -0.0036983116 C 6.0 0.7632831252 0.0586293448 0.0482754250 H 1.0 -1.2144092134 0.8835828399 0.4698872980 H 1.0 -1.1335930658 -0.0490561241 -1.0433009559 H 1.0 -1.1460531841 -0.8960015451 0.5235609973 H 1.0 1.1060591995 -0.7291684661 -0.6827400875 H 1.0 1.2169831839 -0.7900591501 0.6123503958 H 1.0 1.2098741452 0.9486530632 -0.4105296476 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8951688 1.5320573 2 STRETCH 3 1 2.0833447 1.1024585 3 BEND 3 1 2 1.9361644 110.9340498 4 STRETCH 4 1 2.0850365 1.1033538 5 BEND 4 1 2 1.9452846 111.4565972 6 TORSION 4 1 2 3 2.0910501 119.8083482 7 STRETCH 5 1 2.0829358 1.1022422 8 BEND 5 1 2 1.9405822 111.1871675 9 TORSION 5 1 2 3 -2.0942364 -119.9909075 10 STRETCH 6 2 2.1317120 1.1280534 11 BEND 6 2 1 1.8257346 104.6068869 12 TORSION 6 2 1 3 -2.8882150 -165.4825288 13 STRETCH 7 2 2.1079524 1.1154804 14 BEND 7 2 1 1.9729749 113.0431369 15 TORSION 7 2 1 3 2.0837091 119.3877360 16 STRETCH 8 2 2.0718913 1.0963977 17 BEND 8 2 1 2.0114618 115.2482710 18 TORSION 8 2 1 3 -0.9923443 -56.8571399 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5320573 H 1 1.1024585 2 110.9340498 H 1 1.1033538 2 111.4565972 3 119.8083482 0 H 1 1.1022422 2 111.1871675 3 -119.9909075 0 H 2 1.1280534 1 104.6068869 3 -165.4825288 0 H 2 1.1154804 1 113.0431369 3 119.3877360 0 H 2 1.0963977 1 115.2482710 3 -56.8571399 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5320573 * 1.1024585 * 1.1033538 * 2 C 1.5320573 * 0.0000000 2.1839349 * 2.1911811 * 3 H 1.1024585 * 2.1839349 * 0.0000000 1.7793497 * 4 H 1.1033538 * 2.1911811 * 1.7793497 * 0.0000000 5 H 1.1022422 * 2.1869572 * 1.7817054 * 1.7811592 * 6 H 2.1192877 * 1.1280534 * 3.0518995 2.3682481 * 7 H 2.2202180 * 1.1154804 * 2.9551721 * 2.9690867 * 8 H 2.2320951 * 1.0963977 * 2.5800229 * 2.6244355 * H H H H 1 C 1.1022422 * 2.1192877 * 2.2202180 * 2.2320951 * 2 C 2.1869572 * 1.1280534 * 1.1154804 * 1.0963977 * 3 H 1.7817054 * 3.0518995 2.9551721 * 2.5800229 * 4 H 1.7811592 * 2.3682481 * 2.9690867 * 2.6244355 * 5 H 0.0000000 2.5602746 * 2.3670759 * 3.1345924 6 H 2.5602746 * 0.0000000 1.3012575 * 1.7029272 * 7 H 2.3670759 * 1.3012575 * 0.0000000 2.0172888 * 8 H 3.1345924 1.7029272 * 2.0172888 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.69% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05947136E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9099 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.63% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.215062118 -78.215062118 0.061140501 0.016284136 0.000000000 1.000000000 2 1 0 -78.219975056 -0.004912938 0.032623532 0.005885834 0.000000000 1.000000000 3 2 0 -78.220627398 -0.000652342 0.000987430 0.000438099 0.000000000 1.000000000 4 3 0 -78.220629599 -0.000002202 0.000342374 0.000139447 0.000000000 1.000000000 5 4 0 -78.220629805 -0.000000206 0.000055088 0.000017001 0.000000000 1.000000000 6 5 0 -78.220629808 -0.000000003 0.000008314 0.000002609 0.000000000 1.000000000 7 6 0 -78.220629808 0.000000000 0.000001748 0.000000438 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2206298079 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 235.61%, TOTAL = 95.66% NSERCH= 1 ENERGY= -78.2206298 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0192787 -0.0095420 -0.0087823 2 C 6.0 -0.0250869 0.1182988 0.0800200 3 H 1.0 -0.0035715 0.0117916 0.0046912 4 H 1.0 -0.0049869 -0.0021591 -0.0132896 5 H 1.0 -0.0056707 -0.0113723 0.0067269 6 H 1.0 0.0306607 -0.0364200 0.0472540 7 H 1.0 -0.0025322 -0.0723541 -0.0741940 8 H 1.0 -0.0080910 0.0017571 -0.0424263 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5320573 -0.0042082 2 STRETCH 3 1 1.1024585 0.0129760 3 BEND 3 1 2 110.9340498 -0.0038432 4 STRETCH 4 1 1.1033538 0.0142658 5 BEND 4 1 2 111.4565972 0.0006778 6 TORSION 4 1 2 3 119.8083482 0.0030833 7 STRETCH 5 1 1.1022422 0.0143575 8 BEND 5 1 2 111.1871675 0.0016121 9 TORSION 5 1 2 3 -119.9909075 0.0000701 10 STRETCH 6 2 1.1280534 0.0041292 11 BEND 6 2 1 104.6068869 0.0653213 12 TORSION 6 2 1 3 -165.4825288 -0.1227922 13 STRETCH 7 2 1.1154804 0.0165007 14 BEND 7 2 1 113.0431369 -0.0332960 15 TORSION 7 2 1 3 119.3877360 0.1961413 16 STRETCH 8 2 1.0963977 0.0158846 17 BEND 8 2 1 115.2482710 -0.0371565 18 TORSION 8 2 1 3 -56.8571399 -0.0674263 MAXIMUM GRADIENT = 0.1227922 RMS GRADIENT = 0.0391188 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0662699979 PREDICTED ENERGY CHANGE WAS -0.0743628319 RATIO= 0.891 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.710553 TRIM/QA LAMBDA FOR NON-TS MODES = -0.14102336 TRIM/QA STEP HAS LENGTH = 0.424264 RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01655362 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006245 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.64% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7702595700 -0.0085763314 -0.0068394470 C 6.0 0.7676415856 0.0445084231 0.0480049238 H 1.0 -1.2258269308 0.9012904576 0.3785146554 H 1.0 -1.1116364454 -0.1235189499 -1.0306886299 H 1.0 -1.1420812850 -0.8385419365 0.5852097801 H 1.0 0.9152599127 -0.6315597558 -0.8135099607 H 1.0 1.3086817853 -0.6838865104 0.6338119253 H 1.0 1.2867748560 0.9483794986 -0.2434879961 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9097891 1.5397941 2 STRETCH 3 1 2.0561549 1.0880703 3 BEND 3 1 2 1.9570651 112.1315724 4 STRETCH 4 1 2.0510425 1.0853650 5 BEND 4 1 2 1.9298526 110.5724097 6 TORSION 4 1 2 3 2.0807530 119.2183666 7 STRETCH 5 1 2.0506938 1.0851804 8 BEND 5 1 2 1.9274597 110.4353070 9 TORSION 5 1 2 3 -2.0949255 -120.0303883 10 STRETCH 6 2 2.0881835 1.1050191 11 BEND 6 2 1 1.6554605 94.8509007 12 TORSION 6 2 1 3 -2.6456647 -151.5854190 13 STRETCH 7 2 2.0409510 1.0800248 14 BEND 7 2 1 2.0902479 119.7623829 15 TORSION 7 2 1 3 2.0837091 119.3877360 16 STRETCH 8 2 2.0453179 1.0823356 17 BEND 8 2 1 2.0923757 119.8842958 18 TORSION 8 2 1 3 -0.7460028 -42.7428108 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5397941 H 1 1.0880703 2 112.1315724 H 1 1.0853650 2 110.5724097 3 119.2183666 0 H 1 1.0851804 2 110.4353070 3 -120.0303883 0 H 2 1.1050191 1 94.8509007 3 -151.5854190 0 H 2 1.0800248 1 119.7623829 3 119.3877360 0 H 2 1.0823356 1 119.8842958 3 -42.7428108 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5397941 * 1.0880703 * 1.0853650 * 2 C 1.5397941 * 0.0000000 2.1948186 * 2.1733612 * 3 H 1.0880703 * 2.1948186 * 0.0000000 1.7461752 * 4 H 1.0853650 * 2.1733612 * 1.7461752 * 0.0000000 5 H 1.0851804 * 2.1714991 * 1.7540675 * 1.7672896 * 6 H 1.9697212 * 1.1050191 * 2.8904680 * 2.1008524 * 7 H 2.2778225 * 1.0800248 * 3.0002828 2.9904037 * 8 H 2.2810431 * 1.0823356 * 2.5888747 * 2.7424493 * H H H H 1 C 1.0851804 * 1.9697212 * 2.2778225 * 2.2810431 * 2 C 2.1714991 * 1.1050191 * 1.0800248 * 1.0823356 * 3 H 1.7540675 * 2.8904680 * 3.0002828 2.5888747 * 4 H 1.7672896 * 2.1008524 * 2.9904037 * 2.7424493 * 5 H 0.0000000 2.4963796 * 2.4561189 * 3.1271665 6 H 2.4963796 * 0.0000000 1.5007530 * 1.7202199 * 7 H 2.4561189 * 1.5007530 * 0.0000000 1.8532208 * 8 H 3.1271665 1.7202199 * 1.8532208 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.63% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08225700E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9098 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.57% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.257647497 -78.257647497 0.038782640 0.020068743 0.000000000 1.000000000 2 1 0 -78.263006686 -0.005359189 0.015388938 0.006093020 0.000000000 1.000000000 3 2 0 -78.263535296 -0.000528610 0.000520644 0.000370449 0.000000000 1.000000000 4 3 0 -78.263536930 -0.000001634 0.000205325 0.000117340 0.000000000 1.000000000 5 4 0 -78.263537070 -0.000000141 0.000049265 0.000016894 0.000000000 1.000000000 6 5 0 -78.263537073 -0.000000003 0.000006758 0.000003076 0.000000000 1.000000000 7 6 0 -78.263537073 0.000000000 0.000001541 0.000000459 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2635370729 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 256.97%, TOTAL = 95.69% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.67% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.59% NSERCH= 2 ENERGY= -78.2635371 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0079462 -0.0249540 -0.0309796 2 C 6.0 -0.0072334 0.0811812 0.0898886 3 H 1.0 0.0013905 0.0017003 -0.0023283 4 H 1.0 -0.0012437 0.0007660 -0.0006066 5 H 1.0 0.0008342 0.0016695 0.0018221 6 H 1.0 -0.0111392 -0.0249642 0.0147624 7 H 1.0 0.0052970 -0.0289028 -0.0526213 8 H 1.0 0.0041485 -0.0064961 -0.0199374 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5397941 -0.0070555 2 STRETCH 3 1 1.0880703 0.0000151 3 BEND 3 1 2 112.1315724 -0.0030414 4 STRETCH 4 1 1.0853650 0.0008822 5 BEND 4 1 2 110.5724097 0.0020317 6 TORSION 4 1 2 3 119.2183666 -0.0016541 7 STRETCH 5 1 1.0851804 -0.0005686 8 BEND 5 1 2 110.4353070 -0.0016569 9 TORSION 5 1 2 3 -120.0303883 0.0046388 10 STRETCH 6 2 1.1050191 0.0022761 11 BEND 6 2 1 94.8509007 -0.0244208 12 TORSION 6 2 1 3 -151.5854190 -0.0597012 13 STRETCH 7 2 1.0800248 -0.0063956 14 BEND 7 2 1 119.7623829 0.0131532 15 TORSION 7 2 1 3 119.3877360 0.1055629 16 STRETCH 8 2 1.0823356 0.0019343 17 BEND 8 2 1 119.8842958 0.0052972 18 TORSION 8 2 1 3 -42.7428108 -0.0374704 MAXIMUM GRADIENT = 0.0597012 RMS GRADIENT = 0.0181151 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0429072650 PREDICTED ENERGY CHANGE WAS -0.0465122394 RATIO= 0.922 NR STEP HAS LENGTH = 0.478358 RADIUS OF STEP TAKEN= 0.47836 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01621676 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006524 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.57% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7809503310 -0.0038031560 0.0024148708 C 6.0 0.7765346724 0.0196335955 0.0286484244 H 1.0 -1.2384526470 0.9381121644 0.2829643891 H 1.0 -1.1138700326 -0.2309976518 -0.9964680397 H 1.0 -1.1593815414 -0.7664954299 0.6684683295 H 1.0 1.0168460951 -0.4359039302 -0.9230200272 H 1.0 1.2741761570 -0.6597878817 0.6939125862 H 1.0 1.2732584606 0.9665824697 -0.0957225146 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9439707 1.5578822 2 STRETCH 3 1 2.0486068 1.0840760 3 BEND 3 1 2 1.9872107 113.8587874 4 STRETCH 4 1 2.0354903 1.0771351 5 BEND 4 1 2 1.9047588 109.1346390 6 TORSION 4 1 2 3 2.0855900 119.4955020 7 STRETCH 5 1 2.0427729 1.0809889 8 BEND 5 1 2 1.9286111 110.5012755 9 TORSION 5 1 2 3 -2.1204527 -121.4929917 10 STRETCH 6 2 2.0448695 1.0820984 11 BEND 6 2 1 1.7730522 101.5884107 12 TORSION 6 2 1 3 -2.3134327 -132.5499315 13 STRETCH 7 2 2.0281234 1.0732367 14 BEND 7 2 1 2.0538426 117.6765110 15 TORSION 7 2 1 3 2.0837091 119.3877360 16 STRETCH 8 2 2.0343451 1.0765291 17 BEND 8 2 1 2.0630151 118.2020578 18 TORSION 8 2 1 3 -0.4353137 -24.9416400 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5578822 H 1 1.0840760 2 113.8587874 H 1 1.0771351 2 109.1346390 3 119.4955020 0 H 1 1.0809889 2 110.5012755 3 -121.4929917 0 H 2 1.0820984 1 101.5884107 3 -132.5499315 0 H 2 1.0732367 1 117.6765110 3 119.3877360 0 H 2 1.0765291 1 118.2020578 3 -24.9416400 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5578822 * 1.0840760 * 1.0771351 * 2 C 1.5578822 * 0.0000000 2.2290028 * 2.1650196 * 3 H 1.0840760 * 2.2290028 * 0.0000000 1.7376093 * 4 H 1.0771351 * 2.1650196 * 1.7376093 * 0.0000000 5 H 1.0809889 * 2.1852094 * 1.7494435 * 1.7495263 * 6 H 2.0676588 * 1.0820984 * 2.9032208 * 2.1418059 * 7 H 2.2653984 * 1.0732367 * 3.0059053 2.9570276 * 8 H 2.2739949 * 1.0765291 * 2.5402573 * 2.8184966 * H H H H 1 C 1.0809889 * 2.0676588 * 2.2653984 * 2.2739949 * 2 C 2.1852094 * 1.0820984 * 1.0732367 * 1.0765291 * 3 H 1.7494435 * 2.9032208 * 3.0059053 2.5402573 * 4 H 1.7495263 * 2.1418059 * 2.9570276 * 2.8184966 * 5 H 0.0000000 2.7162645 * 2.4360289 * 3.0830641 6 H 2.7162645 * 0.0000000 1.6525174 * 1.6483739 * 7 H 2.4360289 * 1.6525174 * 0.0000000 1.8079284 * 8 H 3.0830641 1.6483739 * 1.8079284 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08416364E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9084 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 305.45%, TOTAL = 95.69% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.280476115 -78.280476115 0.064888941 0.023406485 0.000000000 1.000000000 2 1 0 -78.287412443 -0.006936328 0.026926970 0.007114309 0.000000000 1.000000000 3 2 0 -78.288110674 -0.000698230 0.001085326 0.000300864 0.000000000 1.000000000 4 3 0 -78.288112155 -0.000001481 0.000419169 0.000089167 0.000000000 1.000000000 5 4 0 -78.288112268 -0.000000113 0.000021951 0.000008845 0.000000000 1.000000000 6 5 0 -78.288112269 -0.000000001 0.000003520 0.000001805 0.000000000 1.000000000 7 6 0 -78.288112269 0.000000000 0.000000979 0.000000394 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2881122687 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.63% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.61% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 243.75%, TOTAL = 95.73% NSERCH= 3 ENERGY= -78.2881123 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0110785 -0.0101901 -0.0184486 2 C 6.0 0.0060106 0.0246929 0.0620605 3 H 1.0 -0.0027800 -0.0027074 -0.0035985 4 H 1.0 0.0032060 0.0021204 0.0059176 5 H 1.0 0.0022026 0.0033664 -0.0020898 6 H 1.0 -0.0063512 0.0052140 0.0066519 7 H 1.0 0.0033921 -0.0083832 -0.0272588 8 H 1.0 0.0053983 -0.0141130 -0.0232344 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5578822 0.0088660 2 STRETCH 3 1 1.0840760 -0.0021104 3 BEND 3 1 2 113.8587874 0.0083648 4 STRETCH 4 1 1.0771351 -0.0069258 5 BEND 4 1 2 109.1346390 -0.0022979 6 TORSION 4 1 2 3 119.4955020 -0.0014272 7 STRETCH 5 1 1.0809889 -0.0044339 8 BEND 5 1 2 110.5012755 -0.0014494 9 TORSION 5 1 2 3 -121.4929917 0.0011927 10 STRETCH 6 2 1.0820984 -0.0094555 11 BEND 6 2 1 101.5884107 -0.0088917 12 TORSION 6 2 1 3 -132.5499315 0.0037238 13 STRETCH 7 2 1.0732367 -0.0100169 14 BEND 7 2 1 117.6765110 0.0170816 15 TORSION 7 2 1 3 119.3877360 0.0459159 16 STRETCH 8 2 1.0765291 -0.0072392 17 BEND 8 2 1 118.2020578 0.0189621 18 TORSION 8 2 1 3 -24.9416400 -0.0449595 MAXIMUM GRADIENT = 0.0449595 RMS GRADIENT = 0.0134149 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0245751958 PREDICTED ENERGY CHANGE WAS -0.0177708078 RATIO= 1.383 NR STEP HAS LENGTH = 0.661028 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.02022425 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00033595 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000023 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.71% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7750485364 -0.0020725073 0.0090422127 C 6.0 0.7771517685 0.0048087163 -0.0018509514 H 1.0 -1.1865689049 0.9812352072 0.1958463718 H 1.0 -1.1360205995 -0.3427099909 -0.9528619233 H 1.0 -1.1548188213 -0.6954886912 0.7496076148 H 1.0 1.0617556716 -0.3277802300 -0.9999563173 H 1.0 1.1967914969 -0.6391873994 0.7659140760 H 1.0 1.1938183326 0.9913516085 0.1558251289 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9333345 1.5522538 2 STRETCH 3 1 2.0450459 1.0821917 3 BEND 3 1 2 1.9578222 112.1749502 4 STRETCH 4 1 2.0454435 1.0824021 5 BEND 4 1 2 1.9056584 109.1861807 6 TORSION 4 1 2 3 2.0934372 119.9451144 7 STRETCH 5 1 2.0470964 1.0832768 8 BEND 5 1 2 1.9371340 110.9896042 9 TORSION 5 1 2 3 -2.1393397 -122.5751381 10 STRETCH 6 2 2.0595666 1.0898757 11 BEND 6 2 1 1.8402441 105.4382224 12 TORSION 6 2 1 3 -2.0787814 -119.1054013 13 STRETCH 7 2 2.0530217 1.0864123 14 BEND 7 2 1 1.9591460 112.2507974 15 TORSION 7 2 1 3 2.0837091 119.3877360 16 STRETCH 8 2 2.0455704 1.0824692 17 BEND 8 2 1 1.9691778 112.8255754 18 TORSION 8 2 1 3 -0.0228938 -1.3117193 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5522538 H 1 1.0821917 2 112.1749502 H 1 1.0824021 2 109.1861807 3 119.9451144 0 H 1 1.0832768 2 110.9896042 3 -122.5751381 0 H 2 1.0898757 1 105.4382224 3 -119.1054013 0 H 2 1.0864123 1 112.2507974 3 119.3877360 0 H 2 1.0824692 1 112.8255754 3 -1.3117193 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5522538 * 1.0821917 * 1.0824021 * 2 C 1.5522538 * 0.0000000 2.2019745 * 2.1645830 * 3 H 1.0821917 * 2.2019745 * 0.0000000 1.7535441 * 4 H 1.0824021 * 2.1645830 * 1.7535441 * 0.0000000 5 H 1.0832768 * 2.1880623 * 1.7660868 * 1.7387377 * 6 H 2.1208520 * 1.0898757 * 2.8632899 * 2.1983315 * 7 H 2.2061105 * 1.0864123 * 2.9378825 * 2.9127482 * 8 H 2.2101750 * 1.0824692 * 2.3807451 * 2.9046612 * H H H H 1 C 1.0832768 * 2.1208520 * 2.2061105 * 2.2101750 * 2 C 2.1880623 * 1.0898757 * 1.0864123 * 1.0824692 * 3 H 1.7660868 * 2.8632899 * 2.9378825 * 2.3807451 * 4 H 1.7387377 * 2.1983315 * 2.9127482 * 2.9046612 * 5 H 0.0000000 2.8476984 * 2.3523407 * 2.9519662 * 6 H 2.8476984 * 0.0000000 1.7981956 * 1.7588008 * 7 H 2.3523407 * 1.7981956 * 0.0000000 1.7409408 * 8 H 2.9519662 * 1.7588008 * 1.7409408 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.70% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07994822E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9086 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.64% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.291618058 -78.291618058 0.066009640 0.025505244 0.000000000 1.000000000 2 1 0 -78.298898509 -0.007280451 0.028318356 0.008432633 0.000000000 1.000000000 3 2 0 -78.299680064 -0.000781555 0.001135231 0.000516473 0.000000000 1.000000000 4 3 0 -78.299682163 -0.000002099 0.000431466 0.000094513 0.000000000 1.000000000 5 4 0 -78.299682298 -0.000000135 0.000018196 0.000007990 0.000000000 1.000000000 6 5 0 -78.299682299 -0.000000001 0.000004832 0.000002299 0.000000000 1.000000000 7 6 0 -78.299682299 0.000000000 0.000000826 0.000000305 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2996822992 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 613.96%, TOTAL = 95.74% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.67% NSERCH= 4 ENERGY= -78.2996823 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0058506 0.0034842 -0.0030264 2 C 6.0 0.0088850 0.0003472 0.0102432 3 H 1.0 0.0013416 -0.0018162 -0.0023032 4 H 1.0 0.0030787 -0.0015072 0.0021742 5 H 1.0 0.0018114 -0.0018008 -0.0037055 6 H 1.0 -0.0124084 0.0018153 -0.0092099 7 H 1.0 0.0008633 0.0038224 0.0050454 8 H 1.0 0.0022790 -0.0043449 0.0007822 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5522538 -0.0004220 2 STRETCH 3 1 1.0821917 -0.0025580 3 BEND 3 1 2 112.1749502 -0.0008485 4 STRETCH 4 1 1.0824021 -0.0024845 5 BEND 4 1 2 109.1861807 -0.0048516 6 TORSION 4 1 2 3 119.9451144 0.0041785 7 STRETCH 5 1 1.0832768 -0.0020155 8 BEND 5 1 2 110.9896042 -0.0024280 9 TORSION 5 1 2 3 -122.5751381 -0.0073491 10 STRETCH 6 2 1.0898757 0.0046402 11 BEND 6 2 1 105.4382224 -0.0289956 12 TORSION 6 2 1 3 -119.1054013 0.0093856 13 STRETCH 7 2 1.0864123 0.0016333 14 BEND 7 2 1 112.2507974 0.0005021 15 TORSION 7 2 1 3 119.3877360 -0.0117264 16 STRETCH 8 2 1.0824692 -0.0029686 17 BEND 8 2 1 112.8255754 0.0075588 18 TORSION 8 2 1 3 -1.3117193 0.0028069 MAXIMUM GRADIENT = 0.0289956 RMS GRADIENT = 0.0079781 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0115700304 PREDICTED ENERGY CHANGE WAS -0.0140534958 RATIO= 0.823 GDIIS STEP HAS LENGTH = 0.101040 RADIUS OF STEP TAKEN= 0.10104 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00164727 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000010 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.65% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7751391960 -0.0042027389 0.0098674003 C 6.0 0.7748197836 0.0021393233 -0.0070643301 H 1.0 -1.1832902356 0.9827357127 0.1961294310 H 1.0 -1.1669028054 -0.3290756089 -0.9490866430 H 1.0 -1.1641001346 -0.6714294161 0.7715999477 H 1.0 1.1427565330 -0.3162659502 -0.9797499316 H 1.0 1.2020165696 -0.6375812865 0.7579822662 H 1.0 1.1733232623 0.9961853629 0.1697493219 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9291973 1.5500644 2 STRETCH 3 1 2.0487005 1.0841256 3 BEND 3 1 2 1.9547680 111.9999554 4 STRETCH 4 1 2.0515621 1.0856399 5 BEND 4 1 2 1.9309423 110.6348449 6 TORSION 4 1 2 3 2.0765049 118.9749672 7 STRETCH 5 1 2.0499117 1.0847666 8 BEND 5 1 2 1.9484377 111.6372595 9 TORSION 5 1 2 3 -2.1098882 -120.8876873 10 STRETCH 6 2 2.0552686 1.0876013 11 BEND 6 2 1 1.9250062 110.2947299 12 TORSION 6 2 1 3 -2.0716887 -118.6990210 13 STRETCH 7 2 2.0501881 1.0849128 14 BEND 7 2 1 1.9645086 112.5580530 15 TORSION 7 2 1 3 2.0837091 119.3877360 16 STRETCH 8 2 2.0511979 1.0854472 17 BEND 8 2 1 1.9488106 111.6586205 18 TORSION 8 2 1 3 -0.0013030 -0.0746549 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5500644 H 1 1.0841256 2 111.9999554 H 1 1.0856399 2 110.6348449 3 118.9749672 0 H 1 1.0847666 2 111.6372595 3 -120.8876873 0 H 2 1.0876013 1 110.2947299 3 -118.6990210 0 H 2 1.0849128 1 112.5580530 3 119.3877360 0 H 2 1.0854472 1 111.6586205 3 -0.0746549 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5500644 * 1.0841256 * 1.0856399 * 2 C 1.5500644 * 0.0000000 2.1993299 * 2.1834367 * 3 H 1.0841256 * 2.1993299 * 0.0000000 1.7414469 * 4 H 1.0856399 * 2.1834367 * 1.7414469 * 0.0000000 5 H 1.0847666 * 2.1953185 * 1.7515127 * 1.7544162 * 6 H 2.1806077 * 1.0876013 * 2.9121455 * 2.3098984 * 7 H 2.2068052 * 1.0849128 * 2.9378214 * 2.9361606 * 8 H 2.1960976 * 1.0854472 * 2.3567995 * 2.9128626 * H H H H 1 C 1.0847666 * 2.1806077 * 2.2068052 * 2.1960976 * 2 C 2.1953185 * 1.0876013 * 1.0849128 * 1.0854472 * 3 H 1.7515127 * 2.9121455 * 2.9378214 * 2.3567995 * 4 H 1.7544162 * 2.3098984 * 2.9361606 * 2.9128626 * 5 H 0.0000000 2.9180396 * 2.3663980 * 2.9337197 * 6 H 2.9180396 * 0.0000000 1.7681823 * 1.7449388 * 7 H 2.3663980 * 1.7681823 * 0.0000000 1.7366735 * 8 H 2.9337197 * 1.7449388 * 1.7366735 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.64% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07658657E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 211.66%, TOTAL = 95.75% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.300861732 -78.300861732 0.015277621 0.006318262 0.000000000 1.000000000 2 1 0 -78.301246227 -0.000384494 0.007102735 0.002173010 0.000000000 1.000000000 3 2 0 -78.301290132 -0.000043905 0.000172273 0.000103217 0.000000000 1.000000000 4 3 0 -78.301290258 -0.000000126 0.000062858 0.000024632 0.000000000 1.000000000 5 4 0 -78.301290266 -0.000000008 0.000006284 0.000002404 0.000000000 1.000000000 6 5 0 -78.301290266 0.000000000 0.000000993 0.000000320 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3012902662 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.68% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.66% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 247.28%, TOTAL = 95.78% NSERCH= 5 ENERGY= -78.3012903 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0003929 0.0008827 0.0016249 2 C 6.0 -0.0012429 -0.0054446 0.0030968 3 H 1.0 -0.0018248 -0.0019650 -0.0019463 4 H 1.0 -0.0002335 0.0015881 -0.0004644 5 H 1.0 -0.0004948 0.0006992 -0.0005301 6 H 1.0 -0.0008431 0.0022256 -0.0033391 7 H 1.0 0.0025225 0.0038845 0.0012632 8 H 1.0 0.0025096 -0.0018706 0.0002950 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5500644 0.0029265 2 STRETCH 3 1 1.0841256 -0.0014362 3 BEND 3 1 2 111.9999554 0.0051914 4 STRETCH 4 1 1.0856399 0.0000192 5 BEND 4 1 2 110.6348449 0.0004716 6 TORSION 4 1 2 3 118.9749672 -0.0031775 7 STRETCH 5 1 1.0847666 -0.0006249 8 BEND 5 1 2 111.6372595 0.0015802 9 TORSION 5 1 2 3 -120.8876873 0.0003301 10 STRETCH 6 2 1.0876013 0.0020494 11 BEND 6 2 1 110.2947299 -0.0033052 12 TORSION 6 2 1 3 -118.6990210 0.0061041 13 STRETCH 7 2 1.0849128 -0.0004065 14 BEND 7 2 1 112.5580530 0.0059505 15 TORSION 7 2 1 3 119.3877360 -0.0071994 16 STRETCH 8 2 1.0854472 -0.0007437 17 BEND 8 2 1 111.6586205 0.0061200 18 TORSION 8 2 1 3 -0.0746549 0.0012485 MAXIMUM GRADIENT = 0.0061200 RMS GRADIENT = 0.0031484 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0016079670 PREDICTED ENERGY CHANGE WAS -0.0014931444 RATIO= 1.077 GDIIS STEP HAS LENGTH = 0.052940 RADIUS OF STEP TAKEN= 0.05294 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00025668 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.76% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727429794 -0.0047741180 0.0096234081 C 6.0 0.7723045526 0.0028809752 -0.0078381099 H 1.0 -1.1573754588 0.9919170503 0.2070691636 H 1.0 -1.1678786996 -0.3302223976 -0.9474263584 H 1.0 -1.1551421656 -0.6770052323 0.7710824764 H 1.0 1.1559926759 -0.3215236434 -0.9685847283 H 1.0 1.1813277083 -0.6484789841 0.7571228351 H 1.0 1.1482962129 1.0078546119 0.1594794404 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9199390 1.5451652 2 STRETCH 3 1 2.0530466 1.0864254 3 BEND 3 1 2 1.9299870 110.5801093 4 STRETCH 4 1 2.0510216 1.0853539 5 BEND 4 1 2 1.9343037 110.8274405 6 TORSION 4 1 2 3 2.0864055 119.5422319 7 STRETCH 5 1 2.0509786 1.0853312 8 BEND 5 1 2 1.9426085 111.3032657 9 TORSION 5 1 2 3 -2.1044552 -120.5763998 10 STRETCH 6 2 2.0488405 1.0841997 11 BEND 6 2 1 1.9416330 111.2473736 12 TORSION 6 2 1 3 -2.0906568 -119.7858111 13 STRETCH 7 2 2.0499261 1.0847742 14 BEND 7 2 1 1.9455956 111.4744193 15 TORSION 7 2 1 3 2.0837091 119.3877360 16 STRETCH 8 2 2.0521912 1.0859728 17 BEND 8 2 1 1.9273459 110.4287855 18 TORSION 8 2 1 3 -0.0216154 -1.2384721 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5451652 H 1 1.0864254 2 110.5801093 H 1 1.0853539 2 110.8274405 3 119.5422319 0 H 1 1.0853312 2 111.3032657 3 -120.5763998 0 H 2 1.0841997 1 111.2473736 3 -119.7858111 0 H 2 1.0847742 1 111.4744193 3 119.3877360 0 H 2 1.0859728 1 110.4287855 3 -1.2384721 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5451652 * 1.0864254 * 1.0853539 * 2 C 1.5451652 * 0.0000000 2.1790003 * 2.1813058 * 3 H 1.0864254 * 2.1790003 * 0.0000000 1.7552843 * 4 H 1.0853539 * 2.1813058 * 1.7552843 * 0.0000000 5 H 1.0853312 * 2.1872388 * 1.7616519 * 1.7531951 * 6 H 2.1856904 * 1.0841997 * 2.9084292 * 2.3239840 * 7 H 2.1889503 * 1.0847742 * 2.9091220 * 2.9198538 * 8 H 2.1767557 * 1.0859728 * 2.3062178 * 2.8948846 * H H H H 1 C 1.0853312 * 2.1856904 * 2.1889503 * 2.1767557 * 2 C 2.1872388 * 1.0841997 * 1.0847742 * 1.0859728 * 3 H 1.7616519 * 2.9084292 * 2.9091220 * 2.3062178 * 4 H 1.7531951 * 2.3239840 * 2.9198538 * 2.8948846 * 5 H 0.0000000 2.9144731 * 2.3366857 * 2.9186708 * 6 H 2.9144731 * 0.0000000 1.7565900 * 1.7435121 * 7 H 2.3366857 * 1.7565900 * 0.0000000 1.7611671 * 8 H 2.9186708 * 1.7435121 * 1.7611671 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.74% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07998653E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.67% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301432974 -78.301432974 0.004316817 0.002641082 0.000000000 1.000000000 2 1 0 -78.301496378 -0.000063403 0.002254669 0.000919382 0.000000000 1.000000000 3 2 0 -78.301503985 -0.000007607 0.000101403 0.000041560 0.000000000 1.000000000 4 3 0 -78.301504004 -0.000000019 0.000019806 0.000010103 0.000000000 1.000000000 5 4 0 -78.301504005 -0.000000001 0.000001616 0.000001649 0.000000000 1.000000000 6 5 0 -78.301504005 0.000000000 0.000000350 0.000000168 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3015040051 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% NSERCH= 6 ENERGY= -78.3015040 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0007179 -0.0001537 0.0015558 2 C 6.0 -0.0013058 -0.0038008 0.0014024 3 H 1.0 0.0011558 0.0017907 -0.0006199 4 H 1.0 0.0007929 -0.0001864 -0.0001040 5 H 1.0 0.0003555 -0.0008232 -0.0004617 6 H 1.0 -0.0000470 0.0022909 0.0005978 7 H 1.0 -0.0005803 -0.0003178 -0.0003172 8 H 1.0 -0.0010890 0.0012003 -0.0020532 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5451652 -0.0030208 2 STRETCH 3 1 1.0864254 0.0011209 3 BEND 3 1 2 110.5801093 -0.0034335 4 STRETCH 4 1 1.0853539 -0.0001410 5 BEND 4 1 2 110.8274405 -0.0016302 6 TORSION 4 1 2 3 119.5422319 0.0002877 7 STRETCH 5 1 1.0853312 0.0000607 8 BEND 5 1 2 111.3032657 -0.0008335 9 TORSION 5 1 2 3 -120.5763998 -0.0017601 10 STRETCH 6 2 1.0841997 -0.0012318 11 BEND 6 2 1 111.2473736 0.0008880 12 TORSION 6 2 1 3 -119.7858111 0.0037724 13 STRETCH 7 2 1.0847742 -0.0002517 14 BEND 7 2 1 111.4744193 -0.0010709 15 TORSION 7 2 1 3 119.3877360 0.0008576 16 STRETCH 8 2 1.0859728 0.0004174 17 BEND 8 2 1 110.4287855 -0.0026398 18 TORSION 8 2 1 3 -1.2384721 -0.0043059 MAXIMUM GRADIENT = 0.0043059 RMS GRADIENT = 0.0020022 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002137389 PREDICTED ENERGY CHANGE WAS -0.0003268825 RATIO= 0.654 GDIIS STEP HAS LENGTH = 0.018431 RADIUS OF STEP TAKEN= 0.01843 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00003615 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000020 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7738261414 -0.0048041299 0.0092683311 C 6.0 0.7740533453 0.0039067814 -0.0083600625 H 1.0 -1.1669928594 0.9872670508 0.2068577019 H 1.0 -1.1736440964 -0.3305644834 -0.9455962363 H 1.0 -1.1574587317 -0.6741760708 0.7724730800 H 1.0 1.1562989642 -0.3273715550 -0.9689126167 H 1.0 1.1828107564 -0.6486288533 0.7569839089 H 1.0 1.1562806890 1.0041585642 0.1673796325 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9253043 1.5480044 2 STRETCH 3 1 2.0508769 1.0852773 3 BEND 3 1 2 1.9381782 111.0494288 4 STRETCH 4 1 2.0508018 1.0852376 5 BEND 4 1 2 1.9391230 111.1035614 6 TORSION 4 1 2 3 2.0879122 119.6285583 7 STRETCH 5 1 2.0507789 1.0852254 8 BEND 5 1 2 1.9443819 111.4048763 9 TORSION 5 1 2 3 -2.1001994 -120.3325637 10 STRETCH 6 2 2.0514788 1.0855958 11 BEND 6 2 1 1.9395330 111.1270541 12 TORSION 6 2 1 3 -2.0982096 -120.2185553 13 STRETCH 7 2 2.0515819 1.0856504 14 BEND 7 2 1 1.9445028 111.4118060 15 TORSION 7 2 1 3 2.0837091 119.3877360 16 STRETCH 8 2 2.0505800 1.0851202 17 BEND 8 2 1 1.9343080 110.8276839 18 TORSION 8 2 1 3 -0.0133180 -0.7630624 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5480044 H 1 1.0852773 2 111.0494288 H 1 1.0852376 2 111.1035614 3 119.6285583 0 H 1 1.0852254 2 111.4048763 3 -120.3325637 0 H 2 1.0855958 1 111.1270541 3 -120.2185553 0 H 2 1.0856504 1 111.4118060 3 119.3877360 0 H 2 1.0851202 1 110.8276839 3 -0.7630624 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5480044 * 1.0852773 * 1.0852376 * 2 C 1.5480044 * 0.0000000 2.1865444 * 2.1871918 * 3 H 1.0852773 * 2.1865444 * 0.0000000 1.7506782 * 4 H 1.0852376 * 2.1871918 * 1.7506782 * 0.0000000 5 H 1.0852254 * 2.1909440 * 1.7551082 * 1.7521681 * 6 H 2.1877547 * 1.0855958 * 2.9169154 * 2.3300619 * 7 H 2.1913505 * 1.0856504 * 2.9155396 * 2.9245211 * 8 H 2.1836477 * 1.0851202 * 2.3236703 * 2.9066734 * H H H H 1 C 1.0852254 * 2.1877547 * 2.1913505 * 2.1836477 * 2 C 2.1909440 * 1.0855958 * 1.0856504 * 1.0851202 * 3 H 1.7551082 * 2.9169154 * 2.9155396 * 2.3236703 * 4 H 1.7521681 * 2.3300619 * 2.9245211 * 2.9066734 * 5 H 0.0000000 2.9165343 * 2.3404602 * 2.9217008 * 6 H 2.9165343 * 0.0000000 1.7557414 * 1.7504664 * 7 H 2.3404602 * 1.7557414 * 0.0000000 1.7550052 * 8 H 2.9217008 * 1.7504664 * 1.7550052 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 460.23%, TOTAL = 95.57% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07832073E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301584255 -78.301584255 0.001418075 0.000704310 0.000000000 1.000000000 2 1 0 -78.301591322 -0.000007067 0.000678041 0.000250360 0.000000000 1.000000000 3 2 0 -78.301592030 -0.000000708 0.000039673 0.000020676 0.000000000 1.000000000 4 3 0 -78.301592034 -0.000000004 0.000013898 0.000004649 0.000000000 1.000000000 5 4 0 -78.301592034 0.000000000 0.000000733 0.000000839 0.000000000 1.000000000 6 5 0 -78.301592034 0.000000000 0.000000145 0.000000078 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3015920345 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 199.99%, TOTAL = 95.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% NSERCH= 7 ENERGY= -78.3015920 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0002682 0.0000942 0.0009189 2 C 6.0 0.0001313 -0.0008309 0.0006682 3 H 1.0 0.0000887 0.0000207 -0.0006700 4 H 1.0 -0.0000909 0.0002927 0.0002562 5 H 1.0 -0.0002940 -0.0000576 -0.0004249 6 H 1.0 0.0001143 0.0006701 -0.0003180 7 H 1.0 0.0003164 -0.0001076 0.0001598 8 H 1.0 -0.0005340 -0.0000815 -0.0005902 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5480044 0.0000270 2 STRETCH 3 1 1.0852773 -0.0001352 3 BEND 3 1 2 111.0494288 -0.0001052 4 STRETCH 4 1 1.0852376 -0.0002798 5 BEND 4 1 2 111.1035614 0.0004241 6 TORSION 4 1 2 3 119.6285583 -0.0003757 7 STRETCH 5 1 1.0852254 -0.0001594 8 BEND 5 1 2 111.4048763 0.0007657 9 TORSION 5 1 2 3 -120.3325637 -0.0006202 10 STRETCH 6 2 1.0855958 0.0001171 11 BEND 6 2 1 111.1270541 0.0001748 12 TORSION 6 2 1 3 -120.2185553 0.0014090 13 STRETCH 7 2 1.0856504 0.0002964 14 BEND 7 2 1 111.4118060 0.0004534 15 TORSION 7 2 1 3 119.3877360 -0.0000430 16 STRETCH 8 2 1.0851202 -0.0003588 17 BEND 8 2 1 110.8276839 -0.0008778 18 TORSION 8 2 1 3 -0.7630624 -0.0010978 MAXIMUM GRADIENT = 0.0014090 RMS GRADIENT = 0.0005702 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000880294 PREDICTED ENERGY CHANGE WAS -0.0000748835 RATIO= 1.176 GDIIS STEP HAS LENGTH = 0.011918 RADIUS OF STEP TAKEN= 0.01192 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001487 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000003 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1405.06%, TOTAL = 95.63% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7741946599 -0.0048992826 0.0090006854 C 6.0 0.7739290103 0.0046708136 -0.0087172219 H 1.0 -1.1688905743 0.9864354488 0.2082061091 H 1.0 -1.1726425345 -0.3319723425 -0.9465051518 H 1.0 -1.1532391677 -0.6738227113 0.7752723018 H 1.0 1.1563396417 -0.3305989698 -0.9678091865 H 1.0 1.1794166800 -0.6496507285 0.7564388636 H 1.0 1.1621789989 1.0023297216 0.1710219818 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9257772 1.5482546 2 STRETCH 3 1 2.0512124 1.0854548 3 BEND 3 1 2 1.9391144 111.1030700 4 STRETCH 4 1 2.0516621 1.0856928 5 BEND 4 1 2 1.9377336 111.0239561 6 TORSION 4 1 2 3 2.0903655 119.7691211 7 STRETCH 5 1 2.0512936 1.0854978 8 BEND 5 1 2 1.9401872 111.1645401 9 TORSION 5 1 2 3 -2.0960800 -120.0965358 10 STRETCH 6 2 2.0514638 1.0855879 11 BEND 6 2 1 1.9395282 111.1267821 12 TORSION 6 2 1 3 -2.1042416 -120.5641652 13 STRETCH 7 2 2.0510457 1.0853667 14 BEND 7 2 1 1.9409616 111.2089085 15 TORSION 7 2 1 3 2.0837091 119.3877360 16 STRETCH 8 2 2.0513476 1.0855264 17 BEND 8 2 1 1.9405828 111.1872050 18 TORSION 8 2 1 3 -0.0104672 -0.5997241 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5482546 H 1 1.0854548 2 111.1030700 H 1 1.0856928 2 111.0239561 3 119.7691211 0 H 1 1.0854978 2 111.1645401 3 -120.0965358 0 H 2 1.0855879 1 111.1267821 3 -120.5641652 0 H 2 1.0853667 1 111.2089085 3 119.3877360 0 H 2 1.0855264 1 111.1872050 3 -0.5997241 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5482546 * 1.0854548 * 1.0856928 * 2 C 1.5482546 * 0.0000000 2.1875707 * 2.1867592 * 3 H 1.0854548 * 2.1875707 * 0.0000000 1.7525899 * 4 H 1.0856928 * 2.1867592 * 1.7525899 * 0.0000000 5 H 1.0854978 * 2.1883716 * 1.7544988 * 1.7554930 * 6 H 2.1879672 * 1.0855879 * 2.9196382 * 2.3290800 * 7 H 2.1888274 * 1.0853667 * 2.9140837 * 2.9211505 * 8 H 2.1886763 * 1.0855264 * 2.3314203 * 2.9121505 * H H H H 1 C 1.0854978 * 2.1879672 * 2.1888274 * 2.1886763 * 2 C 2.1883716 * 1.0855879 * 1.0853667 * 1.0855264 * 3 H 1.7544988 * 2.9196382 * 2.9140837 * 2.3314203 * 4 H 1.7554930 * 2.3290800 * 2.9211505 * 2.9121505 * 5 H 0.0000000 2.9138102 * 2.3328571 * 2.9216034 * 6 H 2.9138102 * 0.0000000 1.7536698 * 1.7531884 * 7 H 2.3328571 * 1.7536698 * 0.0000000 1.7527263 * 8 H 2.9216034 * 1.7531884 * 1.7527263 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.62% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07805553E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301599288 -78.301599288 0.001374514 0.000777435 0.000000000 1.000000000 2 1 0 -78.301604048 -0.000004760 0.000661024 0.000268836 0.000000000 1.000000000 3 2 0 -78.301604595 -0.000000548 0.000027272 0.000015835 0.000000000 1.000000000 4 3 0 -78.301604597 -0.000000002 0.000010963 0.000003553 0.000000000 1.000000000 5 4 0 -78.301604597 0.000000000 0.000000640 0.000000315 0.000000000 1.000000000 6 5 0 -78.301604597 0.000000000 0.000000076 0.000000046 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016045971 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 241.33%, TOTAL = 95.57% NSERCH= 8 ENERGY= -78.3016046 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0003594 -0.0003370 0.0005677 2 C 6.0 -0.0002678 -0.0001561 0.0000726 3 H 1.0 0.0000215 0.0000618 -0.0003158 4 H 1.0 0.0001152 0.0002284 -0.0003865 5 H 1.0 0.0000805 0.0000093 0.0002108 6 H 1.0 0.0000738 0.0000818 -0.0001508 7 H 1.0 0.0001364 0.0001465 -0.0000629 8 H 1.0 0.0001997 -0.0000346 0.0000649 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5482546 0.0001432 2 STRETCH 3 1 1.0854548 -0.0000094 3 BEND 3 1 2 111.1030700 -0.0000487 4 STRETCH 4 1 1.0856928 0.0002291 5 BEND 4 1 2 111.0239561 -0.0004467 6 TORSION 4 1 2 3 119.7691211 -0.0006494 7 STRETCH 5 1 1.0854978 0.0001150 8 BEND 5 1 2 111.1645401 -0.0002632 9 TORSION 5 1 2 3 -120.0965358 0.0002794 10 STRETCH 6 2 1.0855879 0.0001339 11 BEND 6 2 1 111.1267821 0.0000610 12 TORSION 6 2 1 3 -120.5641652 0.0002423 13 STRETCH 7 2 1.0853667 -0.0000816 14 BEND 7 2 1 111.2089085 0.0003686 15 TORSION 7 2 1 3 119.3877360 -0.0001357 16 STRETCH 8 2 1.0855264 0.0000504 17 BEND 8 2 1 111.1872050 0.0003972 18 TORSION 8 2 1 3 -0.5997241 0.0001387 MAXIMUM GRADIENT = 0.0006494 RMS GRADIENT = 0.0002645 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000125626 PREDICTED ENERGY CHANGE WAS -0.0000140099 RATIO= 0.897 GDIIS STEP HAS LENGTH = 0.004054 RADIUS OF STEP TAKEN= 0.00405 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000139 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739885915 -0.0048062796 0.0088996217 C 6.0 0.7740027940 0.0048433635 -0.0087371202 H 1.0 -1.1691059759 0.9862375321 0.2089616787 H 1.0 -1.1739312245 -0.3330443913 -0.9453126927 H 1.0 -1.1533807182 -0.6742503277 0.7743766619 H 1.0 1.1563390229 -0.3314404553 -0.9672708063 H 1.0 1.1779706380 -0.6505474483 0.7563250345 H 1.0 1.1619391512 1.0026036160 0.1709853156 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9255265 1.5481219 2 STRETCH 3 1 2.0512978 1.0855001 3 BEND 3 1 2 1.9394651 111.1231628 4 STRETCH 4 1 2.0512152 1.0854564 5 BEND 4 1 2 1.9393801 111.1182939 6 TORSION 4 1 2 3 2.0927338 119.9048139 7 STRETCH 5 1 2.0510701 1.0853796 8 BEND 5 1 2 1.9405626 111.1860451 9 TORSION 5 1 2 3 -2.0960610 -120.0954465 10 STRETCH 6 2 2.0510752 1.0853822 11 BEND 6 2 1 1.9394496 111.1222777 12 TORSION 6 2 1 3 -2.1062771 -120.6807900 13 STRETCH 7 2 2.0510688 1.0853788 14 BEND 7 2 1 1.9394557 111.1226275 15 TORSION 7 2 1 3 2.0837091 119.3877360 16 STRETCH 8 2 2.0513065 1.0855046 17 BEND 8 2 1 1.9403420 111.1734057 18 TORSION 8 2 1 3 -0.0114173 -0.6541635 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5481219 H 1 1.0855001 2 111.1231628 H 1 1.0854564 2 111.1182939 3 119.9048139 0 H 1 1.0853796 2 111.1860451 3 -120.0954465 0 H 2 1.0853822 1 111.1222777 3 -120.6807900 0 H 2 1.0853788 1 111.1226275 3 119.3877360 0 H 2 1.0855046 1 111.1734057 3 -0.6541635 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5481219 * 1.0855001 * 1.0854564 * 2 C 1.5481219 * 0.0000000 2.1877383 * 2.1876446 * 3 H 1.0855001 * 2.1877383 * 0.0000000 1.7529625 * 4 H 1.0854564 * 2.1876446 * 1.7529625 * 0.0000000 5 H 1.0853796 * 2.1884338 * 1.7541839 * 1.7533326 * 6 H 2.1876387 * 1.0853822 * 2.9201871 * 2.3303743 * 7 H 2.1876406 * 1.0853788 * 2.9133212 * 2.9202434 * 8 H 2.1883699 * 1.0855046 * 2.3314119 * 2.9131370 * H H H H 1 C 1.0853796 * 2.1876387 * 2.1876406 * 2.1883699 * 2 C 2.1884338 * 1.0853822 * 1.0853788 * 1.0855046 * 3 H 1.7541839 * 2.9201871 * 2.9133212 * 2.3314119 * 4 H 1.7533326 * 2.3303743 * 2.9202434 * 2.9131370 * 5 H 0.0000000 2.9130156 * 2.3315417 * 2.9217506 * 6 H 2.9130156 * 0.0000000 1.7530202 * 1.7536624 * 7 H 2.3315417 * 1.7530202 * 0.0000000 1.7537925 * 8 H 2.9217506 * 1.7536624 * 1.7537925 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07820196E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301606168 -78.301606168 0.000316957 0.000149889 0.000000000 1.000000000 2 1 0 -78.301606424 -0.000000256 0.000139833 0.000052678 0.000000000 1.000000000 3 2 0 -78.301606448 -0.000000024 0.000007503 0.000004164 0.000000000 1.000000000 4 3 0 -78.301606449 0.000000000 0.000002715 0.000001039 0.000000000 1.000000000 5 4 0 -78.301606449 0.000000000 0.000000169 0.000000084 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016064485 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 393.57%, TOTAL = 95.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.62% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% NSERCH= 9 ENERGY= -78.3016064 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000200 -0.0002427 0.0003367 2 C 6.0 0.0000325 0.0001635 -0.0000297 3 H 1.0 0.0000030 0.0000967 -0.0002002 4 H 1.0 -0.0000330 0.0000235 0.0000145 5 H 1.0 -0.0000524 -0.0000135 -0.0000859 6 H 1.0 -0.0000124 -0.0000084 0.0000667 7 H 1.0 -0.0000366 -0.0000669 -0.0001332 8 H 1.0 0.0000789 0.0000478 0.0000311 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5481219 0.0000640 2 STRETCH 3 1 1.0855001 0.0000503 3 BEND 3 1 2 111.1231628 -0.0000528 4 STRETCH 4 1 1.0854564 -0.0000077 5 BEND 4 1 2 111.1182939 0.0000787 6 TORSION 4 1 2 3 119.9048139 -0.0000343 7 STRETCH 5 1 1.0853796 -0.0000339 8 BEND 5 1 2 111.1860451 0.0001403 9 TORSION 5 1 2 3 -120.0954465 -0.0001280 10 STRETCH 6 2 1.0853822 -0.0000607 11 BEND 6 2 1 111.1222777 0.0000191 12 TORSION 6 2 1 3 -120.6807900 -0.0000576 13 STRETCH 7 2 1.0853788 -0.0000671 14 BEND 7 2 1 111.1226275 -0.0000248 15 TORSION 7 2 1 3 119.3877360 0.0002630 16 STRETCH 8 2 1.0855046 0.0000773 17 BEND 8 2 1 111.1734057 0.0001121 18 TORSION 8 2 1 3 -0.6541635 0.0000437 MAXIMUM GRADIENT = 0.0001403 RMS GRADIENT = 0.0000695 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000018514 PREDICTED ENERGY CHANGE WAS -0.0000021095 RATIO= 0.878 GDIIS STEP HAS LENGTH = 0.000890 RADIUS OF STEP TAKEN= 0.00089 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739503236 -0.0047576036 0.0088676366 C 6.0 0.7739717301 0.0048036359 -0.0087199614 H 1.0 -1.1692481701 0.9861274205 0.2090069800 H 1.0 -1.1737361640 -0.3330845740 -0.9453706818 H 1.0 -1.1529933877 -0.6741046795 0.7746488328 H 1.0 1.1562897393 -0.3313791393 -0.9673637594 H 1.0 1.1779685846 -0.6507346644 0.7563152873 H 1.0 1.1614645144 1.0026276160 0.1710050673 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9253934 1.5480515 2 STRETCH 3 1 2.0511750 1.0854351 3 BEND 3 1 2 1.9397180 111.1376547 4 STRETCH 4 1 2.0512001 1.0854483 5 BEND 4 1 2 1.9392396 111.1102473 6 TORSION 4 1 2 3 2.0929538 119.9174204 7 STRETCH 5 1 2.0511321 1.0854124 8 BEND 5 1 2 1.9401479 111.1622862 9 TORSION 5 1 2 3 -2.0956794 -120.0735845 10 STRETCH 6 2 2.0511877 1.0854418 11 BEND 6 2 1 1.9394019 111.1195418 12 TORSION 6 2 1 3 -2.1062409 -120.6787136 13 STRETCH 7 2 2.0512216 1.0854597 14 BEND 7 2 1 1.9395156 111.1260605 15 TORSION 7 2 1 3 2.0837091 119.3877360 16 STRETCH 8 2 2.0511186 1.0854052 17 BEND 8 2 1 1.9398894 111.1474772 18 TORSION 8 2 1 3 -0.0115666 -0.6627170 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5480515 H 1 1.0854351 2 111.1376547 H 1 1.0854483 2 111.1102473 3 119.9174204 0 H 1 1.0854124 2 111.1622862 3 -120.0735845 0 H 2 1.0854418 1 111.1195418 3 -120.6787136 0 H 2 1.0854597 1 111.1260605 3 119.3877360 0 H 2 1.0854052 1 111.1474772 3 -0.6627170 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5480515 * 1.0854351 * 1.0854483 * 2 C 1.5480515 * 0.0000000 2.1878083 * 2.1874755 * 3 H 1.0854351 * 2.1878083 * 0.0000000 1.7529770 * 4 H 1.0854483 * 2.1874755 * 1.7529770 * 0.0000000 5 H 1.0854124 * 2.1880991 * 1.7540198 * 1.7536226 * 6 H 2.1875868 * 1.0854418 * 2.9202394 * 2.3301303 * 7 H 2.1876818 * 1.0854597 * 2.9134671 * 2.9201288 * 8 H 2.1879086 * 1.0854052 * 2.3310809 * 2.9126593 * H H H H 1 C 1.0854124 * 2.1875868 * 2.1876818 * 2.1879086 * 2 C 2.1880991 * 1.0854418 * 1.0854597 * 1.0854052 * 3 H 1.7540198 * 2.9202394 * 2.9134671 * 2.3310809 * 4 H 1.7536226 * 2.3301303 * 2.9201288 * 2.9126593 * 5 H 0.0000000 2.9128778 * 2.3311512 * 2.9210499 * 6 H 2.9128778 * 0.0000000 1.7531478 * 1.7537059 * 7 H 2.3311512 * 1.7531478 * 0.0000000 1.7539861 * 8 H 2.9210499 * 1.7537059 * 1.7539861 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07824982E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 308.87%, TOTAL = 95.65% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301606563 -78.301606563 0.000053912 0.000032154 0.000000000 1.000000000 2 1 0 -78.301606574 -0.000000011 0.000023893 0.000009333 0.000000000 1.000000000 3 2 0 -78.301606575 -0.000000001 0.000001135 0.000000525 0.000000000 1.000000000 4 3 0 -78.301606575 0.000000000 0.000000243 0.000000110 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016065754 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.62% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.60% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% NSERCH= 10 ENERGY= -78.3016066 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000265 -0.0001111 0.0002616 2 C 6.0 0.0000235 0.0002200 0.0000162 3 H 1.0 -0.0000073 0.0000269 -0.0001849 4 H 1.0 0.0000097 0.0000431 -0.0000110 5 H 1.0 -0.0000053 -0.0000062 -0.0000138 6 H 1.0 -0.0000055 -0.0000327 0.0000139 7 H 1.0 -0.0000152 -0.0001355 -0.0000864 8 H 1.0 -0.0000263 -0.0000047 0.0000044 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5480515 -0.0000227 2 STRETCH 3 1 1.0854351 -0.0000069 3 BEND 3 1 2 111.1376547 0.0000165 4 STRETCH 4 1 1.0854483 -0.0000069 5 BEND 4 1 2 111.1102473 -0.0000166 6 TORSION 4 1 2 3 119.9174204 -0.0000848 7 STRETCH 5 1 1.0854124 -0.0000041 8 BEND 5 1 2 111.1622862 0.0000146 9 TORSION 5 1 2 3 -120.0735845 -0.0000262 10 STRETCH 6 2 1.0854418 -0.0000041 11 BEND 6 2 1 111.1195418 -0.0000097 12 TORSION 6 2 1 3 -120.6787136 -0.0000677 13 STRETCH 7 2 1.0854597 0.0000153 14 BEND 7 2 1 111.1260605 -0.0000452 15 TORSION 7 2 1 3 119.3877360 0.0003046 16 STRETCH 8 2 1.0854052 -0.0000129 17 BEND 8 2 1 111.1474772 -0.0000478 18 TORSION 8 2 1 3 -0.6627170 0.0000093 MAXIMUM GRADIENT = 0.0000848 RMS GRADIENT = 0.0000323 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739503236 -0.0047576036 0.0088676366 C 6.0 0.7739717301 0.0048036359 -0.0087199614 H 1.0 -1.1692481701 0.9861274205 0.2090069800 H 1.0 -1.1737361640 -0.3330845740 -0.9453706818 H 1.0 -1.1529933877 -0.6741046795 0.7746488328 H 1.0 1.1562897393 -0.3313791393 -0.9673637594 H 1.0 1.1779685846 -0.6507346644 0.7563152873 H 1.0 1.1614645144 1.0026276160 0.1710050673 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9253934 1.5480515 2 STRETCH 3 1 2.0511750 1.0854351 3 BEND 3 1 2 1.9397180 111.1376547 4 STRETCH 4 1 2.0512001 1.0854483 5 BEND 4 1 2 1.9392396 111.1102473 6 TORSION 4 1 2 3 2.0929538 119.9174204 7 STRETCH 5 1 2.0511321 1.0854124 8 BEND 5 1 2 1.9401479 111.1622862 9 TORSION 5 1 2 3 -2.0956794 -120.0735845 10 STRETCH 6 2 2.0511877 1.0854418 11 BEND 6 2 1 1.9394019 111.1195418 12 TORSION 6 2 1 3 -2.1062409 -120.6787136 13 STRETCH 7 2 2.0512216 1.0854597 14 BEND 7 2 1 1.9395156 111.1260605 15 TORSION 7 2 1 3 2.0837091 119.3877360 16 STRETCH 8 2 2.0511186 1.0854052 17 BEND 8 2 1 1.9398894 111.1474772 18 TORSION 8 2 1 3 -0.0115666 -0.6627170 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5480515 H 1 1.0854351 2 111.1376547 H 1 1.0854483 2 111.1102473 3 119.9174204 0 H 1 1.0854124 2 111.1622862 3 -120.0735845 0 H 2 1.0854418 1 111.1195418 3 -120.6787136 0 H 2 1.0854597 1 111.1260605 3 119.3877360 0 H 2 1.0854052 1 111.1474772 3 -0.6627170 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5480515 * 1.0854351 * 1.0854483 * 2 C 1.5480515 * 0.0000000 2.1878083 * 2.1874755 * 3 H 1.0854351 * 2.1878083 * 0.0000000 1.7529770 * 4 H 1.0854483 * 2.1874755 * 1.7529770 * 0.0000000 5 H 1.0854124 * 2.1880991 * 1.7540198 * 1.7536226 * 6 H 2.1875868 * 1.0854418 * 2.9202394 * 2.3301303 * 7 H 2.1876818 * 1.0854597 * 2.9134671 * 2.9201288 * 8 H 2.1879086 * 1.0854052 * 2.3310809 * 2.9126593 * H H H H 1 C 1.0854124 * 2.1875868 * 2.1876818 * 2.1879086 * 2 C 2.1880991 * 1.0854418 * 1.0854597 * 1.0854052 * 3 H 1.7540198 * 2.9202394 * 2.9134671 * 2.3310809 * 4 H 1.7536226 * 2.3301303 * 2.9201288 * 2.9126593 * 5 H 0.0000000 2.9128778 * 2.3311512 * 2.9210499 * 6 H 2.9128778 * 0.0000000 1.7531478 * 1.7537059 * 7 H 2.3311512 * 1.7531478 * 0.0000000 1.7539861 * 8 H 2.9210499 * 1.7537059 * 1.7539861 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1449887282 ELECTRONIC ENERGY = -120.4465953037 TOTAL ENERGY = -78.3016065754 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0342 -11.0339 -0.9777 -0.8138 -0.5706 A A A A A 1 C 1 S 0.691234 0.711458 0.165276 -0.145607 0.000033 2 C 1 S 0.030320 0.023179 -0.455142 0.436733 -0.000114 3 C 1 X 0.002548 -0.003331 -0.055014 -0.147989 -0.003766 4 C 1 Y 0.000017 -0.000019 -0.000356 -0.000867 0.376086 5 C 1 Z -0.000033 0.000034 0.000711 0.001567 -0.133670 6 C 2 S -0.710740 0.691972 0.165277 0.145608 -0.000027 7 C 2 S -0.030952 0.022327 -0.455148 -0.436737 0.000086 8 C 2 X 0.002455 0.003400 0.055026 -0.147954 -0.003762 9 C 2 Y 0.000018 0.000018 0.000388 -0.000831 0.376168 10 C 2 Z -0.000026 -0.000040 -0.000584 0.001712 -0.133331 11 H 3 S -0.004985 -0.004962 -0.112660 0.168785 0.270491 12 H 4 S -0.004985 -0.004962 -0.112680 0.168761 0.004192 13 H 5 S -0.004985 -0.004961 -0.112652 0.168775 -0.274675 14 H 6 S 0.005121 -0.004822 -0.112679 -0.168762 0.000072 15 H 7 S 0.005121 -0.004821 -0.112659 -0.168767 -0.272626 16 H 8 S 0.005121 -0.004821 -0.112661 -0.168769 0.272544 6 7 8 9 10 -0.5705 -0.4709 -0.4587 -0.4585 0.6338 A A A A A 1 C 1 S 0.000048 0.022710 0.000067 0.000063 -0.000252 2 C 1 S -0.000176 -0.096666 -0.000281 -0.000252 0.001521 3 C 1 X -0.003340 -0.539661 -0.004847 -0.004288 0.006658 4 C 1 Y -0.133251 -0.003755 0.385961 -0.138974 0.235676 5 C 1 Z -0.376193 0.006821 -0.138350 -0.385931 0.676489 6 C 2 S 0.000038 0.022691 0.000064 0.000027 0.000048 7 C 2 S -0.000143 -0.096595 -0.000266 -0.000132 -0.000208 8 C 2 X -0.003504 0.539669 0.004871 0.004500 0.007659 9 C 2 Y -0.133845 0.003680 -0.385715 0.138714 0.238210 10 C 2 Z -0.376128 -0.007056 0.139190 0.385847 0.675355 11 H 3 S -0.160614 0.143196 0.333610 -0.200018 -0.358661 12 H 4 S 0.314724 0.142759 0.006677 0.389008 0.706799 13 H 5 S -0.154091 0.144391 -0.339490 -0.188204 -0.349224 14 H 6 S 0.314861 0.144054 -0.001858 -0.388462 0.706705 15 H 7 S -0.157007 0.142563 0.337940 0.193064 -0.355056 16 H 8 S -0.157871 0.143756 -0.335279 0.196046 -0.352434 11 12 13 14 15 0.6340 0.6788 0.7360 0.7895 0.8120 A A A A A 1 C 1 S -0.000336 0.106857 -0.149208 0.172942 0.001260 2 C 1 S 0.001972 -0.614943 0.967199 -1.106842 -0.008068 3 C 1 X 0.008307 -0.963595 -0.445552 0.265406 0.008211 4 C 1 Y -0.676861 -0.007150 -0.003404 -0.000236 0.281310 5 C 1 Z 0.234631 0.011358 0.004460 -0.008013 0.806528 6 C 2 S 0.000307 -0.106707 -0.149465 -0.172813 -0.001246 7 C 2 S -0.001796 0.613982 0.968775 1.105990 0.007992 8 C 2 X 0.008459 -0.964028 0.444736 0.265047 -0.006492 9 C 2 Y -0.675392 -0.006712 0.003060 0.002364 -0.285754 10 C 2 Z 0.239226 0.012855 -0.005951 0.002800 -0.805270 11 H 3 S 0.609789 -0.031024 -0.520194 0.551843 -0.351682 12 H 4 S 0.004156 -0.031728 -0.521233 0.544834 0.706571 13 H 5 S -0.614883 -0.033343 -0.521178 0.551870 -0.343547 14 H 6 S -0.000327 0.033831 -0.521772 -0.544153 -0.706770 15 H 7 S -0.611988 0.030681 -0.520460 -0.552287 0.347088 16 H 8 S 0.612968 0.033097 -0.521691 -0.550734 0.348520 16 0.8124 A 1 C 1 S 0.000246 2 C 1 S -0.001586 3 C 1 X 0.008551 4 C 1 Y -0.806603 5 C 1 Z 0.282549 6 C 2 S 0.000001 7 C 2 S -0.000003 8 C 2 X -0.008303 9 C 2 Y 0.805737 10 C 2 Z -0.284549 11 H 3 S 0.606816 12 H 4 S 0.006650 13 H 5 S -0.610945 14 H 6 S 0.000385 15 H 7 S 0.608685 16 H 8 S -0.608821 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1157294172 TWO ELECTRON ENERGY = 67.6691341135 NUCLEAR REPULSION ENERGY = 42.1449887282 ------------------ TOTAL ENERGY = -78.3016065754 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6691341135 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.7930771528 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1449887282 ------------------ TOTAL POTENTIAL ENERGY = -155.9789543110 TOTAL KINETIC ENERGY = 77.6773477356 VIRIAL RATIO (V/T) = 2.0080365622 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.973539 1.029441 0.718439 0.577588 0.555904 2 1.029249 0.973731 0.718453 0.577550 0.555805 3 -0.000451 -0.000543 0.093844 0.140840 0.218675 4 -0.000451 -0.000543 0.093888 0.140801 0.000052 5 -0.000451 -0.000543 0.093817 0.140814 0.225454 6 -0.000478 -0.000515 0.093881 0.140798 0.000000 7 -0.000478 -0.000515 0.093844 0.140810 0.222142 8 -0.000478 -0.000515 0.093834 0.140799 0.221968 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.555715 0.837192 0.464567 0.464871 2 0.556076 0.837216 0.464689 0.464479 3 0.077049 0.054078 0.262954 0.094478 4 0.295933 0.053764 0.000106 0.357394 5 0.070944 0.054946 0.272282 0.083625 6 0.296185 0.054703 0.000008 0.356346 7 0.073629 0.053619 0.269828 0.088045 8 0.074469 0.054481 0.265566 0.090761 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18258 1.01237 3 C 1 X 0.96161 0.99725 4 C 1 Y 1.02051 1.04577 5 C 1 Z 1.02053 1.04580 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18258 1.01237 8 C 2 X 0.96161 0.99725 9 C 2 Y 1.02047 1.04572 10 C 2 Z 1.02057 1.04584 11 H 3 S 0.94092 0.97117 12 H 4 S 0.94095 0.97119 13 H 5 S 0.94089 0.97115 14 H 6 S 0.94093 0.97118 15 H 7 S 0.94092 0.97117 16 H 8 S 0.94089 0.97114 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7230379 2 0.3584333 4.7230146 3 0.3853117 -0.0200543 0.6240000 4 0.3852952 -0.0200703 -0.0223480 0.6240940 5 0.3853547 -0.0200432 -0.0222883 -0.0223128 0.6238757 6 -0.0200640 0.3853121 0.0013538 -0.0063918 0.0013241 7 -0.0200608 0.3853047 0.0013228 0.0013542 -0.0063723 8 -0.0200525 0.3853515 -0.0063734 0.0013249 0.0013511 6 7 8 6 0.6240429 7 -0.0223397 0.6240022 8 -0.0223094 -0.0222875 0.6238811 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.177255 -0.177255 6.086504 -0.086504 2 C 6.177248 -0.177248 6.086496 -0.086496 3 H 0.940924 0.059076 0.971173 0.028827 4 H 0.940945 0.059055 0.971190 0.028810 5 H 0.940889 0.059111 0.971146 0.028854 6 H 0.940928 0.059072 0.971177 0.028823 7 H 0.940924 0.059076 0.971170 0.028830 8 H 0.940886 0.059114 0.971143 0.028857 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.548 1.003 1 3 1.085 0.986 1 4 1.085 0.986 1 5 1.085 0.986 2 6 1.085 0.986 2 7 1.085 0.986 2 8 1.085 0.986 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000013 -0.000113 -0.000401 0.000417 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3016065754 2.652634583E-05-1.111012829E-04 2.615688180E-04 2.345167792E-05 2.200448204E-04 1.622610459E-05-7.299898524E-06 2.692814913E-05-1.849437893E-04 9.663962227E-06 4.314080997E-05-1.101790062E-05-5.303309635E-06-6.159586826E-06-1.376252676E-05 -5.515149947E-06-3.266575851E-05 1.391515914E-05-1.519002217E-05-1.355285634E-04 -8.641732275E-05-2.633360596E-05-4.658587826E-06 4.431457709E-06 1.308801246E-05-1.133613416E-04-4.008957112E-04 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 59.38099 COORD 2= 0.00000 HAS ENERGY VALUE -78.3016065754 C -0.7739503236 -0.0047576036 0.0088676366 C 0.7739717301 0.0048036359 -0.0087199614 H -1.1692481701 0.9861274205 0.2090069800 H -1.1737361640 -0.3330845740 -0.9453706818 H -1.1529933877 -0.6741046795 0.7746488328 H 1.1562897393 -0.3313791393 -0.9673637594 H 1.1779685846 -0.6507346644 0.7563152873 H 1.1614645144 1.0026276160 0.1710050673 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.14151390 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.05322242 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00109952 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000397 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 2.1371375 122.4489600 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7666712283 -0.0011580947 -0.0015352336 C 6.0 0.7630874434 0.0625365448 0.0396888557 H 1.0 -1.2167795723 0.8761607791 0.5176684433 H 1.0 -1.1378183166 -0.0050085043 -1.0523234165 H 1.0 -1.1414350686 -0.9242790926 0.4976620190 H 1.0 1.2131948782 -0.8150195632 -0.4791145370 H 1.0 1.1876583099 -0.8483337970 0.5213273010 H 1.0 1.1378512837 0.9856575426 -0.4595083968 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 2.1371375 122.4489600 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 122.4489600 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 672.66%, TOTAL = 95.65% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.04958456E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9096 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.59% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.054771881 -78.054771881 0.162266218 0.088752447 0.000000000 1.000000000 2 1 0 -78.123271425 -0.068499544 0.120572099 0.029580862 0.000000000 1.000000000 3 2 0 -78.137351868 -0.014080444 0.014484399 0.004626051 0.000000000 1.000000000 4 3 0 -78.137836652 -0.000484784 0.010727233 0.002276737 0.000000000 1.000000000 5 4 0 -78.137961417 -0.000124765 0.001946473 0.000445854 0.000000000 1.000000000 6 5 0 -78.137964893 -0.000003476 0.001003776 0.000164741 0.000000000 1.000000000 7 6 0 -78.137965513 -0.000000619 0.000123009 0.000044033 0.000000000 1.000000000 8 7 0 -78.137965543 -0.000000030 0.000040838 0.000012696 0.000000000 1.000000000 9 8 0 -78.137965547 -0.000000004 0.000006195 0.000002792 0.000000000 1.000000000 10 9 0 -78.137965547 0.000000000 0.000002264 0.000000729 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1379655466 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 249.16%, TOTAL = 95.62% NSERCH= 0 ENERGY= -78.1379655 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0195214 0.0074791 0.0033781 2 C 6.0 -0.0023961 0.0645944 0.0438128 3 H 1.0 -0.0100490 0.0185634 0.0101121 4 H 1.0 -0.0030974 -0.0014410 -0.0214975 5 H 1.0 -0.0063500 -0.0200775 0.0107058 6 H 1.0 0.0330519 -0.0227940 0.1417099 7 H 1.0 -0.0118811 -0.0731549 -0.1435942 8 H 1.0 -0.0187997 0.0268306 -0.0446271 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 -0.0002857 2 STRETCH 3 1 1.1143870 0.0233845 3 BEND 3 1 2 110.9854990 0.0013934 4 STRETCH 4 1 1.1144150 0.0213066 5 BEND 4 1 2 110.9869450 -0.0087943 6 TORSION 4 1 2 3 119.9932530 0.0030462 7 STRETCH 5 1 1.1143600 0.0235633 8 BEND 5 1 2 110.9948120 -0.0035036 9 TORSION 5 1 2 3 -120.0061940 -0.0004148 10 STRETCH 6 2 1.1143870 -0.0346735 11 BEND 6 2 1 110.9854990 0.1089293 12 TORSION 6 2 1 3 179.9743770 -0.2624413 13 STRETCH 7 2 1.1144150 -0.0067929 14 BEND 7 2 1 110.9869450 -0.0368574 15 TORSION 7 2 1 3 122.4489600 0.3155771 16 STRETCH 8 2 1.1143600 0.0358952 17 BEND 8 2 1 110.9948120 -0.0715527 18 TORSION 8 2 1 3 -59.9938060 -0.0490285 MAXIMUM GRADIENT = 0.2624413 RMS GRADIENT = 0.0721946 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.245143 TRIM/QA LAMBDA FOR NON-TS MODES = -0.77346645 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01200092 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00007133 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.60% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665551872 -0.0053848260 -0.0037960645 C 6.0 0.7627744475 0.0610123674 0.0515821334 H 1.0 -1.2164390868 0.8887648304 0.4599909951 H 1.0 -1.1317042760 -0.0601338797 -1.0444336290 H 1.0 -1.1469518440 -0.8914236253 0.5319117698 H 1.0 1.1113707964 -0.7334153326 -0.6740547008 H 1.0 1.2208577146 -0.8111486634 0.5794882569 H 1.0 1.2078833170 0.9450091208 -0.4218831765 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8946290 1.5317717 2 STRETCH 3 1 2.0847007 1.1031761 3 BEND 3 1 2 1.9356634 110.9053432 4 STRETCH 4 1 2.0866358 1.1042001 5 BEND 4 1 2 1.9459172 111.4928423 6 TORSION 4 1 2 3 2.0913010 119.8227185 7 STRETCH 5 1 2.0844881 1.1030636 8 BEND 5 1 2 1.9407426 111.1963607 9 TORSION 5 1 2 3 -2.0940979 -119.9829737 10 STRETCH 6 2 2.1372991 1.1310100 11 BEND 6 2 1 1.8276962 104.7192773 12 TORSION 6 2 1 3 -2.8856159 -165.3336145 13 STRETCH 7 2 2.1120934 1.1176717 14 BEND 7 2 1 1.9740929 113.1071903 15 TORSION 7 2 1 3 2.1371375 122.4489600 16 STRETCH 8 2 2.0733160 1.0971516 17 BEND 8 2 1 2.0090645 115.1109165 18 TORSION 8 2 1 3 -0.9991851 -57.2490906 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5317717 H 1 1.1031761 2 110.9053432 H 1 1.1042001 2 111.4928423 3 119.8227185 0 H 1 1.1030636 2 111.1963607 3 -119.9829737 0 H 2 1.1310100 1 104.7192773 3 -165.3336145 0 H 2 1.1176717 1 113.1071903 3 122.4489600 0 H 2 1.0971516 1 115.1109165 3 -57.2490906 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5317717 * 1.1031761 * 1.1042001 * 2 C 1.5317717 * 0.0000000 2.1838631 * 2.1920257 * 3 H 1.1031761 * 2.1838631 * 0.0000000 1.7806971 * 4 H 1.1042001 * 2.1920257 * 1.7806971 * 0.0000000 5 H 1.1030636 * 2.1874427 * 1.7829952 * 1.7821728 * 6 H 2.1227061 * 1.1310100 * 3.0555240 2.3710492 * 7 H 2.2224505 * 1.1176717 * 2.9739538 * 2.9556206 * 8 H 2.2307965 * 1.0971516 * 2.5803497 * 2.6213645 * H H H H 1 C 1.1030636 * 2.1227061 * 2.2224505 * 2.2307965 * 2 C 2.1874427 * 1.1310100 * 1.1176717 * 1.0971516 * 3 H 1.7829952 * 3.0555240 2.9739538 * 2.5803497 * 4 H 1.7821728 * 2.3710492 * 2.9556206 * 2.6213645 * 5 H 0.0000000 2.5650230 * 2.3696476 * 3.1348778 6 H 2.5650230 * 0.0000000 1.2607140 * 1.7000041 * 7 H 2.3696476 * 1.2607140 * 0.0000000 2.0216338 * 8 H 3.1348778 1.7000041 * 2.0216338 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.59% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05838993E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9099 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.202802757 -78.202802757 0.068476125 0.018627730 0.000000000 1.000000000 2 1 0 -78.208506480 -0.005703722 0.038582100 0.006896316 0.000000000 1.000000000 3 2 0 -78.209316176 -0.000809696 0.001247960 0.000487169 0.000000000 1.000000000 4 3 0 -78.209319090 -0.000002914 0.000437749 0.000150297 0.000000000 1.000000000 5 4 0 -78.209319367 -0.000000277 0.000068525 0.000020731 0.000000000 1.000000000 6 5 0 -78.209319370 -0.000000003 0.000007796 0.000002917 0.000000000 1.000000000 7 6 0 -78.209319371 0.000000000 0.000001973 0.000000471 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2093193705 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 307.15%, TOTAL = 95.65% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.63% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% NSERCH= 1 ENERGY= -78.2093194 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0194843 -0.0083704 -0.0083044 2 C 6.0 -0.0254793 0.1186287 0.0819998 3 H 1.0 -0.0039990 0.0123167 0.0048170 4 H 1.0 -0.0048268 -0.0023906 -0.0138805 5 H 1.0 -0.0057223 -0.0119147 0.0070541 6 H 1.0 0.0334669 -0.0375842 0.0540316 7 H 1.0 -0.0038581 -0.0730166 -0.0823219 8 H 1.0 -0.0090657 0.0023312 -0.0433957 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5317717 -0.0041064 2 STRETCH 3 1 1.1031761 0.0136389 3 BEND 3 1 2 110.9053432 -0.0035307 4 STRETCH 4 1 1.1042001 0.0147962 5 BEND 4 1 2 111.4928423 0.0000078 6 TORSION 4 1 2 3 119.8227185 0.0032220 7 STRETCH 5 1 1.1030636 0.0149698 8 BEND 5 1 2 111.1963607 0.0012566 9 TORSION 5 1 2 3 -119.9829737 -0.0001821 10 STRETCH 6 2 1.1310100 0.0020487 11 BEND 6 2 1 104.7192773 0.0734042 12 TORSION 6 2 1 3 -165.3336145 -0.1350518 13 STRETCH 7 2 1.1176717 0.0165135 14 BEND 7 2 1 113.1071903 -0.0378294 15 TORSION 7 2 1 3 122.4489600 0.2085944 16 STRETCH 8 2 1.0971516 0.0169274 17 BEND 8 2 1 115.1109165 -0.0405340 18 TORSION 8 2 1 3 -57.2490906 -0.0677428 MAXIMUM GRADIENT = 0.1350518 RMS GRADIENT = 0.0425076 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0713538239 PREDICTED ENERGY CHANGE WAS -0.0807417622 RATIO= 0.884 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.768094 TRIM/QA LAMBDA FOR NON-TS MODES = -0.16915228 TRIM/QA STEP HAS LENGTH = 0.424264 RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01750513 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006298 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7697561604 -0.0089134282 -0.0073867147 C 6.0 0.7671297045 0.0473613182 0.0526616772 H 1.0 -1.2258911220 0.9050019997 0.3697333114 H 1.0 -1.1106472203 -0.1333342182 -1.0315063897 H 1.0 -1.1449790813 -0.8342667643 0.5908212824 H 1.0 0.9076320115 -0.6349495069 -0.8102699308 H 1.0 1.3171781526 -0.7029969866 0.6051604353 H 1.0 1.2879800211 0.9427530995 -0.2630198786 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9084542 1.5390877 2 STRETCH 3 1 2.0575638 1.0888159 3 BEND 3 1 2 1.9542489 111.9702140 4 STRETCH 4 1 2.0532101 1.0865120 5 BEND 4 1 2 1.9329205 110.7481854 6 TORSION 4 1 2 3 2.0812240 119.2453500 7 STRETCH 5 1 2.0526403 1.0862105 8 BEND 5 1 2 1.9296955 110.5634096 9 TORSION 5 1 2 3 -2.0938487 -119.9686914 10 STRETCH 6 2 2.0957565 1.1090266 11 BEND 6 2 1 1.6445184 94.2239649 12 TORSION 6 2 1 3 -2.6411062 -151.3242385 13 STRETCH 7 2 2.0447900 1.0820563 14 BEND 7 2 1 2.0969085 120.1440095 15 TORSION 7 2 1 3 2.1371375 122.4489600 16 STRETCH 8 2 2.0463791 1.0828972 17 BEND 8 2 1 2.0934132 119.9437440 18 TORSION 8 2 1 3 -0.7674864 -43.9737341 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5390877 H 1 1.0888159 2 111.9702140 H 1 1.0865120 2 110.7481854 3 119.2453500 0 H 1 1.0862105 2 110.5634096 3 -119.9686914 0 H 2 1.1090266 1 94.2239649 3 -151.3242385 0 H 2 1.0820563 1 120.1440095 3 122.4489600 0 H 2 1.0828972 1 119.9437440 3 -43.9737341 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5390877 * 1.0888159 * 1.0865120 * 2 C 1.5390877 * 0.0000000 2.1927640 * 2.1758027 * 3 H 1.0888159 * 2.1927640 * 0.0000000 1.7478261 * 4 H 1.0865120 * 2.1758027 * 1.7478261 * 0.0000000 5 H 1.0862105 * 2.1732565 * 1.7551303 * 1.7676063 * 6 H 1.9621860 * 1.1090266 * 2.8837093 * 2.0914145 * 7 H 2.2830376 * 1.0820563 * 3.0179940 2.9828728 * 8 H 2.2815117 * 1.0828972 * 2.5925566 * 2.7389684 * H H H H 1 C 1.0862105 * 1.9621860 * 2.2830376 * 2.2815117 * 2 C 2.1732565 * 1.1090266 * 1.0820563 * 1.0828972 * 3 H 1.7551303 * 2.8837093 * 3.0179940 2.5925566 * 4 H 1.7676063 * 2.0914145 * 2.9828728 * 2.7389684 * 5 H 0.0000000 2.4931900 * 2.4656958 * 3.1314748 6 H 2.4931900 * 0.0000000 1.4750599 * 1.7126858 * 7 H 2.4656958 * 1.4750599 * 0.0000000 1.8609360 * 8 H 3.1314748 1.7126858 * 1.8609360 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08115042E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9099 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 292.40%, TOTAL = 95.65% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.250229139 -78.250229139 0.045724436 0.021000351 0.000000000 1.000000000 2 1 0 -78.256125914 -0.005896776 0.018444974 0.006436773 0.000000000 1.000000000 3 2 0 -78.256712662 -0.000586748 0.000624400 0.000402266 0.000000000 1.000000000 4 3 0 -78.256714559 -0.000001897 0.000216042 0.000128172 0.000000000 1.000000000 5 4 0 -78.256714728 -0.000000170 0.000057229 0.000017646 0.000000000 1.000000000 6 5 0 -78.256714732 -0.000000003 0.000008465 0.000003792 0.000000000 1.000000000 7 6 0 -78.256714732 0.000000000 0.000001805 0.000000502 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2567147316 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.60% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.58% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 236.45%, TOTAL = 95.69% NSERCH= 2 ENERGY= -78.2567147 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0099923 -0.0251044 -0.0322053 2 C 6.0 -0.0091851 0.0870725 0.0971192 3 H 1.0 0.0014699 0.0022663 -0.0020561 4 H 1.0 -0.0017047 0.0003856 -0.0015029 5 H 1.0 0.0003717 0.0009760 0.0020574 6 H 1.0 -0.0095667 -0.0274552 0.0159479 7 H 1.0 0.0049174 -0.0314557 -0.0572321 8 H 1.0 0.0037052 -0.0066851 -0.0221281 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5390877 -0.0080143 2 STRETCH 3 1 1.0888159 0.0005744 3 BEND 3 1 2 111.9702140 -0.0037391 4 STRETCH 4 1 1.0865120 0.0019073 5 BEND 4 1 2 110.7481854 0.0023518 6 TORSION 4 1 2 3 119.2453500 -0.0011578 7 STRETCH 5 1 1.0862105 0.0002630 8 BEND 5 1 2 110.5634096 -0.0012704 9 TORSION 5 1 2 3 -119.9686914 0.0042418 10 STRETCH 6 2 1.1090266 0.0032703 11 BEND 6 2 1 94.2239649 -0.0213834 12 TORSION 6 2 1 3 -151.3242385 -0.0655909 13 STRETCH 7 2 1.0820563 -0.0049099 14 BEND 7 2 1 120.1440095 0.0094414 15 TORSION 7 2 1 3 122.4489600 0.1151917 16 STRETCH 8 2 1.0828972 0.0027053 17 BEND 8 2 1 119.9437440 0.0029327 18 TORSION 8 2 1 3 -43.9737341 -0.0411563 MAXIMUM GRADIENT = 0.0655909 RMS GRADIENT = 0.0192957 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0473953611 PREDICTED ENERGY CHANGE WAS -0.0519193543 RATIO= 0.913 NR STEP HAS LENGTH = 0.491475 RADIUS OF STEP TAKEN= 0.49148 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01684413 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00007188 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.67% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7819408686 -0.0041738099 0.0015558115 C 6.0 0.7767901391 0.0213515655 0.0333779156 H 1.0 -1.2425206855 0.9403886252 0.2691571610 H 1.0 -1.1116402046 -0.2419113834 -0.9956179454 H 1.0 -1.1630844219 -0.7571620623 0.6772616864 H 1.0 1.0035354467 -0.4342969479 -0.9215282526 H 1.0 1.2948523999 -0.6738207996 0.6629888422 H 1.0 1.2801863203 0.9622700460 -0.1082113386 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9465833 1.5592647 2 STRETCH 3 1 2.0492356 1.0844088 3 BEND 3 1 2 1.9880905 113.9091965 4 STRETCH 4 1 2.0349256 1.0768362 5 BEND 4 1 2 1.9055981 109.1827308 6 TORSION 4 1 2 3 2.0840397 119.4066813 7 STRETCH 5 1 2.0430379 1.0811291 8 BEND 5 1 2 1.9295075 110.5526355 9 TORSION 5 1 2 3 -2.1174560 -121.3212897 10 STRETCH 6 2 2.0448153 1.0820697 11 BEND 6 2 1 1.7564334 100.6362226 12 TORSION 6 2 1 3 -2.3001728 -131.7901947 13 STRETCH 7 2 2.0247982 1.0714770 14 BEND 7 2 1 2.0768264 118.9933874 15 TORSION 7 2 1 3 2.1371375 122.4489600 16 STRETCH 8 2 2.0342292 1.0764678 17 BEND 8 2 1 2.0704270 118.6267303 18 TORSION 8 2 1 3 -0.4445211 -25.4691829 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5592647 H 1 1.0844088 2 113.9091965 H 1 1.0768362 2 109.1827308 3 119.4066813 0 H 1 1.0811291 2 110.5526355 3 -121.3212897 0 H 2 1.0820697 1 100.6362226 3 -131.7901947 0 H 2 1.0714770 1 118.9933874 3 122.4489600 0 H 2 1.0764678 1 118.6267303 3 -25.4691829 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5592647 * 1.0844088 * 1.0768362 * 2 C 1.5592647 * 0.0000000 2.2311067 * 2.1666354 * 3 H 1.0844088 * 2.2311067 * 0.0000000 1.7362658 * 4 H 1.0768362 * 2.1666354 * 1.7362658 * 0.0000000 5 H 1.0811291 * 2.1871861 * 1.7477236 * 1.7511870 * 6 H 2.0554843 * 1.0820697 * 2.8900277 * 2.1251987 * 7 H 2.2801296 * 1.0714770 * 3.0329915 2.9544422 * 8 H 2.2800068 * 1.0764678 * 2.5508697 * 2.8210596 * H H H H 1 C 1.0811291 * 2.0554843 * 2.2801296 * 2.2800068 * 2 C 2.1871861 * 1.0820697 * 1.0714770 * 1.0764678 * 3 H 1.7477236 * 2.8900277 * 3.0329915 2.5508697 * 4 H 1.7511870 * 2.1251987 * 2.9544422 * 2.8210596 * 5 H 0.0000000 2.7119389 * 2.4593908 * 3.0891725 6 H 2.7119389 * 0.0000000 1.6287823 * 1.6396400 * 7 H 2.4593908 * 1.6287823 * 0.0000000 1.8088002 * 8 H 3.0891725 1.6396400 * 1.8088002 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.66% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08452162E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9085 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.61% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.276055300 -78.276055300 0.067491279 0.024001957 0.000000000 1.000000000 2 1 0 -78.283463902 -0.007408602 0.027788114 0.007283212 0.000000000 1.000000000 3 2 0 -78.284199339 -0.000735437 0.001130368 0.000330061 0.000000000 1.000000000 4 3 0 -78.284200970 -0.000001631 0.000440412 0.000091953 0.000000000 1.000000000 5 4 0 -78.284201095 -0.000000125 0.000021560 0.000007293 0.000000000 1.000000000 6 5 0 -78.284201095 -0.000000001 0.000003958 0.000001783 0.000000000 1.000000000 7 6 0 -78.284201095 0.000000000 0.000000860 0.000000354 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2842010954 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 7.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 254.40%, TOTAL = 95.65% NSERCH= 3 ENERGY= -78.2842011 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0113484 -0.0109879 -0.0218742 2 C 6.0 0.0057468 0.0265852 0.0704471 3 H 1.0 -0.0031784 -0.0027765 -0.0035507 4 H 1.0 0.0029976 0.0026674 0.0060079 5 H 1.0 0.0022571 0.0036010 -0.0018284 6 H 1.0 -0.0062157 0.0040022 0.0087014 7 H 1.0 0.0042461 -0.0082734 -0.0327892 8 H 1.0 0.0054949 -0.0148181 -0.0251138 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5592647 0.0098252 2 STRETCH 3 1 1.0844088 -0.0019447 3 BEND 3 1 2 113.9091965 0.0091532 4 STRETCH 4 1 1.0768362 -0.0070701 5 BEND 4 1 2 109.1827308 -0.0018092 6 TORSION 4 1 2 3 119.4066813 -0.0022889 7 STRETCH 5 1 1.0811291 -0.0044465 8 BEND 5 1 2 110.5526355 -0.0015644 9 TORSION 5 1 2 3 -121.3212897 0.0019575 10 STRETCH 6 2 1.0820697 -0.0106666 11 BEND 6 2 1 100.6362226 -0.0083257 12 TORSION 6 2 1 3 -131.7901947 -0.0002219 13 STRETCH 7 2 1.0714770 -0.0118466 14 BEND 7 2 1 118.9933874 0.0212558 15 TORSION 7 2 1 3 122.4489600 0.0534570 16 STRETCH 8 2 1.0764678 -0.0070793 17 BEND 8 2 1 118.6267303 0.0188406 18 TORSION 8 2 1 3 -25.4691829 -0.0487226 MAXIMUM GRADIENT = 0.0487226 RMS GRADIENT = 0.0145734 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0274863638 PREDICTED ENERGY CHANGE WAS -0.0195236664 RATIO= 1.408 NR STEP HAS LENGTH = 0.768887 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01944741 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00030924 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000019 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.63% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7768681091 -0.0025250909 0.0083765621 C 6.0 0.7779792652 0.0066264261 0.0032900965 H 1.0 -1.1945656137 0.9808813650 0.1803974138 H 1.0 -1.1282660362 -0.3568506940 -0.9502198698 H 1.0 -1.1577972370 -0.6854533398 0.7571591181 H 1.0 1.0419592904 -0.3170261035 -1.0004381809 H 1.0 1.2156125053 -0.6592883673 0.7372767327 H 1.0 1.2098267462 0.9889033195 0.1369119460 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9383023 1.5548826 2 STRETCH 3 1 2.0450562 1.0821971 3 BEND 3 1 2 1.9618195 112.4039797 4 STRETCH 4 1 2.0422461 1.0807101 5 BEND 4 1 2 1.9009362 108.9156210 6 TORSION 4 1 2 3 2.0939802 119.9762304 7 STRETCH 5 1 2.0459489 1.0826695 8 BEND 5 1 2 1.9367174 110.9657317 9 TORSION 5 1 2 3 -2.1380014 -122.4984568 10 STRETCH 6 2 2.0544260 1.0871554 11 BEND 6 2 1 1.8173669 104.1274560 12 TORSION 6 2 1 3 -2.0557925 -117.7882338 13 STRETCH 7 2 2.0472824 1.0833752 14 BEND 7 2 1 1.9802523 113.4601016 15 TORSION 7 2 1 3 2.1371375 122.4489600 16 STRETCH 8 2 2.0433654 1.0813024 17 BEND 8 2 1 1.9870212 113.8479268 18 TORSION 8 2 1 3 -0.0344382 -1.9731630 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5548826 H 1 1.0821971 2 112.4039797 H 1 1.0807101 2 108.9156210 3 119.9762304 0 H 1 1.0826695 2 110.9657317 3 -122.4984568 0 H 2 1.0871554 1 104.1274560 3 -117.7882338 0 H 2 1.0833752 1 113.4601016 3 122.4489600 0 H 2 1.0813024 1 113.8479268 3 -1.9731630 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5548826 * 1.0821971 * 1.0807101 * 2 C 1.5548826 * 0.0000000 2.2071414 * 2.1621906 * 3 H 1.0821971 * 2.2071414 * 0.0000000 1.7527744 * 4 H 1.0807101 * 2.1621906 * 1.7527744 * 0.0000000 5 H 1.0826695 * 2.1896401 * 1.7637112 * 1.7389637 * 6 H 2.1035093 * 1.0871554 * 2.8427065 * 2.1711715 * 7 H 2.2209485 * 1.0833752 * 2.9680347 * 2.9039421 * 8 H 2.2240522 * 1.0813024 * 2.4047989 * 2.9085370 * H H H H 1 C 1.0826695 * 2.1035093 * 2.2209485 * 2.2240522 * 2 C 2.1896401 * 1.0871554 * 1.0833752 * 1.0813024 * 3 H 1.7637112 * 2.8427065 * 2.9680347 * 2.4047989 * 4 H 1.7389637 * 2.1711715 * 2.9039421 * 2.9085370 * 5 H 0.0000000 2.8396858 * 2.3736372 * 2.9654376 * 6 H 2.8396858 * 0.0000000 1.7795932 * 1.7398840 * 7 H 2.3736372 * 1.7795932 * 0.0000000 1.7541400 * 8 H 2.9654376 * 1.7398840 * 1.7541400 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.62% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08079742E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9085 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.290806028 -78.290806028 0.067417197 0.025964452 0.000000000 1.000000000 2 1 0 -78.298155976 -0.007349948 0.028742310 0.008511988 0.000000000 1.000000000 3 2 0 -78.298936598 -0.000780622 0.001130028 0.000500927 0.000000000 1.000000000 4 3 0 -78.298938590 -0.000001992 0.000428383 0.000102793 0.000000000 1.000000000 5 4 0 -78.298938720 -0.000000129 0.000016083 0.000007729 0.000000000 1.000000000 6 5 0 -78.298938721 -0.000000001 0.000004341 0.000002081 0.000000000 1.000000000 7 6 0 -78.298938721 0.000000000 0.000000738 0.000000261 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2989387208 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 319.98%, TOTAL = 95.69% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.67% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.60% NSERCH= 4 ENERGY= -78.2989387 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0085736 0.0021409 -0.0074151 2 C 6.0 0.0105465 0.0014575 0.0201128 3 H 1.0 0.0008628 -0.0021740 -0.0020604 4 H 1.0 0.0037959 -0.0008050 0.0032239 5 H 1.0 0.0021509 -0.0012172 -0.0039159 6 H 1.0 -0.0138604 0.0030888 -0.0061425 7 H 1.0 0.0017715 0.0025943 0.0001524 8 H 1.0 0.0033064 -0.0050854 -0.0039552 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5548826 0.0017428 2 STRETCH 3 1 1.0821971 -0.0026360 3 BEND 3 1 2 112.4039797 0.0003274 4 STRETCH 4 1 1.0807101 -0.0038300 5 BEND 4 1 2 108.9156210 -0.0054812 6 TORSION 4 1 2 3 119.9762304 0.0036548 7 STRETCH 5 1 1.0826695 -0.0026972 8 BEND 5 1 2 110.9657317 -0.0026103 9 TORSION 5 1 2 3 -122.4984568 -0.0067651 10 STRETCH 6 2 1.0871554 0.0013860 11 BEND 6 2 1 104.1274560 -0.0299983 12 TORSION 6 2 1 3 -117.7882338 0.0098109 13 STRETCH 7 2 1.0833752 -0.0007758 14 BEND 7 2 1 113.4601016 0.0046758 15 TORSION 7 2 1 3 122.4489600 -0.0037907 16 STRETCH 8 2 1.0813024 -0.0037880 17 BEND 8 2 1 113.8479268 0.0107703 18 TORSION 8 2 1 3 -1.9731630 -0.0060000 MAXIMUM GRADIENT = 0.0299983 RMS GRADIENT = 0.0085469 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0147376254 PREDICTED ENERGY CHANGE WAS -0.0169009070 RATIO= 0.872 GDIIS STEP HAS LENGTH = 0.176805 RADIUS OF STEP TAKEN= 0.17680 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00325744 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000273 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.59% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7753257033 -0.0046049271 0.0108329020 C 6.0 0.7752149852 0.0015412619 -0.0091221157 H 1.0 -1.1838740584 0.9876428271 0.1620849103 H 1.0 -1.1687038730 -0.3643425453 -0.9348386069 H 1.0 -1.1653072087 -0.6425000596 0.7966482557 H 1.0 1.1429891340 -0.2809890424 -0.9934076170 H 1.0 1.2034506454 -0.6514893300 0.7437552026 H 1.0 1.1727636614 0.9881567650 0.2053878840 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9303629 1.5506813 2 STRETCH 3 1 2.0478429 1.0836718 3 BEND 3 1 2 1.9553404 112.0327528 4 STRETCH 4 1 2.0514212 1.0855654 5 BEND 4 1 2 1.9309757 110.6367571 6 TORSION 4 1 2 3 2.0769998 119.0033251 7 STRETCH 5 1 2.0497227 1.0846666 8 BEND 5 1 2 1.9510562 111.7872855 9 TORSION 5 1 2 3 -2.1087831 -120.8243725 10 STRETCH 6 2 2.0561568 1.0880713 11 BEND 6 2 1 1.9268593 110.4009030 12 TORSION 6 2 1 3 -1.9988836 -114.5275942 13 STRETCH 7 2 2.0498599 1.0847391 14 BEND 7 2 1 1.9643022 112.5462248 15 TORSION 7 2 1 3 2.1371375 122.4489600 16 STRETCH 8 2 2.0505659 1.0851127 17 BEND 8 2 1 1.9470006 111.5549191 18 TORSION 8 2 1 3 0.0735154 4.2121201 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5506813 H 1 1.0836718 2 112.0327528 H 1 1.0855654 2 110.6367571 3 119.0033251 0 H 1 1.0846666 2 111.7872855 3 -120.8243725 0 H 2 1.0880713 1 110.4009030 3 -114.5275942 0 H 2 1.0847391 1 112.5462248 3 122.4489600 0 H 2 1.0851127 1 111.5549191 3 4.2121201 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5506813 * 1.0836718 * 1.0855654 * 2 C 1.5506813 * 0.0000000 2.1999405 * 2.1839511 * 3 H 1.0836718 * 2.1999405 * 0.0000000 1.7410732 * 4 H 1.0855654 * 2.1839511 * 1.7410732 * 0.0000000 5 H 1.0846666 * 2.1976536 * 1.7493945 * 1.7536904 * 6 H 2.1828465 * 1.0880713 * 2.8911731 * 2.3139366 * 7 H 2.2070773 * 1.0847391 * 2.9537119 * 2.9201451 * 8 H 2.1951035 * 1.0851127 * 2.3570356 * 2.9345938 * H H H H 1 C 1.0846666 * 2.1828465 * 2.2070773 * 2.1951035 * 2 C 2.1976536 * 1.0880713 * 1.0847391 * 1.0851127 * 3 H 1.7493945 * 2.8911731 * 2.9537119 * 2.3570356 * 4 H 1.7536904 * 2.3139366 * 2.9201451 * 2.9345938 * 5 H 0.0000000 2.9433352 * 2.3693654 * 2.9112207 * 6 H 2.9433352 * 0.0000000 1.7772621 * 1.7460608 * 7 H 2.3693654 * 1.7772621 * 0.0000000 1.7260418 * 8 H 2.9112207 * 1.7460608 * 1.7260418 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.58% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07637200E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.3 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 305.13%, TOTAL = 95.71% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.299780412 -78.299780412 0.022682314 0.009153585 0.000000000 1.000000000 2 1 0 -78.300995441 -0.001215029 0.010725499 0.003167152 0.000000000 1.000000000 3 2 0 -78.301135987 -0.000140547 0.000352630 0.000194311 0.000000000 1.000000000 4 3 0 -78.301136252 -0.000000265 0.000128881 0.000040685 0.000000000 1.000000000 5 4 0 -78.301136270 -0.000000018 0.000009612 0.000003495 0.000000000 1.000000000 6 5 0 -78.301136270 0.000000000 0.000001109 0.000000706 0.000000000 1.000000000 7 6 0 -78.301136270 0.000000000 0.000000177 0.000000072 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3011362697 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.62% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% NSERCH= 5 ENERGY= -78.3011363 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0006115 0.0015235 0.0018639 2 C 6.0 -0.0006449 -0.0075648 0.0009304 3 H 1.0 -0.0018969 -0.0026105 -0.0014942 4 H 1.0 -0.0002549 0.0017658 -0.0004809 5 H 1.0 -0.0008770 0.0008166 -0.0008105 6 H 1.0 -0.0010764 0.0028633 -0.0042687 7 H 1.0 0.0025219 0.0061176 0.0029594 8 H 1.0 0.0028397 -0.0029114 0.0013007 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5506813 0.0036222 2 STRETCH 3 1 1.0836718 -0.0018837 3 BEND 3 1 2 112.0327528 0.0057317 4 STRETCH 4 1 1.0855654 -0.0000738 5 BEND 4 1 2 110.6367571 0.0005869 6 TORSION 4 1 2 3 119.0033251 -0.0035017 7 STRETCH 5 1 1.0846666 -0.0007521 8 BEND 5 1 2 111.7872855 0.0025217 9 TORSION 5 1 2 3 -120.8243725 0.0002217 10 STRETCH 6 2 1.0880713 0.0027542 11 BEND 6 2 1 110.4009030 -0.0043218 12 TORSION 6 2 1 3 -114.5275942 0.0076057 13 STRETCH 7 2 1.0847391 -0.0006333 14 BEND 7 2 1 112.5462248 0.0061050 15 TORSION 7 2 1 3 122.4489600 -0.0124537 16 STRETCH 8 2 1.0851127 -0.0013496 17 BEND 8 2 1 111.5549191 0.0072912 18 TORSION 8 2 1 3 4.2121201 0.0037020 MAXIMUM GRADIENT = 0.0076057 RMS GRADIENT = 0.0037975 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0021975489 PREDICTED ENERGY CHANGE WAS -0.0022184425 RATIO= 0.991 GDIIS STEP HAS LENGTH = 0.060320 RADIUS OF STEP TAKEN= 0.06032 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00032422 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1175.00%, TOTAL = 95.71% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7725000001 -0.0049982480 0.0104027220 C 6.0 0.7721088421 0.0022438621 -0.0092118717 H 1.0 -1.1569697118 0.9977596219 0.1747142339 H 1.0 -1.1686514376 -0.3637053712 -0.9345925664 H 1.0 -1.1527009763 -0.6510411775 0.7954166816 H 1.0 1.1548755284 -0.2890324089 -0.9817813389 H 1.0 1.1833756887 -0.6644658254 0.7422239763 H 1.0 1.1447283597 1.0032812402 0.1898398326 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9191551 1.5447504 2 STRETCH 3 1 2.0530625 1.0864339 3 BEND 3 1 2 1.9299084 110.5756082 4 STRETCH 4 1 2.0515698 1.0856440 5 BEND 4 1 2 1.9340987 110.8156925 6 TORSION 4 1 2 3 2.0875670 119.6087771 7 STRETCH 5 1 2.0511766 1.0854359 8 BEND 5 1 2 1.9414410 111.2363760 9 TORSION 5 1 2 3 -2.1036774 -120.5318338 10 STRETCH 6 2 2.0503690 1.0850086 11 BEND 6 2 1 1.9421406 111.2764602 12 TORSION 6 2 1 3 -2.0223204 -115.8704248 13 STRETCH 7 2 2.0512871 1.0854944 14 BEND 7 2 1 1.9467621 111.5412522 15 TORSION 7 2 1 3 2.1371375 122.4489600 16 STRETCH 8 2 2.0532400 1.0865278 17 BEND 8 2 1 1.9229360 110.1761146 18 TORSION 8 2 1 3 0.0437733 2.5080252 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5447504 H 1 1.0864339 2 110.5756082 H 1 1.0856440 2 110.8156925 3 119.6087771 0 H 1 1.0854359 2 111.2363760 3 -120.5318338 0 H 2 1.0850086 1 111.2764602 3 -115.8704248 0 H 2 1.0854944 1 111.5412522 3 122.4489600 0 H 2 1.0865278 1 110.1761146 3 2.5080252 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5447504 * 1.0864339 * 1.0856440 * 2 C 1.5447504 * 0.0000000 2.1785831 * 2.1810087 * 3 H 1.0864339 * 2.1785831 * 0.0000000 1.7562132 * 4 H 1.0856440 * 2.1810087 * 1.7562132 * 0.0000000 5 H 1.0854359 * 2.1861156 * 1.7617701 * 1.7537811 * 6 H 2.1862939 * 1.0850086 * 2.8875499 * 2.3252055 * 7 H 2.1899565 * 1.0854944 * 2.9261369 * 2.9041698 * 8 H 2.1736122 * 1.0865278 * 2.3017544 * 2.9128554 * H H H H 1 C 1.0854359 * 2.1862939 * 2.1899565 * 2.1736122 * 2 C 2.1861156 * 1.0850086 * 1.0854944 * 1.0865278 * 3 H 1.7617701 * 2.8875499 * 2.9261369 * 2.3017544 * 4 H 1.7537811 * 2.3252055 * 2.9041698 * 2.9128554 * 5 H 0.0000000 2.9350285 * 2.3367208 * 2.8951144 * 6 H 2.9350285 * 0.0000000 1.7646407 * 1.7443835 * 7 H 2.3367208 * 1.7646407 * 0.0000000 1.7572712 * 8 H 2.8951144 * 1.7443835 * 1.7572712 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.70% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07975144E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.59% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301407838 -78.301407838 0.004016563 0.002398554 0.000000000 1.000000000 2 1 0 -78.301479871 -0.000072033 0.002100521 0.000832780 0.000000000 1.000000000 3 2 0 -78.301488388 -0.000008517 0.000077281 0.000046280 0.000000000 1.000000000 4 3 0 -78.301488408 -0.000000020 0.000022179 0.000011079 0.000000000 1.000000000 5 4 0 -78.301488409 -0.000000001 0.000002471 0.000001669 0.000000000 1.000000000 6 5 0 -78.301488409 0.000000000 0.000000403 0.000000219 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3014884092 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 325.44%, TOTAL = 95.72% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.70% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.63% NSERCH= 6 ENERGY= -78.3014884 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0009963 0.0006030 0.0016855 2 C 6.0 -0.0018668 -0.0059267 0.0002586 3 H 1.0 0.0011869 0.0017733 -0.0003506 4 H 1.0 0.0008245 -0.0001236 -0.0004486 5 H 1.0 0.0004930 -0.0010553 -0.0004335 6 H 1.0 -0.0001774 0.0026479 -0.0005015 7 H 1.0 -0.0003513 0.0005733 0.0013570 8 H 1.0 -0.0011052 0.0015081 -0.0015669 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5447504 -0.0035002 2 STRETCH 3 1 1.0864339 0.0011637 3 BEND 3 1 2 110.5756082 -0.0035274 4 STRETCH 4 1 1.0856440 0.0001305 5 BEND 4 1 2 110.8156925 -0.0019224 6 TORSION 4 1 2 3 119.6087771 -0.0000667 7 STRETCH 5 1 1.0854359 0.0001420 8 BEND 5 1 2 111.2363760 -0.0011992 9 TORSION 5 1 2 3 -120.5318338 -0.0020793 10 STRETCH 6 2 1.0850086 -0.0003239 11 BEND 6 2 1 111.2764602 -0.0000903 12 TORSION 6 2 1 3 -115.8704248 0.0051223 13 STRETCH 7 2 1.0854944 0.0004542 14 BEND 7 2 1 111.5412522 -0.0011745 15 TORSION 7 2 1 3 122.4489600 -0.0025309 16 STRETCH 8 2 1.0865278 0.0007234 17 BEND 8 2 1 110.1761146 -0.0029041 18 TORSION 8 2 1 3 2.5080252 -0.0035679 MAXIMUM GRADIENT = 0.0051223 RMS GRADIENT = 0.0021752 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003521395 PREDICTED ENERGY CHANGE WAS -0.0004564902 RATIO= 0.771 GDIIS STEP HAS LENGTH = 0.026061 RADIUS OF STEP TAKEN= 0.02606 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005126 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000012 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.62% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7738266844 -0.0051718716 0.0097406033 C 6.0 0.7740093177 0.0039476849 -0.0089202732 H 1.0 -1.1676479383 0.9919369398 0.1785325242 H 1.0 -1.1756300372 -0.3612017685 -0.9334043593 H 1.0 -1.1561043600 -0.6502690636 0.7942709597 H 1.0 1.1558647916 -0.3000400699 -0.9788984129 H 1.0 1.1864744447 -0.6663113498 0.7392538520 H 1.0 1.1548685160 1.0004615720 0.1904779754 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9252495 1.5479753 2 STRETCH 3 1 2.0508639 1.0852704 3 BEND 3 1 2 1.9383226 111.0577042 4 STRETCH 4 1 2.0507888 1.0852307 5 BEND 4 1 2 1.9408545 111.2027715 6 TORSION 4 1 2 3 2.0906272 119.7841134 7 STRETCH 5 1 2.0508313 1.0852532 8 BEND 5 1 2 1.9438194 111.3726454 9 TORSION 5 1 2 3 -2.0974543 -120.1752790 10 STRETCH 6 2 2.0519674 1.0858544 11 BEND 6 2 1 1.9398696 111.1463402 12 TORSION 6 2 1 3 -2.0407337 -116.9254265 13 STRETCH 7 2 2.0520191 1.0858818 14 BEND 7 2 1 1.9475105 111.5841294 15 TORSION 7 2 1 3 2.1371375 122.4489601 16 STRETCH 8 2 2.0508999 1.0852895 17 BEND 8 2 1 1.9327389 110.7377813 18 TORSION 8 2 1 3 0.0396674 2.2727730 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5479753 H 1 1.0852704 2 111.0577042 H 1 1.0852307 2 111.2027715 3 119.7841134 0 H 1 1.0852532 2 111.3726454 3 -120.1752790 0 H 2 1.0858544 1 111.1463402 3 -116.9254265 0 H 2 1.0858818 1 111.5841294 3 122.4489601 0 H 2 1.0852895 1 110.7377813 3 2.2727730 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5479753 * 1.0852704 * 1.0852307 * 2 C 1.5479753 * 0.0000000 2.1866171 * 2.1884009 * 3 H 1.0852704 * 2.1866171 * 0.0000000 1.7514142 * 4 H 1.0852307 * 2.1884009 * 1.7514142 * 0.0000000 5 H 1.0852532 * 2.1905375 * 1.7538836 * 1.7518000 * 6 H 2.1881644 * 1.0858544 * 2.8995797 * 2.3327406 * 7 H 2.1936443 * 1.0858818 * 2.9336135 * 2.9103977 * 8 H 2.1826199 * 1.0852895 * 2.3225628 * 2.9237753 * H H H H 1 C 1.0852532 * 2.1881644 * 2.1936443 * 2.1826199 * 2 C 2.1905375 * 1.0858544 * 1.0858818 * 1.0852895 * 3 H 1.7538836 * 2.8995797 * 2.9336135 * 2.3225628 * 4 H 1.7518000 * 2.3327406 * 2.9103977 * 2.9237753 * 5 H 0.0000000 2.9346195 * 2.3432797 * 2.9034588 * 6 H 2.9346195 * 0.0000000 1.7570256 * 1.7489273 * 7 H 2.3432797 * 1.7570256 * 0.0000000 1.7550743 * 8 H 2.9034588 * 1.7489273 * 1.7550743 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.61% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07810421E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 306.34%, TOTAL = 95.73% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301586215 -78.301586215 0.002109032 0.000853615 0.000000000 1.000000000 2 1 0 -78.301598203 -0.000011988 0.000906938 0.000276148 0.000000000 1.000000000 3 2 0 -78.301599397 -0.000001194 0.000041667 0.000021771 0.000000000 1.000000000 4 3 0 -78.301599403 -0.000000006 0.000017628 0.000005071 0.000000000 1.000000000 5 4 0 -78.301599404 0.000000000 0.000001457 0.000000776 0.000000000 1.000000000 6 5 0 -78.301599404 0.000000000 0.000000162 0.000000075 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3015994036 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.69% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.67% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.60% NSERCH= 7 ENERGY= -78.3015994 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003909 0.0005162 0.0002698 2 C 6.0 -0.0002614 -0.0016484 0.0011838 3 H 1.0 0.0000075 -0.0001126 -0.0002211 4 H 1.0 -0.0002430 0.0003683 0.0002718 5 H 1.0 -0.0003267 -0.0000930 -0.0005099 6 H 1.0 0.0002778 0.0008088 -0.0004980 7 H 1.0 0.0006738 0.0000686 0.0004869 8 H 1.0 -0.0005189 0.0000921 -0.0009833 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5479753 0.0001651 2 STRETCH 3 1 1.0852704 -0.0001406 3 BEND 3 1 2 111.0577042 0.0000901 4 STRETCH 4 1 1.0852307 -0.0002670 5 BEND 4 1 2 111.2027715 0.0007494 6 TORSION 4 1 2 3 119.7841134 -0.0004826 7 STRETCH 5 1 1.0852532 -0.0001983 8 BEND 5 1 2 111.3726454 0.0008663 9 TORSION 5 1 2 3 -120.1752790 -0.0007583 10 STRETCH 6 2 1.0858544 0.0003161 11 BEND 6 2 1 111.1463402 0.0003840 12 TORSION 6 2 1 3 -116.9254265 0.0017585 13 STRETCH 7 2 1.0858818 0.0005490 14 BEND 7 2 1 111.5841294 0.0010291 15 TORSION 7 2 1 3 122.4489601 -0.0007212 16 STRETCH 8 2 1.0852895 -0.0002782 17 BEND 8 2 1 110.7377813 -0.0008946 18 TORSION 8 2 1 3 2.2727730 -0.0018957 MAXIMUM GRADIENT = 0.0018957 RMS GRADIENT = 0.0007978 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001109944 PREDICTED ENERGY CHANGE WAS -0.0000964506 RATIO= 1.151 GDIIS STEP HAS LENGTH = 0.014341 RADIUS OF STEP TAKEN= 0.01434 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002340 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000012 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.58% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7742105320 -0.0053614108 0.0094911148 C 6.0 0.7740187619 0.0048743480 -0.0095978647 H 1.0 -1.1694477656 0.9909781878 0.1796742380 H 1.0 -1.1742897839 -0.3635777769 -0.9338401306 H 1.0 -1.1519344635 -0.6488453062 0.7978620802 H 1.0 1.1559164113 -0.3031991693 -0.9778600407 H 1.0 1.1811540857 -0.6672305728 0.7388900965 H 1.0 1.1608848899 0.9976740875 0.1965448788 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9260157 1.5483808 2 STRETCH 3 1 2.0509122 1.0852960 3 BEND 3 1 2 1.9390678 111.1004032 4 STRETCH 4 1 2.0512507 1.0854751 5 BEND 4 1 2 1.9390715 111.1006136 6 TORSION 4 1 2 3 2.0936169 119.9554116 7 STRETCH 5 1 2.0512676 1.0854841 8 BEND 5 1 2 1.9399391 111.1503230 9 TORSION 5 1 2 3 -2.0923387 -119.8821741 10 STRETCH 6 2 2.0512773 1.0854892 11 BEND 6 2 1 1.9400367 111.1559173 12 TORSION 6 2 1 3 -2.0467024 -117.2674120 13 STRETCH 7 2 2.0507825 1.0852274 14 BEND 7 2 1 1.9417749 111.2555039 15 TORSION 7 2 1 3 2.1371375 122.4489601 16 STRETCH 8 2 2.0508636 1.0852703 17 BEND 8 2 1 1.9392149 111.1088316 18 TORSION 8 2 1 3 0.0458543 2.6272591 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5483808 H 1 1.0852960 2 111.1004032 H 1 1.0854751 2 111.1006136 3 119.9554116 0 H 1 1.0854841 2 111.1503230 3 -119.8821741 0 H 2 1.0854892 1 111.1559173 3 -117.2674120 0 H 2 1.0852274 1 111.2555039 3 122.4489601 0 H 2 1.0852703 1 111.1088316 3 2.6272591 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5483808 * 1.0852960 * 1.0854751 * 2 C 1.5483808 * 0.0000000 2.1875299 * 2.1876670 * 3 H 1.0852960 * 2.1875299 * 0.0000000 1.7534992 * 4 H 1.0854751 * 2.1876670 * 1.7534992 * 0.0000000 5 H 1.0854841 * 2.1882954 * 1.7525650 * 1.7551837 * 6 H 2.1883692 * 1.0854892 * 2.9020853 * 2.3314039 * 7 H 2.1894165 * 1.0852274 * 2.9304791 * 2.9048833 * 8 H 2.1876160 * 1.0852703 * 2.3304033 * 2.9298153 * H H H H 1 C 1.0854841 * 2.1883692 * 2.1894165 * 2.1876160 * 2 C 2.1882954 * 1.0854892 * 1.0852274 * 1.0852703 * 3 H 1.7525650 * 2.9020853 * 2.9304791 * 2.3304033 * 4 H 1.7551837 * 2.3314039 * 2.9048833 * 2.9298153 * 5 H 0.0000000 2.9323772 * 2.3339061 * 2.9020238 * 6 H 2.9323772 * 0.0000000 1.7551031 * 1.7525761 * 7 H 2.3339061 * 1.7551031 * 0.0000000 1.7511301 * 8 H 2.9020238 * 1.7525761 * 1.7511301 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.57% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07814885E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 265.92%, TOTAL = 95.69% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301614818 -78.301614818 0.001526854 0.000873637 0.000000000 1.000000000 2 1 0 -78.301621929 -0.000007111 0.000761470 0.000304790 0.000000000 1.000000000 3 2 0 -78.301622738 -0.000000810 0.000033417 0.000018851 0.000000000 1.000000000 4 3 0 -78.301622741 -0.000000002 0.000013660 0.000004320 0.000000000 1.000000000 5 4 0 -78.301622741 0.000000000 0.000000722 0.000000380 0.000000000 1.000000000 6 5 0 -78.301622741 0.000000000 0.000000096 0.000000063 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016227409 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.64% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.62% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 249.32%, TOTAL = 95.74% NSERCH= 8 ENERGY= -78.3016227 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0004523 -0.0000851 -0.0001783 2 C 6.0 0.0000352 -0.0006725 -0.0000209 3 H 1.0 0.0000206 -0.0002105 0.0002479 4 H 1.0 0.0001100 0.0003082 -0.0002421 5 H 1.0 -0.0000096 0.0001066 0.0001439 6 H 1.0 0.0000241 0.0001569 -0.0001272 7 H 1.0 0.0001750 0.0006809 0.0002386 8 H 1.0 0.0000970 -0.0002846 -0.0000619 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5483808 0.0003301 2 STRETCH 3 1 1.0852960 -0.0001619 3 BEND 3 1 2 111.1004032 0.0000926 4 STRETCH 4 1 1.0854751 0.0000681 5 BEND 4 1 2 111.1006136 -0.0003068 6 TORSION 4 1 2 3 119.9554116 -0.0007128 7 STRETCH 5 1 1.0854841 0.0000446 8 BEND 5 1 2 111.1503230 -0.0000120 9 TORSION 5 1 2 3 -119.8821741 0.0003322 10 STRETCH 6 2 1.0854892 0.0000774 11 BEND 6 2 1 111.1559173 -0.0000028 12 TORSION 6 2 1 3 -117.2674120 0.0003599 13 STRETCH 7 2 1.0852274 -0.0001915 14 BEND 7 2 1 111.2555039 0.0005411 15 TORSION 7 2 1 3 122.4489601 -0.0012748 16 STRETCH 8 2 1.0852703 -0.0002375 17 BEND 8 2 1 111.1088316 0.0003988 18 TORSION 8 2 1 3 2.6272591 0.0000001 MAXIMUM GRADIENT = 0.0007128 RMS GRADIENT = 0.0002928 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000233374 PREDICTED ENERGY CHANGE WAS -0.0000213335 RATIO= 1.094 GDIIS STEP HAS LENGTH = 0.005192 RADIUS OF STEP TAKEN= 0.00519 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000281 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.72% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739423475 -0.0052332048 0.0093702818 C 6.0 0.7740272690 0.0050998183 -0.0097713786 H 1.0 -1.1695286600 0.9910374812 0.1804147357 H 1.0 -1.1758197401 -0.3654689602 -0.9322835582 H 1.0 -1.1513438565 -0.6493951423 0.7972241230 H 1.0 1.1562626710 -0.3041498796 -0.9773234941 H 1.0 1.1786427776 -0.6684131531 0.7390585604 H 1.0 1.1607756622 0.9979779417 0.1976854939 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9255274 1.5481224 2 STRETCH 3 1 2.0512888 1.0854953 3 BEND 3 1 2 1.9392955 111.1134449 4 STRETCH 4 1 2.0510165 1.0853512 5 BEND 4 1 2 1.9409143 111.2061979 6 TORSION 4 1 2 3 2.0968485 120.1405692 7 STRETCH 5 1 2.0511061 1.0853986 8 BEND 5 1 2 1.9397177 111.1376354 9 TORSION 5 1 2 3 -2.0923415 -119.8823347 10 STRETCH 6 2 2.0509374 1.0853093 11 BEND 6 2 1 1.9404329 111.1786132 12 TORSION 6 2 1 3 -2.0488829 -117.3923437 13 STRETCH 7 2 2.0510970 1.0853938 14 BEND 7 2 1 1.9391428 111.1046965 15 TORSION 7 2 1 3 2.1371375 122.4489601 16 STRETCH 8 2 2.0513929 1.0855504 17 BEND 8 2 1 1.9390386 111.0987253 18 TORSION 8 2 1 3 0.0462965 2.6525939 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5481224 H 1 1.0854953 2 111.1134449 H 1 1.0853512 2 111.2061979 3 120.1405692 0 H 1 1.0853986 2 111.1376354 3 -119.8823347 0 H 2 1.0853093 1 111.1786132 3 -117.3923437 0 H 2 1.0853938 1 111.1046965 3 122.4489601 0 H 2 1.0855504 1 111.0987253 3 2.6525939 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5481224 * 1.0854953 * 1.0853512 * 2 C 1.5481224 * 0.0000000 2.1876137 * 2.1886647 * 3 H 1.0854953 * 2.1876137 * 0.0000000 1.7544933 * 4 H 1.0853512 * 2.1886647 * 1.7544933 * 0.0000000 5 H 1.0853986 * 2.1878435 * 1.7526562 * 1.7528291 * 6 H 2.1882886 * 1.0853093 * 2.9029594 * 2.3333232 * 7 H 2.1874280 * 1.0853938 * 2.9291242 * 2.9032143 * 8 H 2.1874709 * 1.0855504 * 2.3303787 * 2.9318076 * H H H H 1 C 1.0853986 * 2.1882886 * 2.1874280 * 2.1874709 * 2 C 2.1878435 * 1.0853093 * 1.0853938 * 1.0855504 * 3 H 1.7526562 * 2.9029594 * 2.9291242 * 2.3303787 * 4 H 1.7528291 * 2.3333232 * 2.9032143 * 2.9318076 * 5 H 0.0000000 2.9314265 * 2.3307901 * 2.9015826 * 6 H 2.9314265 * 0.0000000 1.7547524 * 1.7539109 * 7 H 2.3307901 * 1.7547524 * 0.0000000 1.7522167 * 8 H 2.9015826 * 1.7539109 * 1.7522167 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.71% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07821350E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.66% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301624239 -78.301624239 0.000565720 0.000261745 0.000000000 1.000000000 2 1 0 -78.301624938 -0.000000699 0.000265685 0.000090088 0.000000000 1.000000000 3 2 0 -78.301625014 -0.000000076 0.000009572 0.000005202 0.000000000 1.000000000 4 3 0 -78.301625014 0.000000000 0.000004004 0.000001219 0.000000000 1.000000000 5 4 0 -78.301625014 0.000000000 0.000000317 0.000000158 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016250140 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.62% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.60% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 251.05%, TOTAL = 95.71% NSERCH= 9 ENERGY= -78.3016250 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000503 0.0000020 -0.0003599 2 C 6.0 0.0001629 -0.0004035 -0.0004848 3 H 1.0 0.0000205 -0.0000074 0.0004195 4 H 1.0 -0.0000739 -0.0000081 0.0001129 5 H 1.0 -0.0000998 -0.0000136 -0.0001650 6 H 1.0 -0.0000663 -0.0000177 0.0000657 7 H 1.0 -0.0000529 0.0004127 0.0003259 8 H 1.0 0.0000593 0.0000357 0.0000856 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5481224 0.0001032 2 STRETCH 3 1 1.0854953 0.0000518 3 BEND 3 1 2 111.1134449 -0.0000746 4 STRETCH 4 1 1.0853512 -0.0000679 5 BEND 4 1 2 111.2061979 0.0002198 6 TORSION 4 1 2 3 120.1405692 0.0000893 7 STRETCH 5 1 1.0853986 -0.0000770 8 BEND 5 1 2 111.1376354 0.0002762 9 TORSION 5 1 2 3 -119.8823347 -0.0002207 10 STRETCH 6 2 1.0853093 -0.0000769 11 BEND 6 2 1 111.1786132 -0.0000868 12 TORSION 6 2 1 3 -117.3923437 -0.0000696 13 STRETCH 7 2 1.0853938 -0.0000509 14 BEND 7 2 1 111.1046965 -0.0000788 15 TORSION 7 2 1 3 122.4489601 -0.0010039 16 STRETCH 8 2 1.0855504 0.0000701 17 BEND 8 2 1 111.0987253 0.0000731 18 TORSION 8 2 1 3 2.6525939 0.0001475 MAXIMUM GRADIENT = 0.0002762 RMS GRADIENT = 0.0001224 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000022731 PREDICTED ENERGY CHANGE WAS -0.0000028116 RATIO= 0.808 GDIIS STEP HAS LENGTH = 0.001437 RADIUS OF STEP TAKEN= 0.00144 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000018 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.70% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739164991 -0.0051866987 0.0093410952 C 6.0 0.7739307856 0.0050526166 -0.0097219701 H 1.0 -1.1697431170 0.9908990528 0.1805566809 H 1.0 -1.1753094961 -0.3652023538 -0.9326823477 H 1.0 -1.1506203236 -0.6493073074 0.7976704751 H 1.0 1.1563432695 -0.3042162857 -0.9773217366 H 1.0 1.1787639108 -0.6686338077 0.7389655392 H 1.0 1.1603956494 0.9980572718 0.1973464716 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9252933 1.5479985 2 STRETCH 3 1 2.0511846 1.0854401 3 BEND 3 1 2 1.9396067 111.1312777 4 STRETCH 4 1 2.0511458 1.0854196 5 BEND 4 1 2 1.9404307 111.1784877 6 TORSION 4 1 2 3 2.0967660 120.1358428 7 STRETCH 5 1 2.0512543 1.0854770 8 BEND 5 1 2 1.9389298 111.0924941 9 TORSION 5 1 2 3 -2.0917999 -119.8513050 10 STRETCH 6 2 2.0511459 1.0854197 11 BEND 6 2 1 1.9405400 111.1847521 12 TORSION 6 2 1 3 -2.0490765 -117.4034347 13 STRETCH 7 2 2.0512681 1.0854843 14 BEND 7 2 1 1.9394032 111.1196173 15 TORSION 7 2 1 3 2.1371375 122.4489601 16 STRETCH 8 2 2.0512807 1.0854910 17 BEND 8 2 1 1.9387371 111.0814507 18 TORSION 8 2 1 3 0.0456516 2.6156468 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5479985 H 1 1.0854401 2 111.1312777 H 1 1.0854196 2 111.1784877 3 120.1358428 0 H 1 1.0854770 2 111.0924941 3 -119.8513050 0 H 2 1.0854197 1 111.1847521 3 -117.4034347 0 H 2 1.0854843 1 111.1196173 3 122.4489601 0 H 2 1.0854910 1 111.0814507 3 2.6156468 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5479985 * 1.0854401 * 1.0854196 * 2 C 1.5479985 * 0.0000000 2.1876854 * 2.1882601 * 3 H 1.0854401 * 2.1876854 * 0.0000000 1.7545208 * 4 H 1.0854196 * 2.1882601 * 1.7545208 * 0.0000000 5 H 1.0854770 * 2.1872280 * 1.7525616 * 1.7536950 * 6 H 2.1883384 * 1.0854197 * 2.9032196 * 2.3328773 * 7 H 2.1875728 * 1.0854843 * 2.9293950 * 2.9031257 * 8 H 2.1871004 * 1.0854910 * 2.3302102 * 2.9310340 * H H H H 1 C 1.0854770 * 2.1883384 * 2.1875728 * 2.1871004 * 2 C 2.1872280 * 1.0854197 * 1.0854843 * 1.0854910 * 3 H 1.7525616 * 2.9032196 * 2.9293950 * 2.3302102 * 4 H 1.7536950 * 2.3328773 * 2.9031257 * 2.9310340 * 5 H 0.0000000 2.9311715 * 2.3302040 * 2.9008609 * 6 H 2.9311715 * 0.0000000 1.7546922 * 1.7537897 * 7 H 2.3302040 * 1.7546922 * 0.0000000 1.7525832 * 8 H 2.9008609 * 1.7537897 * 1.7525832 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.69% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07823909E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.4 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.63% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301625312 -78.301625312 0.000087689 0.000044293 0.000000000 1.000000000 2 1 0 -78.301625333 -0.000000022 0.000035986 0.000012767 0.000000000 1.000000000 3 2 0 -78.301625335 -0.000000002 0.000001916 0.000000754 0.000000000 1.000000000 4 3 0 -78.301625335 0.000000000 0.000000549 0.000000210 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016253350 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.60% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 854.09%, TOTAL = 95.76% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.69% NSERCH= 10 ENERGY= -78.3016253 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000270 0.0001347 -0.0004062 2 C 6.0 -0.0000033 -0.0003800 -0.0003418 3 H 1.0 -0.0000014 -0.0000729 0.0004260 4 H 1.0 0.0000040 0.0000413 -0.0000282 5 H 1.0 0.0000028 -0.0000048 0.0000014 6 H 1.0 -0.0000029 -0.0000449 -0.0000049 7 H 1.0 -0.0000041 0.0003064 0.0003375 8 H 1.0 -0.0000221 0.0000202 0.0000161 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5479985 -0.0000331 2 STRETCH 3 1 1.0854401 0.0000008 3 BEND 3 1 2 111.1312777 0.0000151 4 STRETCH 4 1 1.0854196 0.0000093 5 BEND 4 1 2 111.1784877 -0.0000176 6 TORSION 4 1 2 3 120.1358428 -0.0000928 7 STRETCH 5 1 1.0854770 0.0000029 8 BEND 5 1 2 111.0924941 -0.0000083 9 TORSION 5 1 2 3 -119.8513050 -0.0000054 10 STRETCH 6 2 1.0854197 0.0000162 11 BEND 6 2 1 111.1847521 -0.0000197 12 TORSION 6 2 1 3 -117.4034347 -0.0000788 13 STRETCH 7 2 1.0854843 0.0000411 14 BEND 7 2 1 111.1196173 -0.0000462 15 TORSION 7 2 1 3 122.4489601 -0.0008677 16 STRETCH 8 2 1.0854910 0.0000137 17 BEND 8 2 1 111.0814507 -0.0000596 18 TORSION 8 2 1 3 2.6156468 0.0000215 MAXIMUM GRADIENT = 0.0000928 RMS GRADIENT = 0.0000375 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000003210 PREDICTED ENERGY CHANGE WAS -0.0000003333 RATIO= 0.963 GDIIS STEP HAS LENGTH = 0.000475 RADIUS OF STEP TAKEN= 0.00048 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.68% NSERCH= 11 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739439138 -0.0051686124 0.0093287173 C 6.0 0.7739232511 0.0050330113 -0.0097117524 H 1.0 -1.1696821293 0.9909455128 0.1805515262 H 1.0 -1.1753022872 -0.3654465853 -0.9326112848 H 1.0 -1.1506246007 -0.6492759376 0.7976932135 H 1.0 1.1564383258 -0.3039830384 -0.9773384799 H 1.0 1.1788997142 -0.6685901306 0.7388833378 H 1.0 1.1605170036 0.9979648355 0.1973824898 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9253298 1.5480179 2 STRETCH 3 1 2.0511750 1.0854351 3 BEND 3 1 2 1.9395428 111.1276150 4 STRETCH 4 1 2.0511493 1.0854215 5 BEND 4 1 2 1.9404037 111.1769431 6 TORSION 4 1 2 3 2.0970596 120.1526634 7 STRETCH 5 1 2.0512724 1.0854866 8 BEND 5 1 2 1.9388770 111.0894687 9 TORSION 5 1 2 3 -2.0917606 -119.8490561 10 STRETCH 6 2 2.0511236 1.0854078 11 BEND 6 2 1 1.9406411 111.1905420 12 TORSION 6 2 1 3 -2.0488316 -117.3894041 13 STRETCH 7 2 2.0511745 1.0854348 14 BEND 7 2 1 1.9395912 111.1303902 15 TORSION 7 2 1 3 2.1371375 122.4489601 16 STRETCH 8 2 2.0512508 1.0854752 17 BEND 8 2 1 1.9388483 111.0878258 18 TORSION 8 2 1 3 0.0456750 2.6169852 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5480179 H 1 1.0854351 2 111.1276150 H 1 1.0854215 2 111.1769431 3 120.1526634 0 H 1 1.0854866 2 111.0894687 3 -119.8490561 0 H 2 1.0854078 1 111.1905420 3 -117.3894041 0 H 2 1.0854348 1 111.1303902 3 122.4489601 0 H 2 1.0854752 1 111.0878258 3 2.6169852 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5480179 * 1.0854351 * 1.0854215 * 2 C 1.5480179 * 0.0000000 2.1876530 * 2.1882593 * 3 H 1.0854351 * 2.1876530 * 0.0000000 1.7546973 * 4 H 1.0854215 * 2.1882593 * 1.7546973 * 0.0000000 5 H 1.0854866 * 2.1872145 * 1.7525848 * 1.7536025 * 6 H 2.1884190 * 1.0854078 * 2.9031682 * 2.3329793 * 7 H 2.1876874 * 1.0854348 * 2.9294419 * 2.9031117 * 8 H 2.1871854 * 1.0854752 * 2.3302705 * 2.9311821 * H H H H 1 C 1.0854866 * 2.1884190 * 2.1876874 * 2.1871854 * 2 C 2.1872145 * 1.0854078 * 1.0854348 * 1.0854752 * 3 H 1.7525848 * 2.9031682 * 2.9294419 * 2.3302705 * 4 H 1.7536025 * 2.3329793 * 2.9031117 * 2.9311821 * 5 H 0.0000000 2.9312973 * 2.3303466 * 2.9008879 * 6 H 2.9312973 * 0.0000000 1.7546681 * 1.7535833 * 7 H 2.3303466 * 1.7546681 * 0.0000000 1.7524173 * 8 H 2.9008879 * 1.7535833 * 1.7524173 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.67% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07823896E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.60% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301625366 -78.301625366 0.000048543 0.000024162 0.000000000 1.000000000 2 1 0 -78.301625373 -0.000000006 0.000021879 0.000008077 0.000000000 1.000000000 3 2 0 -78.301625373 -0.000000001 0.000000909 0.000000706 0.000000000 1.000000000 4 3 0 -78.301625373 0.000000000 0.000000261 0.000000106 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016253732 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 392.28%, TOTAL = 95.74% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.72% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.64% NSERCH= 11 ENERGY= -78.3016254 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000180 0.0001842 -0.0004363 2 C 6.0 -0.0000255 -0.0004343 -0.0003033 3 H 1.0 0.0000169 -0.0000697 0.0004480 4 H 1.0 0.0000085 0.0000061 -0.0000201 5 H 1.0 -0.0000019 -0.0000196 -0.0000060 6 H 1.0 0.0000132 -0.0000134 0.0000061 7 H 1.0 0.0000035 0.0003549 0.0003117 8 H 1.0 0.0000032 -0.0000082 0.0000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5480179 -0.0000064 2 STRETCH 3 1 1.0854351 0.0000005 3 BEND 3 1 2 111.1276150 -0.0000244 4 STRETCH 4 1 1.0854215 0.0000123 5 BEND 4 1 2 111.1769431 -0.0000291 6 TORSION 4 1 2 3 120.1526634 -0.0000244 7 STRETCH 5 1 1.0854866 0.0000079 8 BEND 5 1 2 111.0894687 -0.0000020 9 TORSION 5 1 2 3 -119.8490561 -0.0000364 10 STRETCH 6 2 1.0854078 0.0000031 11 BEND 6 2 1 111.1905420 0.0000263 12 TORSION 6 2 1 3 -117.3894041 -0.0000281 13 STRETCH 7 2 1.0854348 -0.0000039 14 BEND 7 2 1 111.1303902 0.0000076 15 TORSION 7 2 1 3 122.4489601 -0.0009037 16 STRETCH 8 2 1.0854752 -0.0000064 17 BEND 8 2 1 111.0878258 0.0000120 18 TORSION 8 2 1 3 2.6169852 0.0000034 MAXIMUM GRADIENT = 0.0000364 RMS GRADIENT = 0.0000173 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7739439138 -0.0051686124 0.0093287173 C 6.0 0.7739232511 0.0050330113 -0.0097117524 H 1.0 -1.1696821293 0.9909455128 0.1805515262 H 1.0 -1.1753022872 -0.3654465853 -0.9326112848 H 1.0 -1.1506246007 -0.6492759376 0.7976932135 H 1.0 1.1564383258 -0.3039830384 -0.9773384799 H 1.0 1.1788997142 -0.6685901306 0.7388833378 H 1.0 1.1605170036 0.9979648355 0.1973824898 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9253298 1.5480179 2 STRETCH 3 1 2.0511750 1.0854351 3 BEND 3 1 2 1.9395428 111.1276150 4 STRETCH 4 1 2.0511493 1.0854215 5 BEND 4 1 2 1.9404037 111.1769431 6 TORSION 4 1 2 3 2.0970596 120.1526634 7 STRETCH 5 1 2.0512724 1.0854866 8 BEND 5 1 2 1.9388770 111.0894687 9 TORSION 5 1 2 3 -2.0917606 -119.8490561 10 STRETCH 6 2 2.0511236 1.0854078 11 BEND 6 2 1 1.9406411 111.1905420 12 TORSION 6 2 1 3 -2.0488316 -117.3894041 13 STRETCH 7 2 2.0511745 1.0854348 14 BEND 7 2 1 1.9395912 111.1303902 15 TORSION 7 2 1 3 2.1371375 122.4489601 16 STRETCH 8 2 2.0512508 1.0854752 17 BEND 8 2 1 1.9388483 111.0878258 18 TORSION 8 2 1 3 0.0456750 2.6169852 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5480179 H 1 1.0854351 2 111.1276150 H 1 1.0854215 2 111.1769431 3 120.1526634 0 H 1 1.0854866 2 111.0894687 3 -119.8490561 0 H 2 1.0854078 1 111.1905420 3 -117.3894041 0 H 2 1.0854348 1 111.1303902 3 122.4489601 0 H 2 1.0854752 1 111.0878258 3 2.6169852 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5480179 * 1.0854351 * 1.0854215 * 2 C 1.5480179 * 0.0000000 2.1876530 * 2.1882593 * 3 H 1.0854351 * 2.1876530 * 0.0000000 1.7546973 * 4 H 1.0854215 * 2.1882593 * 1.7546973 * 0.0000000 5 H 1.0854866 * 2.1872145 * 1.7525848 * 1.7536025 * 6 H 2.1884190 * 1.0854078 * 2.9031682 * 2.3329793 * 7 H 2.1876874 * 1.0854348 * 2.9294419 * 2.9031117 * 8 H 2.1871854 * 1.0854752 * 2.3302705 * 2.9311821 * H H H H 1 C 1.0854866 * 2.1884190 * 2.1876874 * 2.1871854 * 2 C 2.1872145 * 1.0854078 * 1.0854348 * 1.0854752 * 3 H 1.7525848 * 2.9031682 * 2.9294419 * 2.3302705 * 4 H 1.7536025 * 2.3329793 * 2.9031117 * 2.9311821 * 5 H 0.0000000 2.9312973 * 2.3303466 * 2.9008879 * 6 H 2.9312973 * 0.0000000 1.7546681 * 1.7535833 * 7 H 2.3303466 * 1.7546681 * 0.0000000 1.7524173 * 8 H 2.9008879 * 1.7535833 * 1.7524173 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1451634255 ELECTRONIC ENERGY = -120.4467887987 TOTAL ENERGY = -78.3016253732 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0342 -11.0339 -0.9777 -0.8138 -0.5707 A A A A A 1 C 1 S -0.709910 0.692824 0.165277 0.145608 -0.000108 2 C 1 S -0.030925 0.022364 -0.455146 -0.436742 0.000404 3 C 1 X -0.002459 -0.003397 -0.055037 0.147953 -0.003950 4 C 1 Y -0.000015 -0.000024 -0.000356 0.001039 -0.134497 5 C 1 Z 0.000022 0.000050 0.000500 -0.002035 -0.375736 6 C 2 S 0.692087 0.710628 0.165278 -0.145605 -0.000117 7 C 2 S 0.030348 0.023142 -0.455146 0.436731 0.000436 8 C 2 X -0.002544 0.003334 0.055022 0.147989 -0.003498 9 C 2 Y -0.000010 0.000029 0.000238 0.001171 -0.133263 10 C 2 Z 0.000038 -0.000035 -0.000824 -0.001668 -0.376202 11 H 3 S 0.005115 -0.004827 -0.112676 -0.168748 -0.152996 12 H 4 S 0.005114 -0.004827 -0.112624 -0.168789 0.314693 13 H 5 S 0.005116 -0.004828 -0.112685 -0.168765 -0.161683 14 H 6 S -0.004990 -0.004955 -0.112622 0.168797 0.314635 15 H 7 S -0.004991 -0.004956 -0.112675 0.168752 -0.150263 16 H 8 S -0.004992 -0.004957 -0.112689 0.168768 -0.164374 6 7 8 9 10 -0.5704 -0.4709 -0.4588 -0.4584 0.6336 A A A A A 1 C 1 S -0.000052 -0.022690 0.000020 0.000104 0.000552 2 C 1 S 0.000176 0.096584 -0.000042 -0.000432 -0.003237 3 C 1 X -0.004242 0.539675 0.004618 0.002919 0.004994 4 C 1 Y 0.376199 0.002456 0.135915 -0.386571 -0.671793 5 C 1 Z -0.133682 -0.006966 0.386803 0.136903 0.247873 6 C 2 S 0.000053 -0.022707 -0.000072 0.000102 -0.000549 7 C 2 S -0.000179 0.096648 0.000263 -0.000427 0.003215 8 C 2 X -0.004269 -0.539673 -0.004059 -0.002906 0.004854 9 C 2 Y 0.375960 -0.002701 -0.135724 0.387437 -0.677360 10 C 2 Z -0.134073 0.006353 -0.386837 -0.134795 0.232660 11 H 3 S 0.275545 -0.144483 0.186360 -0.340339 0.616134 12 H 4 S -0.005825 -0.143194 -0.388610 0.008673 -0.006320 13 H 5 S -0.269732 -0.142704 0.202038 0.332843 -0.608323 14 H 6 S 0.008948 -0.143886 0.388320 0.009096 0.013560 15 H 7 S -0.276976 -0.144129 -0.186250 -0.340620 -0.619761 16 H 8 S 0.268020 -0.142340 -0.202651 0.332706 0.604742 11 12 13 14 15 0.6343 0.6788 0.7360 0.7895 0.8117 A A A A A 1 C 1 S 0.000162 -0.106700 -0.149459 0.172797 0.000207 2 C 1 S -0.001113 0.613961 0.968730 -1.105863 -0.001348 3 C 1 X 0.008544 0.964052 -0.444807 0.264986 -0.008368 4 C 1 Y 0.246350 0.003428 -0.001318 0.007883 0.803782 5 C 1 Z 0.672981 -0.013449 0.007008 0.009711 -0.289188 6 C 2 S 0.000354 0.106829 -0.149215 -0.172928 0.000262 7 C 2 S -0.002220 -0.614782 0.967233 1.106735 -0.001701 8 C 2 X 0.006010 0.963706 0.445495 0.265186 0.008317 9 C 2 Y 0.234615 0.004866 0.002625 -0.001722 -0.807115 10 C 2 Z 0.677078 -0.009672 -0.003331 -0.016874 0.279176 11 H 3 S -0.345411 0.035446 -0.522900 0.542126 -0.612373 12 H 4 S 0.707999 0.030739 -0.520180 0.561330 0.009777 13 H 5 S -0.360361 0.031498 -0.520869 0.543432 0.605017 14 H 6 S 0.707858 -0.031243 -0.519866 -0.561625 0.012948 15 H 7 S -0.338946 -0.034501 -0.522386 -0.542873 -0.613574 16 H 8 S -0.366409 -0.030647 -0.520346 -0.543792 0.603463 16 0.8125 A 1 C 1 S 0.003200 2 C 1 S -0.020515 3 C 1 X -0.005895 4 C 1 Y -0.291455 5 C 1 Z -0.803349 6 C 2 S -0.003228 7 C 2 S 0.020691 8 C 2 X 0.010177 9 C 2 Y 0.277373 10 C 2 Z 0.808418 11 H 3 S 0.354942 12 H 4 S -0.693247 13 H 5 S 0.366949 14 H 6 S 0.693247 15 H 7 S -0.352471 16 H 8 S -0.369743 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1160562586 TWO ELECTRON ENERGY = 67.6692674598 NUCLEAR REPULSION ENERGY = 42.1451634255 ------------------ TOTAL ENERGY = -78.3016253732 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6692674598 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.7933300483 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1451634255 ------------------ TOTAL POTENTIAL ENERGY = -155.9788991629 TOTAL KINETIC ENERGY = 77.6772737897 VIRIAL RATIO (V/T) = 2.0080377639 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.026845 0.976135 0.718458 0.577560 0.555821 2 0.975943 1.027038 0.718460 0.577579 0.555878 3 -0.000477 -0.000516 0.093870 0.140766 0.070031 4 -0.000477 -0.000516 0.093762 0.140834 0.295998 5 -0.000477 -0.000516 0.093907 0.140813 0.078103 6 -0.000452 -0.000541 0.093756 0.140849 0.295887 7 -0.000452 -0.000541 0.093870 0.140778 0.067555 8 -0.000452 -0.000542 0.093916 0.140821 0.080727 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.556071 0.837204 0.464597 0.464540 2 0.555826 0.837183 0.464512 0.464823 3 0.226715 0.055016 0.082035 0.273472 4 0.000100 0.054071 0.356917 0.000181 5 0.217362 0.053727 0.096516 0.261539 6 0.000237 0.054575 0.356359 0.000199 7 0.229078 0.054759 0.081950 0.273926 8 0.214612 0.053465 0.097114 0.261320 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18258 1.01237 3 C 1 X 0.96162 0.99726 4 C 1 Y 1.02054 1.04581 5 C 1 Z 1.02047 1.04573 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18258 1.01237 8 C 2 X 0.96162 0.99726 9 C 2 Y 1.02065 1.04595 10 C 2 Z 1.02037 1.04561 11 H 3 S 0.94091 0.97117 12 H 4 S 0.94087 0.97113 13 H 5 S 0.94097 0.97121 14 H 6 S 0.94087 0.97113 15 H 7 S 0.94092 0.97117 16 H 8 S 0.94098 0.97122 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7229956 2 0.3584528 4.7230171 3 0.3853352 -0.0200632 0.6239803 4 0.3853579 -0.0200364 -0.0222498 0.6237734 5 0.3852590 -0.0200777 -0.0223774 -0.0223090 0.6241879 6 -0.0200284 0.3853667 0.0012785 -0.0063345 0.0013892 7 -0.0200612 0.3853279 0.0013944 0.0012788 -0.0063841 8 -0.0200795 0.3852549 -0.0063852 0.0013896 0.0012852 6 7 8 6 0.6237586 7 -0.0222520 0.6240033 8 -0.0223103 -0.0223852 0.6242114 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.177231 -0.177231 6.086480 -0.086480 2 C 6.177242 -0.177242 6.086490 -0.086490 3 H 0.940913 0.059087 0.971167 0.028833 4 H 0.940870 0.059130 0.971129 0.028871 5 H 0.940973 0.059027 0.971212 0.028788 6 H 0.940868 0.059132 0.971128 0.028872 7 H 0.940922 0.059078 0.971174 0.028826 8 H 0.940981 0.059019 0.971219 0.028781 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.548 1.003 1 3 1.085 0.986 1 4 1.085 0.986 1 5 1.085 0.986 2 6 1.085 0.986 2 7 1.085 0.986 2 8 1.085 0.986 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) -0.000002 0.000368 0.001040 0.001103 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.61% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 4258.11%, TOTAL = 95.79% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3016253732 -1.801296515E-05 1.842299080E-04-4.362665788E-04-2.548754170E-05-4.342884943E-04 -3.032913558E-04 1.689885596E-05-6.974123195E-05 4.479509780E-04 8.507590480E-06 6.140212782E-06-2.014393538E-05-1.882886587E-06-1.964831881E-05-6.018539169E-06 1.320589581E-05-1.336528913E-05 6.056169031E-06 3.541898621E-06 3.549127897E-04 3.117271839E-04 3.229151315E-06-8.239576429E-06-1.392177545E-08 -1.855126376E-06 3.677917928E-04 1.039980888E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.78% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 62.44221 COORD 2= 0.00000 HAS ENERGY VALUE -78.3016253732 C -0.7739439138 -0.0051686124 0.0093287173 C 0.7739232511 0.0050330113 -0.0097117524 H -1.1696821293 0.9909455128 0.1805515262 H -1.1753022872 -0.3654465853 -0.9326112848 H -1.1506246007 -0.6492759376 0.7976932135 H 1.1564383258 -0.3039830384 -0.9773384799 H 1.1788997142 -0.6685901306 0.7388833378 H 1.1605170036 0.9979648355 0.1973824898 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.14964445 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.05944201 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00134747 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000597 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 2.1905660 125.5101840 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7667472504 -0.0011649057 -0.0016347212 C 6.0 0.7628446189 0.0645928279 0.0424408971 H 1.0 -1.2189688979 0.8814250800 0.5066849464 H 1.0 -1.1354276785 -0.0171412759 -1.0531765842 H 1.0 -1.1417338176 -0.9190458152 0.5069691718 H 1.0 1.2150646626 -0.8182299071 -0.4654758642 H 1.0 1.1897025106 -0.8647071687 0.4852892335 H 1.0 1.1378311862 0.9824737374 -0.4661629958 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 2.1905660 125.5101840 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 125.5101840 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.75% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05058010E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9098 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.70% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.022807770 -78.022807770 0.174699004 0.098052996 0.000000000 1.000000000 2 1 0 -78.102516234 -0.079708465 0.134710510 0.033420588 0.000000000 1.000000000 3 2 0 -78.119776137 -0.017259903 0.017099215 0.005397804 0.000000000 1.000000000 4 3 0 -78.120436596 -0.000660458 0.012751905 0.002632161 0.000000000 1.000000000 5 4 0 -78.120611007 -0.000174412 0.002453585 0.000545047 0.000000000 1.000000000 6 5 0 -78.120616385 -0.000005378 0.001421884 0.000216262 0.000000000 1.000000000 7 6 0 -78.120617529 -0.000001144 0.000197315 0.000063695 0.000000000 1.000000000 8 7 0 -78.120617593 -0.000000064 0.000060166 0.000019426 0.000000000 1.000000000 9 8 0 -78.120617601 -0.000000008 0.000009106 0.000004057 0.000000000 1.000000000 10 9 0 -78.120617601 0.000000000 0.000003204 0.000000941 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1206176010 AFTER 10 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.62% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 913.34%, TOTAL = 95.78% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.71% NSERCH= 0 ENERGY= -78.1206176 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0182093 0.0087858 0.0041749 2 C 6.0 0.0039444 0.0509598 0.0406095 3 H 1.0 -0.0104398 0.0186439 0.0098543 4 H 1.0 -0.0023537 -0.0016267 -0.0213938 5 H 1.0 -0.0061294 -0.0199701 0.0108290 6 H 1.0 0.0314434 -0.0185319 0.1569664 7 H 1.0 -0.0149634 -0.0666393 -0.1572530 8 H 1.0 -0.0197109 0.0283784 -0.0437874 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 0.0003625 2 STRETCH 3 1 1.1143870 0.0234974 3 BEND 3 1 2 110.9854990 0.0020901 4 STRETCH 4 1 1.1144150 0.0209888 5 BEND 4 1 2 110.9869450 -0.0101076 6 TORSION 4 1 2 3 119.9932530 0.0029917 7 STRETCH 5 1 1.1143600 0.0234541 8 BEND 5 1 2 110.9948120 -0.0039163 9 TORSION 5 1 2 3 -120.0061940 -0.0005877 10 STRETCH 6 2 1.1143870 -0.0441015 11 BEND 6 2 1 110.9854990 0.1148426 12 TORSION 6 2 1 3 179.9743770 -0.2852804 13 STRETCH 7 2 1.1144150 -0.0126511 14 BEND 7 2 1 110.9869450 -0.0401459 15 TORSION 7 2 1 3 125.5101840 0.3340850 16 STRETCH 8 2 1.1143600 0.0367270 17 BEND 8 2 1 110.9948120 -0.0741744 18 TORSION 8 2 1 3 -59.9938060 -0.0449028 MAXIMUM GRADIENT = 0.2852804 RMS GRADIENT = 0.0777573 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.338944 TRIM/QA LAMBDA FOR NON-TS MODES = -0.85168005 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01215823 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00007597 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.70% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665563555 -0.0052082662 -0.0038743412 C 6.0 0.7622602103 0.0633336297 0.0549247397 H 1.0 -1.2183307199 0.8939732879 0.4498829033 H 1.0 -1.1296967329 -0.0713659969 -1.0454201965 H 1.0 -1.1479167540 -0.8866152101 0.5403616460 H 1.0 1.1172365555 -0.7378630982 -0.6650256393 H 1.0 1.2241978809 -0.8311217166 0.5459847611 H 1.0 1.2056632370 0.9409040443 -0.4336317742 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8940805 1.5314814 2 STRETCH 3 1 2.0860070 1.1038674 3 BEND 3 1 2 1.9351167 110.8740170 4 STRETCH 4 1 2.0881820 1.1050183 5 BEND 4 1 2 1.9464969 111.5260558 6 TORSION 4 1 2 3 2.0915618 119.8376638 7 STRETCH 5 1 2.0859930 1.1038599 8 BEND 5 1 2 1.9408706 111.2036954 9 TORSION 5 1 2 3 -2.0939697 -119.9756267 10 STRETCH 6 2 2.1431968 1.1341309 11 BEND 6 2 1 1.8301544 104.8601231 12 TORSION 6 2 1 3 -2.8830895 -165.1888605 13 STRETCH 7 2 2.1166423 1.1200789 14 BEND 7 2 1 1.9744598 113.1282150 15 TORSION 7 2 1 3 2.1905660 125.5101840 16 STRETCH 8 2 2.0747640 1.0979178 17 BEND 8 2 1 2.0062744 114.9510564 18 TORSION 8 2 1 3 -1.0063310 -57.6585181 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5314814 H 1 1.1038674 2 110.8740170 H 1 1.1050183 2 111.5260558 3 119.8376638 0 H 1 1.1038599 2 111.2036954 3 -119.9756267 0 H 2 1.1341309 1 104.8601231 3 -165.1888605 0 H 2 1.1200789 1 113.1282150 3 125.5101840 0 H 2 1.0979178 1 114.9510564 3 -57.6585181 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5314814 * 1.1038674 * 1.1050183 * 2 C 1.5314814 * 0.0000000 2.1837341 * 2.1928073 * 3 H 1.1038674 * 2.1837341 * 0.0000000 1.7820402 * 4 H 1.1050183 * 2.1928073 * 1.7820402 * 0.0000000 5 H 1.1038599 * 2.1878820 * 1.7842757 * 1.7831622 * 6 H 2.1266358 * 1.1341309 * 3.0595401 2.3743689 * 7 H 2.2243157 * 1.1200789 * 2.9918446 * 2.9411934 * 8 H 2.2292308 * 1.0979178 * 2.5804161 * 2.6178010 * H H H H 1 C 1.1038599 * 2.1266358 * 2.2243157 * 2.2292308 * 2 C 2.1878820 * 1.1341309 * 1.1200789 * 1.0979178 * 3 H 1.7842757 * 3.0595401 2.9918446 * 2.5804161 * 4 H 1.7831622 * 2.3743689 * 2.9411934 * 2.6178010 * 5 H 0.0000000 2.5702150 * 2.3727703 * 3.1349368 6 H 2.5702150 * 0.0000000 1.2192966 * 1.6969448 * 7 H 2.3727703 * 1.2192966 * 0.0000000 2.0248623 * 8 H 3.1349368 1.6969448 * 2.0248623 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.69% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05742181E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9101 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.1 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.63% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.189609642 -78.189609642 0.076006035 0.020853209 0.000000000 1.000000000 2 1 0 -78.196238552 -0.006628909 0.045480074 0.007897088 0.000000000 1.000000000 3 2 0 -78.197252723 -0.001014171 0.001554260 0.000537195 0.000000000 1.000000000 4 3 0 -78.197256666 -0.000003943 0.000544124 0.000159728 0.000000000 1.000000000 5 4 0 -78.197257046 -0.000000379 0.000070659 0.000021700 0.000000000 1.000000000 6 5 0 -78.197257049 -0.000000004 0.000010467 0.000003190 0.000000000 1.000000000 7 6 0 -78.197257049 0.000000000 0.000001622 0.000000432 0.000000000 1.000000000 8 7 0 -78.197257049 0.000000000 0.000000196 0.000000096 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1972570494 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 265.54%, TOTAL = 95.75% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.73% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.66% NSERCH= 1 ENERGY= -78.1972570 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0195827 -0.0070463 -0.0076147 2 C 6.0 -0.0254571 0.1175097 0.0830461 3 H 1.0 -0.0044661 0.0128241 0.0049217 4 H 1.0 -0.0045784 -0.0026277 -0.0144424 5 H 1.0 -0.0057535 -0.0124334 0.0073756 6 H 1.0 0.0361342 -0.0382655 0.0612130 7 H 1.0 -0.0054331 -0.0729494 -0.0903650 8 H 1.0 -0.0100288 0.0029884 -0.0441342 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5314814 -0.0039861 2 STRETCH 3 1 1.1038674 0.0142971 3 BEND 3 1 2 110.8740170 -0.0031230 4 STRETCH 4 1 1.1050183 0.0152748 5 BEND 4 1 2 111.5260558 -0.0008128 6 TORSION 4 1 2 3 119.8376638 0.0033536 7 STRETCH 5 1 1.1038599 0.0155519 8 BEND 5 1 2 111.2036954 0.0008769 9 TORSION 5 1 2 3 -119.9756267 -0.0004505 10 STRETCH 6 2 1.1341309 -0.0005161 11 BEND 6 2 1 104.8601231 0.0816904 12 TORSION 6 2 1 3 -165.1888605 -0.1474108 13 STRETCH 7 2 1.1200789 0.0163967 14 BEND 7 2 1 113.1282150 -0.0428065 15 TORSION 7 2 1 3 125.5101840 0.2205602 16 STRETCH 8 2 1.0979178 0.0179775 17 BEND 8 2 1 114.9510564 -0.0438348 18 TORSION 8 2 1 3 -57.6585181 -0.0675051 MAXIMUM GRADIENT = 0.1474108 RMS GRADIENT = 0.0459616 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0766394484 PREDICTED ENERGY CHANGE WAS -0.0878018408 RATIO= 0.873 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.827884 TRIM/QA LAMBDA FOR NON-TS MODES = -0.19784429 TRIM/QA STEP HAS LENGTH = 0.424264 RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01847369 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006553 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.65% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7693122569 -0.0091700927 -0.0079003272 C 6.0 0.7665508705 0.0501532336 0.0572934237 H 1.0 -1.2257813100 0.9087500348 0.3610066598 H 1.0 -1.1100414198 -0.1429843395 -1.0321154431 H 1.0 -1.1479030405 -0.8299314075 0.5962963582 H 1.0 0.9016419116 -0.6397157347 -0.8062458904 H 1.0 1.3261354164 -0.7204919304 0.5755188787 H 1.0 1.2888277982 0.9363942016 -0.2825756504 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9071365 1.5383904 2 STRETCH 3 1 2.0588770 1.0895108 3 BEND 3 1 2 1.9513568 111.8045096 4 STRETCH 4 1 2.0553925 1.0876669 5 BEND 4 1 2 1.9362803 110.9406910 6 TORSION 4 1 2 3 2.0817071 119.2730293 7 STRETCH 5 1 2.0545362 1.0872138 8 BEND 5 1 2 1.9317960 110.6837584 9 TORSION 5 1 2 3 -2.0928731 -119.9127984 10 STRETCH 6 2 2.1041987 1.1134940 11 BEND 6 2 1 1.6352071 93.6904662 12 TORSION 6 2 1 3 -2.6379635 -151.1441724 13 STRETCH 7 2 2.0489254 1.0842446 14 BEND 7 2 1 2.1037783 120.5376171 15 TORSION 7 2 1 3 2.1905660 125.5101840 16 STRETCH 8 2 2.0472871 1.0833777 17 BEND 8 2 1 2.0938647 119.9696125 18 TORSION 8 2 1 3 -0.7892318 -45.2196495 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5383904 H 1 1.0895108 2 111.8045096 H 1 1.0876669 2 110.9406910 3 119.2730293 0 H 1 1.0872138 2 110.6837584 3 -119.9127984 0 H 2 1.1134940 1 93.6904662 3 -151.1441724 0 H 2 1.0842446 1 120.5376171 3 125.5101840 0 H 2 1.0833777 1 119.9696125 3 -45.2196495 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5383904 * 1.0895108 * 1.0876669 * 2 C 1.5383904 * 0.0000000 2.1906204 * 2.1784656 * 3 H 1.0895108 * 2.1906204 * 0.0000000 1.7493799 * 4 H 1.0876669 * 2.1784656 * 1.7493799 * 0.0000000 5 H 1.0872138 * 2.1749039 * 1.7562572 * 1.7677824 * 6 H 1.9562800 * 1.1134940 * 2.8785681 * 2.0843774 * 7 H 2.2885056 * 1.0842446 * 3.0352469 2.9753925 * 8 H 2.2815519 * 1.0833777 * 2.5958084 * 2.7352224 * H H H H 1 C 1.0872138 * 1.9562800 * 2.2885056 * 2.2815519 * 2 C 2.1749039 * 1.1134940 * 1.0842446 * 1.0833777 * 3 H 1.7562572 * 2.8785681 * 3.0352469 2.5958084 * 4 H 1.7677824 * 2.0843774 * 2.9753925 * 2.7352224 * 5 H 0.0000000 2.4907712 * 2.4765450 * 3.1352798 6 H 2.4907712 * 0.0000000 1.4477546 * 1.7053639 * 7 H 2.4765450 * 1.4477546 * 0.0000000 1.8662770 * 8 H 3.1352798 1.7053639 * 1.8662770 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.64% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07989861E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9099 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 307.60%, TOTAL = 95.76% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.242062543 -78.242062543 0.053422908 0.021251623 0.000000000 1.000000000 2 1 0 -78.248631528 -0.006568985 0.022036917 0.006606201 0.000000000 1.000000000 3 2 0 -78.249295670 -0.000664142 0.000756173 0.000435363 0.000000000 1.000000000 4 3 0 -78.249297936 -0.000002266 0.000265133 0.000140203 0.000000000 1.000000000 5 4 0 -78.249298146 -0.000000210 0.000065080 0.000017802 0.000000000 1.000000000 6 5 0 -78.249298149 -0.000000004 0.000010148 0.000004500 0.000000000 1.000000000 7 6 0 -78.249298150 0.000000000 0.000002024 0.000000521 0.000000000 1.000000000 8 7 0 -78.249298150 0.000000000 0.000000173 0.000000065 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2492981496 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.70% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.68% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.5 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 249.43%, TOTAL = 95.80% NSERCH= 2 ENERGY= -78.2492981 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0118888 -0.0250040 -0.0331889 2 C 6.0 -0.0113960 0.0927095 0.1039004 3 H 1.0 0.0015165 0.0027972 -0.0018260 4 H 1.0 -0.0021724 -0.0000070 -0.0023635 5 H 1.0 -0.0000578 0.0002919 0.0022613 6 H 1.0 -0.0075541 -0.0300890 0.0173279 7 H 1.0 0.0045039 -0.0336898 -0.0621361 8 H 1.0 0.0032711 -0.0070087 -0.0239750 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5383904 -0.0088232 2 STRETCH 3 1 1.0895108 0.0011030 3 BEND 3 1 2 111.8045096 -0.0043335 4 STRETCH 4 1 1.0876669 0.0029071 5 BEND 4 1 2 110.9406910 0.0027076 6 TORSION 4 1 2 3 119.2730293 -0.0006635 7 STRETCH 5 1 1.0872138 0.0010564 8 BEND 5 1 2 110.6837584 -0.0009280 9 TORSION 5 1 2 3 -119.9127984 0.0037871 10 STRETCH 6 2 1.1134940 0.0042871 11 BEND 6 2 1 93.6904662 -0.0173822 12 TORSION 6 2 1 3 -151.1441724 -0.0720108 13 STRETCH 7 2 1.0842446 -0.0034285 14 BEND 7 2 1 120.5376171 0.0054862 15 TORSION 7 2 1 3 125.5101840 0.1247512 16 STRETCH 8 2 1.0833777 0.0033648 17 BEND 8 2 1 119.9696125 0.0007056 18 TORSION 8 2 1 3 -45.2196495 -0.0442741 MAXIMUM GRADIENT = 0.0720108 RMS GRADIENT = 0.0206160 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0520411002 PREDICTED ENERGY CHANGE WAS -0.0574000388 RATIO= 0.907 NR STEP HAS LENGTH = 0.502449 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01712483 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00007721 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.78% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7827102795 -0.0045118485 0.0005596165 C 6.0 0.7769462012 0.0230513814 0.0384502257 H 1.0 -1.2458248083 0.9425040848 0.2564083788 H 1.0 -1.1089546965 -0.2513413200 -0.9953146694 H 1.0 -1.1668030718 -0.7484130885 0.6849435442 H 1.0 0.9875673773 -0.4361983243 -0.9183357666 H 1.0 1.3168343623 -0.6853113161 0.6304540330 H 1.0 1.2858127321 0.9580129930 -0.1226389728 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9486533 1.5603601 2 STRETCH 3 1 2.0499590 1.0847916 3 BEND 3 1 2 1.9884039 113.9271516 4 STRETCH 4 1 2.0345303 1.0766270 5 BEND 4 1 2 1.9064639 109.2323374 6 TORSION 4 1 2 3 2.0824090 119.3132476 7 STRETCH 5 1 2.0434378 1.0813407 8 BEND 5 1 2 1.9303150 110.5989013 9 TORSION 5 1 2 3 -2.1141290 -121.1306707 10 STRETCH 6 2 2.0446723 1.0819940 11 BEND 6 2 1 1.7371642 99.5321790 12 TORSION 6 2 1 3 -2.2917428 -131.3071904 13 STRETCH 7 2 2.0209695 1.0694510 14 BEND 7 2 1 2.1017333 120.4204482 15 TORSION 7 2 1 3 2.1905660 125.5101840 16 STRETCH 8 2 2.0344621 1.0765910 17 BEND 8 2 1 2.0761979 118.9573786 18 TORSION 8 2 1 3 -0.4577914 -26.2295156 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5603601 H 1 1.0847916 2 113.9271516 H 1 1.0766270 2 109.2323374 3 119.3132476 0 H 1 1.0813407 2 110.5989013 3 -121.1306707 0 H 2 1.0819940 1 99.5321790 3 -131.3071904 0 H 2 1.0694510 1 120.4204482 3 125.5101840 0 H 2 1.0765910 1 118.9573786 3 -26.2295156 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5603601 * 1.0847916 * 1.0766270 * 2 C 1.5603601 * 0.0000000 2.2325997 * 2.1680829 * 3 H 1.0847916 * 2.2325997 * 0.0000000 1.7351688 * 4 H 1.0766270 * 2.1680829 * 1.7351688 * 0.0000000 5 H 1.0813407 * 2.1888975 * 1.7461637 * 1.7531955 * 6 H 2.0407364 * 1.0819940 * 2.8755669 * 2.1060633 * 7 H 2.2952870 * 1.0694510 * 3.0589075 2.9522714 * 8 H 2.2848237 * 1.0765910 * 2.5599035 * 2.8211721 * H H H H 1 C 1.0813407 * 2.0407364 * 2.2952870 * 2.2848237 * 2 C 2.1888975 * 1.0819940 * 1.0694510 * 1.0765910 * 3 H 1.7461637 * 2.8755669 * 3.0589075 2.5599035 * 4 H 1.7531955 * 2.1060633 * 2.9522714 * 2.8211721 * 5 H 0.0000000 2.7035707 * 2.4850364 * 3.0950612 6 H 2.7035707 * 0.0000000 1.6028799 * 1.6327611 * 7 H 2.4850364 * 1.6028799 * 0.0000000 1.8079342 * 8 H 3.0950612 1.6327611 * 1.8079342 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.77% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08517490E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9085 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.72% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.271022945 -78.271022945 0.069271313 0.024279056 0.000000000 1.000000000 2 1 0 -78.278791347 -0.007768402 0.028305753 0.007362990 0.000000000 1.000000000 3 2 0 -78.279550812 -0.000759465 0.001151731 0.000376680 0.000000000 1.000000000 4 3 0 -78.279552579 -0.000001767 0.000456628 0.000090529 0.000000000 1.000000000 5 4 0 -78.279552715 -0.000000136 0.000019091 0.000007109 0.000000000 1.000000000 6 5 0 -78.279552715 -0.000000001 0.000004332 0.000001944 0.000000000 1.000000000 7 6 0 -78.279552715 0.000000000 0.000000833 0.000000373 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2795527155 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.66% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 901.84%, TOTAL = 95.83% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.76% NSERCH= 3 ENERGY= -78.2795527 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0112565 -0.0117683 -0.0255641 2 C 6.0 0.0056500 0.0281619 0.0789879 3 H 1.0 -0.0035403 -0.0027768 -0.0034993 4 H 1.0 0.0028158 0.0031742 0.0059831 5 H 1.0 0.0023708 0.0038158 -0.0014893 6 H 1.0 -0.0063958 0.0023647 0.0110555 7 H 1.0 0.0048287 -0.0076836 -0.0389308 8 H 1.0 0.0055273 -0.0152880 -0.0265429 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5603601 0.0103359 2 STRETCH 3 1 1.0847916 -0.0017380 3 BEND 3 1 2 113.9271516 0.0098176 4 STRETCH 4 1 1.0766270 -0.0071153 5 BEND 4 1 2 109.2323374 -0.0014483 6 TORSION 4 1 2 3 119.3132476 -0.0031374 7 STRETCH 5 1 1.0813407 -0.0044098 8 BEND 5 1 2 110.5989013 -0.0018545 9 TORSION 5 1 2 3 -121.1306707 0.0027914 10 STRETCH 6 2 1.0819940 -0.0120248 11 BEND 6 2 1 99.5321790 -0.0084826 12 TORSION 6 2 1 3 -131.3071904 -0.0053019 13 STRETCH 7 2 1.0694510 -0.0140235 14 BEND 7 2 1 120.4204482 0.0254190 15 TORSION 7 2 1 3 125.5101840 0.0614452 16 STRETCH 8 2 1.0765910 -0.0066927 17 BEND 8 2 1 118.9573786 0.0182536 18 TORSION 8 2 1 3 -26.2295156 -0.0517003 MAXIMUM GRADIENT = 0.0517003 RMS GRADIENT = 0.0157018 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0302545659 PREDICTED ENERGY CHANGE WAS -0.0212901105 RATIO= 1.421 NR STEP HAS LENGTH = 0.870427 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01880005 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00028510 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000016 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.74% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7787147139 -0.0029585925 0.0075038545 C 6.0 0.7788653625 0.0083465643 0.0088259667 H 1.0 -1.2017602174 0.9805337629 0.1658518230 H 1.0 -1.1213808042 -0.3688670576 -0.9481494110 H 1.0 -1.1620640263 -0.6755356422 0.7636817978 H 1.0 1.0211176386 -0.3109216630 -0.9982765710 H 1.0 1.2386232387 -0.6763930014 0.7057560754 H 1.0 1.2236704234 0.9870300195 0.1166999665 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9434784 1.5576217 2 STRETCH 3 1 2.0451855 1.0822656 3 BEND 3 1 2 1.9650927 112.5915164 4 STRETCH 4 1 2.0393133 1.0791581 5 BEND 4 1 2 1.8973018 108.7073846 6 TORSION 4 1 2 3 2.0937865 119.9651311 7 STRETCH 5 1 2.0450309 1.0821837 8 BEND 5 1 2 1.9370767 110.9863218 9 TORSION 5 1 2 3 -2.1359606 -122.3815262 10 STRETCH 6 2 2.0483044 1.0839160 11 BEND 6 2 1 1.7931898 102.7422100 12 TORSION 6 2 1 3 -2.0388105 -116.8152375 13 STRETCH 7 2 2.0405167 1.0797950 14 BEND 7 2 1 2.0061339 114.9430044 15 TORSION 7 2 1 3 2.1905660 125.5101840 16 STRETCH 8 2 2.0416999 1.0804211 17 BEND 8 2 1 2.0024180 114.7301006 18 TORSION 8 2 1 3 -0.0497450 -2.8501794 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5576217 H 1 1.0822656 2 112.5915164 H 1 1.0791581 2 108.7073846 3 119.9651311 0 H 1 1.0821837 2 110.9863218 3 -122.3815262 0 H 2 1.0839160 1 102.7422100 3 -116.8152375 0 H 2 1.0797950 1 114.9430044 3 125.5101840 0 H 2 1.0804211 1 114.7301006 3 -2.8501794 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5576217 * 1.0822656 * 1.0791581 * 2 C 1.5576217 * 0.0000000 2.2119409 * 2.1607933 * 3 H 1.0822656 * 2.2119409 * 0.0000000 1.7516684 * 4 H 1.0791581 * 2.1607933 * 1.7516684 * 0.0000000 5 H 1.0821837 * 2.1919647 * 1.7611196 * 1.7395594 * 6 H 2.0846659 * 1.0839160 * 2.8220982 * 2.1438680 * 7 H 2.2384643 * 1.0797950 * 2.9987288 * 2.8982054 * 8 H 2.2364140 * 1.0804211 * 2.4259373 * 2.9106058 * H H H H 1 C 1.0821837 * 2.0846659 * 2.2384643 * 2.2364140 * 2 C 2.1919647 * 1.0839160 * 1.0797950 * 1.0804211 * 3 H 1.7611196 * 2.8220982 * 2.9987288 * 2.4259373 * 4 H 1.7395594 * 2.1438680 * 2.8982054 * 2.9106058 * 5 H 0.0000000 2.8290852 * 2.4013862 * 2.9789997 * 6 H 2.8290852 * 0.0000000 1.7563044 * 1.7230435 * 7 H 2.4013862 * 1.7563044 * 0.0000000 1.7647059 * 8 H 2.9789997 * 1.7230435 * 1.7647059 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.73% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08191454E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9085 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.68% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.289173441 -78.289173441 0.068937261 0.026395856 0.000000000 1.000000000 2 1 0 -78.296633274 -0.007459833 0.029253135 0.008581523 0.000000000 1.000000000 3 2 0 -78.297418714 -0.000785440 0.001130069 0.000485956 0.000000000 1.000000000 4 3 0 -78.297420622 -0.000001908 0.000427843 0.000110557 0.000000000 1.000000000 5 4 0 -78.297420748 -0.000000126 0.000014351 0.000007832 0.000000000 1.000000000 6 5 0 -78.297420749 -0.000000001 0.000004400 0.000001807 0.000000000 1.000000000 7 6 0 -78.297420749 0.000000000 0.000000663 0.000000230 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2974207492 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 283.62%, TOTAL = 95.80% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.78% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.70% NSERCH= 4 ENERGY= -78.2974207 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0109866 0.0009707 -0.0121870 2 C 6.0 0.0123934 0.0020576 0.0300390 3 H 1.0 0.0003125 -0.0025005 -0.0018546 4 H 1.0 0.0043210 -0.0000313 0.0041700 5 H 1.0 0.0024585 -0.0006035 -0.0040343 6 H 1.0 -0.0154144 0.0037068 -0.0022568 7 H 1.0 0.0028898 0.0020942 -0.0057903 8 H 1.0 0.0040258 -0.0056940 -0.0080860 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5576217 0.0039220 2 STRETCH 3 1 1.0822656 -0.0026658 3 BEND 3 1 2 112.5915164 0.0016199 4 STRETCH 4 1 1.0791581 -0.0050542 5 BEND 4 1 2 108.7073846 -0.0058201 6 TORSION 4 1 2 3 119.9651311 0.0029743 7 STRETCH 5 1 1.0821837 -0.0033148 8 BEND 5 1 2 110.9863218 -0.0027673 9 TORSION 5 1 2 3 -122.3815262 -0.0059971 10 STRETCH 6 2 1.0839160 -0.0024401 11 BEND 6 2 1 102.7422100 -0.0311870 12 TORSION 6 2 1 3 -116.8152375 0.0086299 13 STRETCH 7 2 1.0797950 -0.0038348 14 BEND 7 2 1 114.9430044 0.0101655 15 TORSION 7 2 1 3 125.5101840 0.0048032 16 STRETCH 8 2 1.0804211 -0.0043078 17 BEND 8 2 1 114.7301006 0.0129918 18 TORSION 8 2 1 3 -2.8501794 -0.0137486 MAXIMUM GRADIENT = 0.0311870 RMS GRADIENT = 0.0097053 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0178680337 PREDICTED ENERGY CHANGE WAS -0.0195776389 RATIO= 0.913 GDIIS STEP HAS LENGTH = 0.287660 RADIUS OF STEP TAKEN= 0.28766 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00720715 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002397 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.69% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7757566059 -0.0050926311 0.0119879630 C 6.0 0.7757067565 0.0008825284 -0.0117924758 H 1.0 -1.1846219327 0.9914009867 0.1257096145 H 1.0 -1.1704143336 -0.4014277138 -0.9181854959 H 1.0 -1.1667368505 -0.6107654181 0.8222453029 H 1.0 1.1446309460 -0.2427552224 -1.0061707083 H 1.0 1.2042967402 -0.6633487585 0.7302385010 H 1.0 1.1734389781 0.9770251771 0.2438352222 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9322070 1.5516571 2 STRETCH 3 1 2.0467601 1.0830988 3 BEND 3 1 2 1.9557487 112.0561458 4 STRETCH 4 1 2.0510789 1.0853842 5 BEND 4 1 2 1.9303298 110.5997526 6 TORSION 4 1 2 3 2.0772043 119.0150383 7 STRETCH 5 1 2.0494792 1.0845377 8 BEND 5 1 2 1.9541788 111.9661963 9 TORSION 5 1 2 3 -2.1078458 -120.7706659 10 STRETCH 6 2 2.0564636 1.0882337 11 BEND 6 2 1 1.9306225 110.6165190 12 TORSION 6 2 1 3 -1.9210722 -110.0693293 13 STRETCH 7 2 2.0488523 1.0842060 14 BEND 7 2 1 1.9631947 112.4827686 15 TORSION 7 2 1 3 2.1905660 125.5101840 16 STRETCH 8 2 2.0496264 1.0846156 17 BEND 8 2 1 1.9460529 111.5006174 18 TORSION 8 2 1 3 0.1550838 8.8856480 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5516571 H 1 1.0830988 2 112.0561458 H 1 1.0853842 2 110.5997526 3 119.0150383 0 H 1 1.0845377 2 111.9661963 3 -120.7706659 0 H 2 1.0882337 1 110.6165190 3 -110.0693293 0 H 2 1.0842060 1 112.4827686 3 125.5101840 0 H 2 1.0846156 1 111.5006174 3 8.8856480 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5516571 * 1.0830988 * 1.0853842 * 2 C 1.5516571 * 0.0000000 2.2006640 * 2.1842136 * 3 H 1.0830988 * 2.2006640 * 0.0000000 1.7406581 * 4 H 1.0853842 * 2.1842136 * 1.7406581 * 0.0000000 5 H 1.0845377 * 2.2006407 * 1.7471173 * 1.7529789 * 6 H 2.1865541 * 1.0882337 * 2.8687477 * 2.3221441 * 7 H 2.2067615 * 1.0842060 * 2.9682628 * 2.9026121 * 8 H 2.1949196 * 1.0846156 * 2.3610615 * 2.9570379 * H H H H 1 C 1.0845377 * 2.1865541 * 2.2067615 * 2.1949196 * 2 C 2.2006407 * 1.0882337 * 1.0842060 * 1.0846156 * 3 H 1.7471173 * 2.8687477 * 2.9682628 * 2.3610615 * 4 H 1.7529789 * 2.3221441 * 2.9026121 * 2.9570379 * 5 H 0.0000000 2.9700097 * 2.3734006 * 2.8865308 * 6 H 2.9700097 * 0.0000000 1.7876174 * 1.7467710 * 7 H 2.3734006 * 1.7876174 * 0.0000000 1.7112472 * 8 H 2.8865308 * 1.7467710 * 1.7112472 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.68% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07614179E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9085 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 284.76%, TOTAL = 95.80% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.297576375 -78.297576375 0.037734598 0.014596164 0.000000000 1.000000000 2 1 0 -78.300539719 -0.002963344 0.016872053 0.004876944 0.000000000 1.000000000 3 2 0 -78.300877384 -0.000337665 0.000634760 0.000304103 0.000000000 1.000000000 4 3 0 -78.300878008 -0.000000624 0.000230876 0.000055376 0.000000000 1.000000000 5 4 0 -78.300878048 -0.000000040 0.000015255 0.000004859 0.000000000 1.000000000 6 5 0 -78.300878048 0.000000000 0.000002193 0.000001354 0.000000000 1.000000000 7 6 0 -78.300878048 0.000000000 0.000000461 0.000000209 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3008780484 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.75% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.2 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.73% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 252.44%, TOTAL = 95.84% NSERCH= 5 ENERGY= -78.3008780 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0013815 0.0020933 0.0023286 2 C 6.0 0.0002741 -0.0101074 -0.0023822 3 H 1.0 -0.0019335 -0.0033641 -0.0009742 4 H 1.0 -0.0001950 0.0019780 -0.0004191 5 H 1.0 -0.0013784 0.0009742 -0.0011385 6 H 1.0 -0.0012596 0.0038727 -0.0049588 7 H 1.0 0.0023951 0.0091263 0.0049374 8 H 1.0 0.0034788 -0.0045731 0.0026066 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5516571 0.0048782 2 STRETCH 3 1 1.0830988 -0.0024675 3 BEND 3 1 2 112.0561458 0.0063112 4 STRETCH 4 1 1.0853842 -0.0002922 5 BEND 4 1 2 110.5997526 0.0006218 6 TORSION 4 1 2 3 119.0150383 -0.0038152 7 STRETCH 5 1 1.0845377 -0.0008977 8 BEND 5 1 2 111.9661963 0.0037410 9 TORSION 5 1 2 3 -120.7706659 0.0001648 10 STRETCH 6 2 1.0882337 0.0032370 11 BEND 6 2 1 110.6165190 -0.0050718 12 TORSION 6 2 1 3 -110.0693293 0.0095490 13 STRETCH 7 2 1.0842060 -0.0012652 14 BEND 7 2 1 112.4827686 0.0062931 15 TORSION 7 2 1 3 125.5101840 -0.0191543 16 STRETCH 8 2 1.0846156 -0.0022257 17 BEND 8 2 1 111.5006174 0.0093329 18 TORSION 8 2 1 3 8.8856480 0.0071665 MAXIMUM GRADIENT = 0.0095490 RMS GRADIENT = 0.0047818 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0034572992 PREDICTED ENERGY CHANGE WAS -0.0039680869 RATIO= 0.871 GDIIS STEP HAS LENGTH = 0.078023 RADIUS OF STEP TAKEN= 0.07802 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00052699 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000014 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.78% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7724033804 -0.0051584136 0.0111041479 C 6.0 0.7721426368 0.0018210181 -0.0097952237 H 1.0 -1.1583439922 1.0017357453 0.1425578039 H 1.0 -1.1668565045 -0.3960181988 -0.9217769644 H 1.0 -1.1503795076 -0.6261479421 0.8170469754 H 1.0 1.1478144812 -0.2582555713 -0.9947747158 H 1.0 1.1871351124 -0.6798199375 0.7267986697 H 1.0 1.1437350401 0.9982437793 0.2145631644 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9190659 1.5447032 2 STRETCH 3 1 2.0528255 1.0863085 3 BEND 3 1 2 1.9312409 110.6519527 4 STRETCH 4 1 2.0515776 1.0856481 5 BEND 4 1 2 1.9318905 110.6891748 6 TORSION 4 1 2 3 2.0884819 119.6611985 7 STRETCH 5 1 2.0510605 1.0853745 8 BEND 5 1 2 1.9399659 111.1518558 9 TORSION 5 1 2 3 -2.1045532 -120.5820137 10 STRETCH 6 2 2.0518578 1.0857964 11 BEND 6 2 1 1.9360041 110.9248651 12 TORSION 6 2 1 3 -1.9564145 -112.0942930 13 STRETCH 7 2 2.0522667 1.0860128 14 BEND 7 2 1 1.9498844 111.7201480 15 TORSION 7 2 1 3 2.1905660 125.5101840 16 STRETCH 8 2 2.0538775 1.0868652 17 BEND 8 2 1 1.9211270 110.0724666 18 TORSION 8 2 1 3 0.1021238 5.8512617 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5447032 H 1 1.0863085 2 110.6519527 H 1 1.0856481 2 110.6891748 3 119.6611985 0 H 1 1.0853745 2 111.1518558 3 -120.5820137 0 H 2 1.0857964 1 110.9248651 3 -112.0942930 0 H 2 1.0860128 1 111.7201480 3 125.5101840 0 H 2 1.0868652 1 110.0724666 3 5.8512617 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5447032 * 1.0863085 * 1.0856481 * 2 C 1.5447032 * 0.0000000 2.1794081 * 2.1793817 * 3 H 1.0863085 * 2.1794081 * 0.0000000 1.7568714 * 4 H 1.0856481 * 2.1793817 * 1.7568714 * 0.0000000 5 H 1.0853745 * 2.1849724 * 1.7621023 * 1.7540638 * 6 H 2.1824498 * 1.0857964 * 2.8634717 * 2.3199157 * 7 H 2.1925277 * 1.0860128 * 2.9445270 * 2.8878403 * 8 H 2.1725096 * 1.0868652 * 2.3032075 * 2.9281511 * H H H H 1 C 1.0853745 * 2.1824498 * 2.1925277 * 2.1725096 * 2 C 2.1849724 * 1.0857964 * 1.0860128 * 1.0868652 * 3 H 1.7621023 * 2.8634717 * 2.9445270 * 2.3032075 * 4 H 1.7540638 * 2.3199157 * 2.8878403 * 2.9281511 * 5 H 0.0000000 2.9495319 * 2.3398718 * 2.8748212 * 6 H 2.9495319 * 0.0000000 1.7728727 * 1.7439339 * 7 H 2.3398718 * 1.7728727 * 0.0000000 1.7550403 * 8 H 2.8748212 * 1.7439339 * 1.7550403 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.77% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07961906E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 8.6 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301388077 -78.301388077 0.005726785 0.002657607 0.000000000 1.000000000 2 1 0 -78.301490359 -0.000102282 0.002735126 0.000894632 0.000000000 1.000000000 3 2 0 -78.301501684 -0.000011325 0.000070877 0.000050296 0.000000000 1.000000000 4 3 0 -78.301501708 -0.000000025 0.000024142 0.000011884 0.000000000 1.000000000 5 4 0 -78.301501710 -0.000000001 0.000002880 0.000001300 0.000000000 1.000000000 6 5 0 -78.301501710 0.000000000 0.000000436 0.000000207 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3015017099 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 252.47%, TOTAL = 95.48% NSERCH= 6 ENERGY= -78.3015017 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0006869 0.0013727 0.0013285 2 C 6.0 -0.0016736 -0.0078541 0.0005064 3 H 1.0 0.0011365 0.0016244 -0.0001863 4 H 1.0 0.0010583 -0.0000321 -0.0006154 5 H 1.0 0.0007550 -0.0012576 -0.0005344 6 H 1.0 -0.0009079 0.0032257 -0.0017342 7 H 1.0 -0.0000929 0.0012895 0.0027785 8 H 1.0 -0.0009621 0.0016315 -0.0015431 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5447032 -0.0036440 2 STRETCH 3 1 1.0863085 0.0010793 3 BEND 3 1 2 110.6519527 -0.0033497 4 STRETCH 4 1 1.0856481 0.0001558 5 BEND 4 1 2 110.6891748 -0.0024593 6 TORSION 4 1 2 3 119.6611985 -0.0003764 7 STRETCH 5 1 1.0853745 0.0000598 8 BEND 5 1 2 111.1518558 -0.0017110 9 TORSION 5 1 2 3 -120.5820137 -0.0025215 10 STRETCH 6 2 1.0857964 0.0004864 11 BEND 6 2 1 110.9248651 -0.0022923 12 TORSION 6 2 1 3 -112.0942930 0.0068440 13 STRETCH 7 2 1.0860128 0.0010397 14 BEND 7 2 1 111.7201480 -0.0011254 15 TORSION 7 2 1 3 125.5101840 -0.0053960 16 STRETCH 8 2 1.0868652 0.0008483 17 BEND 8 2 1 110.0724666 -0.0026785 18 TORSION 8 2 1 3 5.8512617 -0.0036339 MAXIMUM GRADIENT = 0.0068440 RMS GRADIENT = 0.0025489 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0006236615 PREDICTED ENERGY CHANGE WAS -0.0007096959 RATIO= 0.879 GDIIS STEP HAS LENGTH = 0.033173 RADIUS OF STEP TAKEN= 0.03317 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007604 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000027 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7737114009 -0.0055064062 0.0102919648 C 6.0 0.7738713032 0.0038323349 -0.0092729402 H 1.0 -1.1684258451 0.9958535424 0.1488448875 H 1.0 -1.1763189125 -0.3920345101 -0.9204432356 H 1.0 -1.1552032145 -0.6258074692 0.8149304774 H 1.0 1.1528225214 -0.2719400965 -0.9893788211 H 1.0 1.1915398276 -0.6824276583 0.7217576173 H 1.0 1.1536816938 0.9962891493 0.2121557915 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9247944 1.5477345 2 STRETCH 3 1 2.0507823 1.0852272 3 BEND 3 1 2 1.9387712 111.0834091 4 STRETCH 4 1 2.0508229 1.0852487 5 BEND 4 1 2 1.9414805 111.2386379 6 TORSION 4 1 2 3 2.0926343 119.8991109 7 STRETCH 5 1 2.0508122 1.0852431 8 BEND 5 1 2 1.9436918 111.3653344 9 TORSION 5 1 2 3 -2.0963570 -120.1124090 10 STRETCH 6 2 2.0529959 1.0863986 11 BEND 6 2 1 1.9376203 111.0174650 12 TORSION 6 2 1 3 -1.9808902 -113.4966493 13 STRETCH 7 2 2.0525988 1.0861885 14 BEND 7 2 1 1.9521413 111.8494556 15 TORSION 7 2 1 3 2.1905660 125.5101841 16 STRETCH 8 2 2.0512515 1.0854755 17 BEND 8 2 1 1.9313646 110.6590427 18 TORSION 8 2 1 3 0.0923263 5.2899061 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5477345 H 1 1.0852272 2 111.0834091 H 1 1.0852487 2 111.2386379 3 119.8991109 0 H 1 1.0852431 2 111.3653344 3 -120.1124090 0 H 2 1.0863986 1 111.0174650 3 -113.4966493 0 H 2 1.0861885 1 111.8494556 3 125.5101841 0 H 2 1.0854755 1 110.6590427 3 5.2899061 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5477345 * 1.0852272 * 1.0852487 * 2 C 1.5477345 * 0.0000000 2.1866928 * 2.1886488 * 3 H 1.0852272 * 2.1866928 * 0.0000000 1.7520481 * 4 H 1.0852487 * 2.1886488 * 1.7520481 * 0.0000000 5 H 1.0852431 * 2.1902251 * 1.7531769 * 1.7511761 * 6 H 2.1867468 * 1.0863986 * 2.8794180 * 2.3332541 * 7 H 2.1969566 * 1.0861885 * 2.9519984 * 2.8961883 * 8 H 2.1815562 * 1.0854755 * 2.3229705 * 2.9392390 * H H H H 1 C 1.0852431 * 2.1867468 * 2.1969566 * 2.1815562 * 2 C 2.1902251 * 1.0863986 * 1.0861885 * 1.0854755 * 3 H 1.7531769 * 2.8794180 * 2.9519984 * 2.3229705 * 4 H 1.7511761 * 2.3332541 * 2.8961883 * 2.9392390 * 5 H 0.0000000 2.9508875 * 2.3492743 * 2.8853915 * 6 H 2.9508875 * 0.0000000 1.7601099 * 1.7470236 * 7 H 2.3492743 * 1.7601099 * 0.0000000 1.7547699 * 8 H 2.8853915 * 1.7470236 * 1.7547699 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07790078E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301634549 -78.301634549 0.002747651 0.000970902 0.000000000 1.000000000 2 1 0 -78.301650788 -0.000016238 0.001171144 0.000308835 0.000000000 1.000000000 3 2 0 -78.301652329 -0.000001541 0.000039483 0.000023125 0.000000000 1.000000000 4 3 0 -78.301652336 -0.000000007 0.000017276 0.000005940 0.000000000 1.000000000 5 4 0 -78.301652336 0.000000000 0.000001402 0.000000609 0.000000000 1.000000000 6 5 0 -78.301652336 0.000000000 0.000000207 0.000000087 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3016523363 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 915.34%, TOTAL = 95.52% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% NSERCH= 7 ENERGY= -78.3016523 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0005426 0.0010830 -0.0003269 2 C 6.0 -0.0007342 -0.0028009 0.0021129 3 H 1.0 -0.0000753 -0.0002366 0.0001292 4 H 1.0 -0.0003469 0.0004151 0.0002639 5 H 1.0 -0.0003559 -0.0001930 -0.0006950 6 H 1.0 0.0002241 0.0011320 -0.0010889 7 H 1.0 0.0011571 0.0003739 0.0010197 8 H 1.0 -0.0004115 0.0002265 -0.0014150 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5477345 0.0002211 2 STRETCH 3 1 1.0852272 -0.0001744 3 BEND 3 1 2 111.0834091 0.0003101 4 STRETCH 4 1 1.0852487 -0.0002455 5 BEND 4 1 2 111.2386379 0.0009607 6 TORSION 4 1 2 3 119.8991109 -0.0005493 7 STRETCH 5 1 1.0852431 -0.0002798 8 BEND 5 1 2 111.3653344 0.0009914 9 TORSION 5 1 2 3 -120.1124090 -0.0011052 10 STRETCH 6 2 1.0863986 0.0007732 11 BEND 6 2 1 111.0174650 -0.0000717 12 TORSION 6 2 1 3 -113.4966493 0.0026542 13 STRETCH 7 2 1.0861885 0.0008950 14 BEND 7 2 1 111.8494556 0.0017985 15 TORSION 7 2 1 3 125.5101841 -0.0018566 16 STRETCH 8 2 1.0854755 -0.0002255 17 BEND 8 2 1 110.6590427 -0.0006854 18 TORSION 8 2 1 3 5.2899061 -0.0027550 MAXIMUM GRADIENT = 0.0027550 RMS GRADIENT = 0.0011435 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001506264 PREDICTED ENERGY CHANGE WAS -0.0001261873 RATIO= 1.194 GDIIS STEP HAS LENGTH = 0.019994 RADIUS OF STEP TAKEN= 0.01999 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004153 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000025 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7740766251 -0.0059193978 0.0099833508 C 6.0 0.7738264797 0.0050825371 -0.0104634169 H 1.0 -1.1693264293 0.9949346588 0.1506651057 H 1.0 -1.1755529284 -0.3950825099 -0.9202612733 H 1.0 -1.1500148787 -0.6228224281 0.8202239124 H 1.0 1.1556578441 -0.2758320837 -0.9868674066 H 1.0 1.1830207291 -0.6839619922 0.7210571236 H 1.0 1.1591941017 0.9927287901 0.2208986724 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9254420 1.5480772 2 STRETCH 3 1 2.0507861 1.0852293 3 BEND 3 1 2 1.9383413 111.0587775 4 STRETCH 4 1 2.0510156 1.0853507 5 BEND 4 1 2 1.9402338 111.1672105 6 TORSION 4 1 2 3 2.0966415 120.1287084 7 STRETCH 5 1 2.0513660 1.0855361 8 BEND 5 1 2 1.9392506 111.1108733 9 TORSION 5 1 2 3 -2.0882385 -119.6472508 10 STRETCH 6 2 2.0510912 1.0853907 11 BEND 6 2 1 1.9409882 111.2104326 12 TORSION 6 2 1 3 -1.9891384 -113.9692323 13 STRETCH 7 2 2.0504570 1.0850551 14 BEND 7 2 1 1.9429886 111.3250459 15 TORSION 7 2 1 3 2.1905660 125.5101841 16 STRETCH 8 2 2.0505764 1.0851183 17 BEND 8 2 1 1.9377260 111.0235242 18 TORSION 8 2 1 3 0.1014518 5.8127623 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5480772 H 1 1.0852293 2 111.0587775 H 1 1.0853507 2 111.1672105 3 120.1287084 0 H 1 1.0855361 2 111.1108733 3 -119.6472508 0 H 2 1.0853907 1 111.2104326 3 -113.9692323 0 H 2 1.0850551 1 111.3250459 3 125.5101841 0 H 2 1.0851183 1 111.0235242 3 5.8127623 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5480772 * 1.0852293 * 1.0853507 * 2 C 1.5480772 * 0.0000000 2.1866899 * 2.1881372 * 3 H 1.0852293 * 2.1866899 * 0.0000000 1.7547278 * 4 H 1.0853507 * 2.1881372 * 1.7547278 * 0.0000000 5 H 1.0855361 * 2.1875721 * 1.7509483 * 1.7555074 * 6 H 2.1887072 * 1.0853907 * 2.8834667 * 2.3352089 * 7 H 2.1898853 * 1.0850551 * 2.9457729 * 2.8879486 * 8 H 2.1861654 * 1.0851183 * 2.3295805 * 2.9460669 * H H H H 1 C 1.0855361 * 2.1887072 * 2.1898853 * 2.1861654 * 2 C 2.1875721 * 1.0853907 * 1.0850551 * 1.0851183 * 3 H 1.7509483 * 2.8834667 * 2.9457729 * 2.3295805 * 4 H 1.7555074 * 2.3352089 * 2.8879486 * 2.9460669 * 5 H 0.0000000 2.9499336 * 2.3359425 * 2.8812571 * 6 H 2.9499336 * 0.0000000 1.7562246 * 1.7515588 * 7 H 2.3359425 * 1.7562246 * 0.0000000 1.7498623 * 8 H 2.8812571 * 1.7515588 * 1.7498623 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07832192E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301686476 -78.301686476 0.002269884 0.001176629 0.000000000 1.000000000 2 1 0 -78.301699815 -0.000013339 0.001115608 0.000412644 0.000000000 1.000000000 3 2 0 -78.301701301 -0.000001486 0.000046773 0.000026208 0.000000000 1.000000000 4 3 0 -78.301701307 -0.000000005 0.000019155 0.000006119 0.000000000 1.000000000 5 4 0 -78.301701307 0.000000000 0.000000630 0.000000391 0.000000000 1.000000000 6 5 0 -78.301701307 0.000000000 0.000000178 0.000000093 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3017013069 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 272.55%, TOTAL = 95.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% NSERCH= 8 ENERGY= -78.3017013 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0004575 0.0000436 -0.0009213 2 C 6.0 -0.0000367 -0.0013049 -0.0000207 3 H 1.0 0.0000698 -0.0003462 0.0008343 4 H 1.0 0.0001323 0.0003946 -0.0002126 5 H 1.0 -0.0000450 0.0001857 0.0001690 6 H 1.0 0.0000639 0.0002821 -0.0000490 7 H 1.0 0.0002384 0.0011784 0.0004770 8 H 1.0 0.0000348 -0.0004334 -0.0002766 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5480772 0.0002967 2 STRETCH 3 1 1.0852293 -0.0002365 3 BEND 3 1 2 111.0587775 0.0000631 4 STRETCH 4 1 1.0853507 -0.0000082 5 BEND 4 1 2 111.1672105 -0.0002969 6 TORSION 4 1 2 3 120.1287084 -0.0008498 7 STRETCH 5 1 1.0855361 0.0000362 8 BEND 5 1 2 111.1108733 0.0000723 9 TORSION 5 1 2 3 -119.6472508 0.0004786 10 STRETCH 6 2 1.0853907 -0.0000065 11 BEND 6 2 1 111.2104326 0.0001515 12 TORSION 6 2 1 3 -113.9692323 0.0005427 13 STRETCH 7 2 1.0850551 -0.0003369 14 BEND 7 2 1 111.3250459 0.0007989 15 TORSION 7 2 1 3 125.5101841 -0.0022663 16 STRETCH 8 2 1.0851183 -0.0004411 17 BEND 8 2 1 111.0235242 0.0004253 18 TORSION 8 2 1 3 5.8127623 -0.0003202 MAXIMUM GRADIENT = 0.0008498 RMS GRADIENT = 0.0003902 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000489705 PREDICTED ENERGY CHANGE WAS -0.0000446448 RATIO= 1.097 GDIIS STEP HAS LENGTH = 0.007269 RADIUS OF STEP TAKEN= 0.00727 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000587 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7738204132 -0.0057486357 0.0098475976 C 6.0 0.7739386653 0.0053968103 -0.0108219928 H 1.0 -1.1696738399 0.9950943307 0.1513076957 H 1.0 -1.1775380295 -0.3978579548 -0.9180985756 H 1.0 -1.1489539830 -0.6234810853 0.8196911610 H 1.0 1.1561943734 -0.2770500421 -0.9864086910 H 1.0 1.1793044588 -0.6854618267 0.7216071405 H 1.0 1.1592590122 0.9929457806 0.2235032962 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9251774 1.5479372 2 STRETCH 3 1 2.0513737 1.0855402 3 BEND 3 1 2 1.9387641 111.0830014 4 STRETCH 4 1 2.0508724 1.0852750 5 BEND 4 1 2 1.9424289 111.2929794 6 TORSION 4 1 2 3 2.1008151 120.3678416 7 STRETCH 5 1 2.0511714 1.0854332 8 BEND 5 1 2 1.9386654 111.0773443 9 TORSION 5 1 2 3 -2.0884365 -119.6585960 10 STRETCH 6 2 2.0507360 1.0852028 11 BEND 6 2 1 1.9415664 111.2435582 12 TORSION 6 2 1 3 -1.9915682 -114.1084547 13 STRETCH 7 2 2.0510795 1.0853845 14 BEND 7 2 1 1.9388927 111.0903674 15 TORSION 7 2 1 3 2.1905660 125.5101841 16 STRETCH 8 2 2.0515787 1.0856487 17 BEND 8 2 1 1.9375088 111.0110752 18 TORSION 8 2 1 3 0.1036846 5.9406909 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5479372 H 1 1.0855402 2 111.0830014 H 1 1.0852750 2 111.2929794 3 120.3678416 0 H 1 1.0854332 2 111.0773443 3 -119.6585960 0 H 2 1.0852028 1 111.2435582 3 -114.1084547 0 H 2 1.0853845 1 111.0903674 3 125.5101841 0 H 2 1.0856487 1 111.0110752 3 5.9406909 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5479372 * 1.0855402 * 1.0852750 * 2 C 1.5479372 * 0.0000000 2.1871024 * 2.1895265 * 3 H 1.0855402 * 2.1871024 * 0.0000000 1.7561343 * 4 H 1.0852750 * 2.1895265 * 1.7561343 * 0.0000000 5 H 1.0854332 * 2.1869512 * 1.7512716 * 1.7526083 * 6 H 2.1888554 * 1.0852028 * 2.8848592 * 2.3378554 * 7 H 2.1870776 * 1.0853845 * 2.9440125 * 2.8854908 * 8 H 2.1862835 * 1.0856487 * 2.3300526 * 2.9492728 * H H H H 1 C 1.0854332 * 2.1888554 * 2.1870776 * 2.1862835 * 2 C 2.1869512 * 1.0852028 * 1.0853845 * 1.0856487 * 3 H 1.7512716 * 2.8848592 * 2.9440125 * 2.3300526 * 4 H 1.7526083 * 2.3378554 * 2.8854908 * 2.9492728 * 5 H 0.0000000 2.9488506 * 2.3311477 * 2.8802991 * 6 H 2.9488506 * 0.0000000 1.7563178 * 1.7540769 * 7 H 2.3311477 * 1.7563178 * 0.0000000 1.7508745 * 8 H 2.8802991 * 1.7540769 * 1.7508745 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07825514E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 298.22%, TOTAL = 95.50% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301703474 -78.301703474 0.000875038 0.000360177 0.000000000 1.000000000 2 1 0 -78.301705165 -0.000001691 0.000413760 0.000124385 0.000000000 1.000000000 3 2 0 -78.301705351 -0.000000186 0.000012930 0.000007441 0.000000000 1.000000000 4 3 0 -78.301705352 -0.000000001 0.000005304 0.000001751 0.000000000 1.000000000 5 4 0 -78.301705352 0.000000000 0.000000414 0.000000205 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3017053518 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 251.72%, TOTAL = 95.54% NSERCH= 9 ENERGY= -78.3017054 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000727 0.0001233 -0.0010574 2 C 6.0 0.0002326 -0.0009845 -0.0009439 3 H 1.0 0.0000543 -0.0000294 0.0010411 4 H 1.0 -0.0001150 -0.0000228 0.0001862 5 H 1.0 -0.0001307 -0.0000092 -0.0002141 6 H 1.0 -0.0000922 -0.0000056 0.0001223 7 H 1.0 -0.0000684 0.0008578 0.0007514 8 H 1.0 0.0000468 0.0000703 0.0001145 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5479372 0.0001176 2 STRETCH 3 1 1.0855402 0.0000888 3 BEND 3 1 2 111.0830014 -0.0001585 4 STRETCH 4 1 1.0852750 -0.0001082 5 BEND 4 1 2 111.2929794 0.0003454 6 TORSION 4 1 2 3 120.3678416 0.0001746 7 STRETCH 5 1 1.0854332 -0.0001093 8 BEND 5 1 2 111.0773443 0.0003676 9 TORSION 5 1 2 3 -119.6585960 -0.0002633 10 STRETCH 6 2 1.0852028 -0.0001409 11 BEND 6 2 1 111.2435582 -0.0000942 12 TORSION 6 2 1 3 -114.1084547 -0.0000743 13 STRETCH 7 2 1.0853845 -0.0000645 14 BEND 7 2 1 111.0903674 -0.0001078 15 TORSION 7 2 1 3 125.5101841 -0.0021804 16 STRETCH 8 2 1.0856487 0.0001052 17 BEND 8 2 1 111.0110752 0.0000176 18 TORSION 8 2 1 3 5.9406909 0.0001825 MAXIMUM GRADIENT = 0.0003676 RMS GRADIENT = 0.0001699 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000040450 PREDICTED ENERGY CHANGE WAS -0.0000051612 RATIO= 0.784 GDIIS STEP HAS LENGTH = 0.002062 RADIUS OF STEP TAKEN= 0.00206 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000041 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7738137138 -0.0056776617 0.0098274332 C 6.0 0.7738215104 0.0053496603 -0.0107495122 H 1.0 -1.1702377763 0.9948113397 0.1514740124 H 1.0 -1.1766632929 -0.3974385645 -0.9187921411 H 1.0 -1.1479695245 -0.6234412434 0.8202568744 H 1.0 1.1561800202 -0.2772883755 -0.9864797041 H 1.0 1.1795079047 -0.6857092682 0.7215158155 H 1.0 1.1590898353 0.9929716469 0.2230042493 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9249394 1.5478113 2 STRETCH 3 1 2.0511965 1.0854465 3 BEND 3 1 2 1.9394330 111.1213227 4 STRETCH 4 1 2.0511136 1.0854026 5 BEND 4 1 2 1.9415388 111.2419798 6 TORSION 4 1 2 3 2.1005351 120.3517966 7 STRETCH 5 1 2.0513935 1.0855507 8 BEND 5 1 2 1.9375739 111.0148094 9 TORSION 5 1 2 3 -2.0878690 -119.6260841 10 STRETCH 6 2 2.0511423 1.0854178 11 BEND 6 2 1 1.9415565 111.2429920 12 TORSION 6 2 1 3 -1.9919238 -114.1288297 13 STRETCH 7 2 2.0513379 1.0855213 14 BEND 7 2 1 1.9392561 111.1111874 15 TORSION 7 2 1 3 2.1905660 125.5101841 16 STRETCH 8 2 2.0514365 1.0855734 17 BEND 8 2 1 1.9374324 111.0066979 18 TORSION 8 2 1 3 0.1028422 5.8924240 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5478113 H 1 1.0854465 2 111.1213227 H 1 1.0854026 2 111.2419798 3 120.3517966 0 H 1 1.0855507 2 111.0148094 3 -119.6260841 0 H 2 1.0854178 1 111.2429920 3 -114.1288297 0 H 2 1.0855213 1 111.1111874 3 125.5101841 0 H 2 1.0855734 1 111.0066979 3 5.8924240 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5478113 * 1.0854465 * 1.0854026 * 2 C 1.5478113 * 0.0000000 2.1873997 * 2.1888743 * 3 H 1.0854465 * 2.1873997 * 0.0000000 1.7560953 * 4 H 1.0854026 * 2.1888743 * 1.7560953 * 0.0000000 5 H 1.0855507 * 2.1861451 * 1.7511447 * 1.7539076 * 6 H 2.1888984 * 1.0854178 * 2.8853763 * 2.3369158 * 7 H 2.1873291 * 1.0855213 * 2.9445546 * 2.8853514 * 8 H 2.1860606 * 1.0855734 * 2.3304264 * 2.9483355 * H H H H 1 C 1.0855507 * 2.1888984 * 2.1873291 * 2.1860606 * 2 C 2.1861451 * 1.0854178 * 1.0855213 * 1.0855734 * 3 H 1.7511447 * 2.8853763 * 2.9445546 * 2.3304264 * 4 H 1.7539076 * 2.3369158 * 2.8853514 * 2.9483355 * 5 H 0.0000000 2.9484274 * 2.3304030 * 2.8795875 * 6 H 2.9484274 * 0.0000000 1.7563031 * 1.7539728 * 7 H 2.3304030 * 1.7563031 * 0.0000000 1.7512568 * 8 H 2.8795875 * 1.7539728 * 1.7512568 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07824564E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301705875 -78.301705875 0.000155898 0.000058494 0.000000000 1.000000000 2 1 0 -78.301705944 -0.000000069 0.000070678 0.000019615 0.000000000 1.000000000 3 2 0 -78.301705951 -0.000000007 0.000003198 0.000001422 0.000000000 1.000000000 4 3 0 -78.301705951 0.000000000 0.000000950 0.000000402 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3017059510 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 232.12%, TOTAL = 95.52% NSERCH= 10 ENERGY= -78.3017060 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000141 0.0003233 -0.0010790 2 C 6.0 -0.0000164 -0.0009296 -0.0007104 3 H 1.0 0.0000023 -0.0001461 0.0010352 4 H 1.0 -0.0000028 0.0000446 -0.0000499 5 H 1.0 0.0000116 0.0000092 0.0000274 6 H 1.0 0.0000004 -0.0000583 -0.0000334 7 H 1.0 0.0000140 0.0007223 0.0007771 8 H 1.0 -0.0000231 0.0000346 0.0000329 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5478113 -0.0000276 2 STRETCH 3 1 1.0854465 -0.0000004 3 BEND 3 1 2 111.1213227 0.0000279 4 STRETCH 4 1 1.0854026 0.0000276 5 BEND 4 1 2 111.2419798 -0.0000180 6 TORSION 4 1 2 3 120.3517966 -0.0001154 7 STRETCH 5 1 1.0855507 0.0000112 8 BEND 5 1 2 111.0148094 -0.0000337 9 TORSION 5 1 2 3 -119.6260841 0.0000458 10 STRETCH 6 2 1.0854178 0.0000453 11 BEND 6 2 1 111.2429920 -0.0000351 12 TORSION 6 2 1 3 -114.1288297 -0.0000889 13 STRETCH 7 2 1.0855213 0.0000696 14 BEND 7 2 1 111.1111874 -0.0000359 15 TORSION 7 2 1 3 125.5101841 -0.0020259 16 STRETCH 8 2 1.0855734 0.0000304 17 BEND 8 2 1 111.0066979 -0.0000751 18 TORSION 8 2 1 3 5.8924240 0.0000450 MAXIMUM GRADIENT = 0.0001154 RMS GRADIENT = 0.0000501 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000005991 PREDICTED ENERGY CHANGE WAS -0.0000006684 RATIO= 0.896 GDIIS STEP HAS LENGTH = 0.000545 RADIUS OF STEP TAKEN= 0.00055 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% NSERCH= 11 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7738376128 -0.0056588460 0.0098284900 C 6.0 0.7738092785 0.0053352176 -0.0107353784 H 1.0 -1.1701398599 0.9948700306 0.1514714528 H 1.0 -1.1766063580 -0.3976773586 -0.9186970795 H 1.0 -1.1480661502 -0.6235148795 0.8201544402 H 1.0 1.1562550009 -0.2770582098 -0.9864587469 H 1.0 1.1796180115 -0.6856278379 0.7214257903 H 1.0 1.1592767270 0.9928617203 0.2229023777 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9249607 1.5478225 2 STRETCH 3 1 2.0511811 1.0854383 3 BEND 3 1 2 1.9393354 111.1157357 4 STRETCH 4 1 2.0510807 1.0853851 5 BEND 4 1 2 1.9414678 111.2379115 6 TORSION 4 1 2 3 2.1008131 120.3677227 7 STRETCH 5 1 2.0513943 1.0855511 8 BEND 5 1 2 1.9376250 111.0177335 9 TORSION 5 1 2 3 -2.0880110 -119.6342203 10 STRETCH 6 2 2.0510684 1.0853787 11 BEND 6 2 1 1.9416562 111.2487045 12 TORSION 6 2 1 3 -1.9916830 -114.1150281 13 STRETCH 7 2 2.0511762 1.0854357 14 BEND 7 2 1 1.9394303 111.1211724 15 TORSION 7 2 1 3 2.1905660 125.5101841 16 STRETCH 8 2 2.0513587 1.0855323 17 BEND 8 2 1 1.9376253 111.0177541 18 TORSION 8 2 1 3 0.1027536 5.8873499 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5478225 H 1 1.0854383 2 111.1157357 H 1 1.0853851 2 111.2379115 3 120.3677227 0 H 1 1.0855511 2 111.0177335 3 -119.6342203 0 H 2 1.0853787 1 111.2487045 3 -114.1150281 0 H 2 1.0854357 1 111.1211724 3 125.5101841 0 H 2 1.0855323 1 111.0177541 3 5.8873499 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5478225 * 1.0854383 * 1.0853851 * 2 C 1.5478225 * 0.0000000 2.1873336 * 2.1888204 * 3 H 1.0854383 * 2.1873336 * 0.0000000 1.7562718 * 4 H 1.0853851 * 2.1888204 * 1.7562718 * 0.0000000 5 H 1.0855511 * 2.1861920 * 1.7512264 * 1.7536880 * 6 H 2.1889503 * 1.0853787 * 2.8852729 * 2.3369601 * 7 H 2.1873997 * 1.0854357 * 2.9445344 * 2.8852577 * 8 H 2.1861781 * 1.0855323 * 2.3305124 * 2.9484230 * H H H H 1 C 1.0855511 * 2.1889503 * 2.1873997 * 2.1861781 * 2 C 2.1861920 * 1.0853787 * 1.0854357 * 1.0855323 * 3 H 1.7512264 * 2.8852729 * 2.9445344 * 2.3305124 * 4 H 1.7536880 * 2.3369601 * 2.8852577 * 2.9484230 * 5 H 0.0000000 2.9485216 * 2.3306048 * 2.8797942 * 6 H 2.9485216 * 0.0000000 1.7562302 * 1.7536420 * 7 H 2.3306048 * 1.7562302 * 0.0000000 1.7510758 * 8 H 2.8797942 * 1.7536420 * 1.7510758 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07827093E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301705996 -78.301705996 0.000032238 0.000014084 0.000000000 1.000000000 2 1 0 -78.301706000 -0.000000004 0.000010945 0.000003712 0.000000000 1.000000000 3 2 0 -78.301706001 0.000000000 0.000001184 0.000000704 0.000000000 1.000000000 4 3 0 -78.301706001 0.000000000 0.000000259 0.000000110 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3017060006 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.3 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 247.02%, TOTAL = 95.50% NSERCH= 11 ENERGY= -78.3017060 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000335 0.0003718 -0.0010943 2 C 6.0 -0.0000253 -0.0009828 -0.0006611 3 H 1.0 0.0000309 -0.0001381 0.0010496 4 H 1.0 0.0000071 0.0000023 -0.0000165 5 H 1.0 -0.0000040 -0.0000162 -0.0000032 6 H 1.0 0.0000137 -0.0000087 0.0000011 7 H 1.0 0.0000047 0.0007867 0.0007291 8 H 1.0 0.0000064 -0.0000150 -0.0000046 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5478225 -0.0000029 2 STRETCH 3 1 1.0854383 -0.0000016 3 BEND 3 1 2 111.1157357 -0.0000339 4 STRETCH 4 1 1.0853851 0.0000106 5 BEND 4 1 2 111.2379115 -0.0000246 6 TORSION 4 1 2 3 120.3677227 -0.0000161 7 STRETCH 5 1 1.0855511 0.0000083 8 BEND 5 1 2 111.0177335 0.0000025 9 TORSION 5 1 2 3 -119.6342203 -0.0000284 10 STRETCH 6 2 1.0853787 0.0000062 11 BEND 6 2 1 111.2487045 0.0000251 12 TORSION 6 2 1 3 -114.1150281 -0.0000169 13 STRETCH 7 2 1.0854357 -0.0000073 14 BEND 7 2 1 111.1211724 0.0000071 15 TORSION 7 2 1 3 125.5101841 -0.0020523 16 STRETCH 8 2 1.0855323 -0.0000124 17 BEND 8 2 1 111.0177541 0.0000236 18 TORSION 8 2 1 3 5.8873499 -0.0000016 MAXIMUM GRADIENT = 0.0000339 RMS GRADIENT = 0.0000163 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7738376128 -0.0056588460 0.0098284900 C 6.0 0.7738092785 0.0053352176 -0.0107353784 H 1.0 -1.1701398599 0.9948700306 0.1514714528 H 1.0 -1.1766063580 -0.3976773586 -0.9186970795 H 1.0 -1.1480661502 -0.6235148795 0.8201544402 H 1.0 1.1562550009 -0.2770582098 -0.9864587469 H 1.0 1.1796180115 -0.6856278379 0.7214257903 H 1.0 1.1592767270 0.9928617203 0.2229023777 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9249607 1.5478225 2 STRETCH 3 1 2.0511811 1.0854383 3 BEND 3 1 2 1.9393354 111.1157357 4 STRETCH 4 1 2.0510807 1.0853851 5 BEND 4 1 2 1.9414678 111.2379115 6 TORSION 4 1 2 3 2.1008131 120.3677227 7 STRETCH 5 1 2.0513943 1.0855511 8 BEND 5 1 2 1.9376250 111.0177335 9 TORSION 5 1 2 3 -2.0880110 -119.6342203 10 STRETCH 6 2 2.0510684 1.0853787 11 BEND 6 2 1 1.9416562 111.2487045 12 TORSION 6 2 1 3 -1.9916830 -114.1150281 13 STRETCH 7 2 2.0511762 1.0854357 14 BEND 7 2 1 1.9394303 111.1211724 15 TORSION 7 2 1 3 2.1905660 125.5101841 16 STRETCH 8 2 2.0513587 1.0855323 17 BEND 8 2 1 1.9376253 111.0177541 18 TORSION 8 2 1 3 0.1027536 5.8873499 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5478225 H 1 1.0854383 2 111.1157357 H 1 1.0853851 2 111.2379115 3 120.3677227 0 H 1 1.0855511 2 111.0177335 3 -119.6342203 0 H 2 1.0853787 1 111.2487045 3 -114.1150281 0 H 2 1.0854357 1 111.1211724 3 125.5101841 0 H 2 1.0855323 1 111.0177541 3 5.8873499 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5478225 * 1.0854383 * 1.0853851 * 2 C 1.5478225 * 0.0000000 2.1873336 * 2.1888204 * 3 H 1.0854383 * 2.1873336 * 0.0000000 1.7562718 * 4 H 1.0853851 * 2.1888204 * 1.7562718 * 0.0000000 5 H 1.0855511 * 2.1861920 * 1.7512264 * 1.7536880 * 6 H 2.1889503 * 1.0853787 * 2.8852729 * 2.3369601 * 7 H 2.1873997 * 1.0854357 * 2.9445344 * 2.8852577 * 8 H 2.1861781 * 1.0855323 * 2.3305124 * 2.9484230 * H H H H 1 C 1.0855511 * 2.1889503 * 2.1873997 * 2.1861781 * 2 C 2.1861920 * 1.0853787 * 1.0854357 * 1.0855323 * 3 H 1.7512264 * 2.8852729 * 2.9445344 * 2.3305124 * 4 H 1.7536880 * 2.3369601 * 2.8852577 * 2.9484230 * 5 H 0.0000000 2.9485216 * 2.3306048 * 2.8797942 * 6 H 2.9485216 * 0.0000000 1.7562302 * 1.7536420 * 7 H 2.3306048 * 1.7562302 * 0.0000000 1.7510758 * 8 H 2.8797942 * 1.7536420 * 1.7510758 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1476062755 ELECTRONIC ENERGY = -120.4493122761 TOTAL ENERGY = -78.3017060006 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0342 -11.0339 -0.9778 -0.8138 -0.5709 A A A A A 1 C 1 S -0.710778 0.691933 0.165282 0.145608 -0.000262 2 C 1 S -0.030955 0.022326 -0.455136 -0.436758 0.000979 3 C 1 X -0.002459 -0.003398 -0.055106 0.147949 -0.004566 4 C 1 Y -0.000015 -0.000027 -0.000384 0.001185 -0.135441 5 C 1 Z 0.000011 0.000065 0.000303 -0.002489 -0.375372 6 C 2 S 0.691196 0.711495 0.165283 -0.145604 -0.000270 7 C 2 S 0.030320 0.023181 -0.455137 0.436746 0.001006 8 C 2 X -0.002551 0.003330 0.055086 0.147994 -0.003495 9 C 2 Y -0.000003 0.000039 0.000107 0.001497 -0.132407 10 C 2 Z 0.000049 -0.000030 -0.001070 -0.001626 -0.376457 11 H 3 S 0.005121 -0.004821 -0.112673 -0.168728 -0.144896 12 H 4 S 0.005117 -0.004820 -0.112555 -0.168830 0.314339 13 H 5 S 0.005122 -0.004823 -0.112705 -0.168760 -0.169426 14 H 6 S -0.004981 -0.004961 -0.112552 0.168834 0.314272 15 H 7 S -0.004984 -0.004962 -0.112671 0.168734 -0.143853 16 H 8 S -0.004986 -0.004965 -0.112710 0.168767 -0.170406 6 7 8 9 10 -0.5702 -0.4709 -0.4592 -0.4581 0.6335 A A A A A 1 C 1 S -0.000118 0.022668 -0.000092 -0.000244 -0.001305 2 C 1 S 0.000400 -0.096476 0.000290 0.001016 0.007643 3 C 1 X -0.004733 -0.539688 -0.005104 -0.001445 -0.002222 4 C 1 Y 0.376407 -0.001417 -0.136671 0.385786 0.667906 5 C 1 Z -0.133358 0.007350 -0.386327 -0.139293 -0.257674 6 C 2 S 0.000120 0.022686 0.000123 -0.000243 0.001307 7 C 2 S -0.000407 -0.096546 -0.000425 0.001014 -0.007648 8 C 2 X -0.004772 0.539694 0.003779 0.001403 -0.001879 9 C 2 Y 0.375900 0.001964 0.136603 -0.387684 0.680340 10 C 2 Z -0.134559 -0.005902 0.386358 0.134221 -0.223052 11 H 3 S 0.280440 0.145643 -0.175706 0.345040 -0.624074 12 H 4 S -0.016225 0.143395 0.387911 -0.020179 0.020736 13 H 5 S -0.264234 0.141381 -0.212413 -0.327678 0.599905 14 H 6 S 0.017383 0.143799 -0.387780 -0.019833 -0.023772 15 H 7 S -0.280914 0.145436 0.176178 0.344949 0.625580 16 H 8 S 0.263529 0.141153 0.212274 -0.327936 -0.598364 11 12 13 14 15 0.6351 0.6790 0.7360 0.7893 0.8108 A A A A A 1 C 1 S 0.000532 -0.106481 0.149476 -0.172789 0.000490 2 C 1 S -0.003481 0.612697 -0.968819 1.105722 -0.003184 3 C 1 X 0.010572 0.964474 0.444664 -0.263808 -0.008575 4 C 1 Y 0.253639 0.000185 -0.000611 -0.016425 0.800705 5 C 1 Z 0.670638 -0.015713 -0.009433 -0.026204 -0.296256 6 C 2 S 0.000662 0.106623 0.149206 0.172932 0.000593 7 C 2 S -0.004238 -0.613606 -0.967164 -1.106678 -0.003847 8 C 2 X 0.004663 0.964143 -0.445481 -0.263656 0.008352 9 C 2 Y 0.227926 0.003429 -0.002456 0.005889 -0.808271 10 C 2 Z 0.679825 -0.006951 0.000904 0.035397 0.274555 11 H 3 S -0.328843 0.039696 0.524945 -0.533064 -0.618034 12 H 4 S 0.708887 0.029685 0.518780 -0.577092 0.025505 13 H 5 S -0.374700 0.030410 0.520341 -0.535284 0.598168 14 H 6 S 0.708797 -0.029807 0.518415 0.577449 0.026666 15 H 7 S -0.326051 -0.038865 0.524374 0.533988 -0.618078 16 H 8 S -0.377162 -0.029687 0.519788 0.535537 0.597903 16 0.8127 A 1 C 1 S -0.007455 2 C 1 S 0.047779 3 C 1 X 0.003836 4 C 1 Y 0.301691 5 C 1 Z 0.799418 6 C 2 S 0.007488 7 C 2 S -0.047996 8 C 2 X -0.013545 9 C 2 Y -0.269697 10 C 2 Z -0.810743 11 H 3 S -0.357193 12 H 4 S 0.679825 13 H 5 S -0.389306 14 H 6 S -0.679761 15 H 7 S 0.356588 16 H 8 S 0.390218 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1206798785 TWO ELECTRON ENERGY = 67.6713676024 NUCLEAR REPULSION ENERGY = 42.1476062755 ------------------ TOTAL ENERGY = -78.3017060006 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6713676024 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.7978747098 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1476062755 ------------------ TOTAL POTENTIAL ENERGY = -155.9789008320 TOTAL KINETIC ENERGY = 77.6771948314 VIRIAL RATIO (V/T) = 2.0080398265 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.029356 0.973624 0.718516 0.577561 0.555900 2 0.973430 1.029550 0.718518 0.577583 0.555885 3 -0.000478 -0.000515 0.093877 0.140715 0.062923 4 -0.000478 -0.000515 0.093625 0.140883 0.295441 5 -0.000478 -0.000515 0.093980 0.140811 0.085760 6 -0.000451 -0.000543 0.093620 0.140893 0.295313 7 -0.000451 -0.000543 0.093875 0.140729 0.062022 8 -0.000451 -0.000543 0.093990 0.140824 0.086756 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.556207 0.837162 0.464338 0.464523 2 0.556015 0.837138 0.464322 0.464758 3 0.234657 0.055869 0.072937 0.280938 4 0.000776 0.054209 0.355895 0.000979 5 0.208558 0.052782 0.106832 0.253335 6 0.000892 0.054504 0.355642 0.000946 7 0.235452 0.055718 0.073336 0.280790 8 0.207444 0.052619 0.106698 0.253731 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18256 1.01234 3 C 1 X 0.96168 0.99733 4 C 1 Y 1.02053 1.04580 5 C 1 Z 1.02040 1.04564 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18255 1.01234 8 C 2 X 0.96168 0.99733 9 C 2 Y 1.02080 1.04612 10 C 2 Z 1.02015 1.04535 11 H 3 S 0.94092 0.97118 12 H 4 S 0.94081 0.97109 13 H 5 S 0.94106 0.97129 14 H 6 S 0.94082 0.97109 15 H 7 S 0.94093 0.97119 16 H 8 S 0.94107 0.97129 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7229216 2 0.3585290 4.7229454 3 0.3853470 -0.0200765 0.6239851 4 0.3854121 -0.0200102 -0.0221616 0.6234755 5 0.3851685 -0.0201141 -0.0224623 -0.0222988 0.6244745 6 -0.0200039 0.3854163 0.0011955 -0.0062447 0.0014468 7 -0.0200729 0.3853415 0.0014582 0.0011956 -0.0063619 8 -0.0201151 0.3851668 -0.0063632 0.0014471 0.0012098 6 7 8 6 0.6234721 7 -0.0221643 0.6240033 8 -0.0223013 -0.0224697 0.6244947 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.177186 -0.177186 6.086428 -0.086428 2 C 6.177198 -0.177198 6.086440 -0.086440 3 H 0.940922 0.059078 0.971183 0.028817 4 H 0.940815 0.059185 0.971089 0.028911 5 H 0.941063 0.058937 0.971287 0.028713 6 H 0.940817 0.059183 0.971091 0.028909 7 H 0.940930 0.059070 0.971189 0.028811 8 H 0.941069 0.058931 0.971293 0.028707 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.548 1.004 1 3 1.085 0.986 1 4 1.085 0.986 1 5 1.086 0.986 2 6 1.085 0.986 2 7 1.085 0.986 2 8 1.086 0.986 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.996 0.996 0.000 5 H 0.997 0.997 0.000 6 H 0.996 0.996 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000013 0.000887 0.002484 0.002638 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3017060006 -3.351249718E-05 3.717973764E-04-1.094333440E-03-2.527018358E-05-9.828196461E-04 -6.611291688E-04 3.089305047E-05-1.380593116E-04 1.049560765E-03 7.111006922E-06 2.346123440E-06-1.649813143E-05-4.012782653E-06-1.623846127E-05-3.152825054E-06 1.371595112E-05-8.740682994E-06 1.059955053E-06 4.724968946E-06 7.867424436E-04 7.290648534E-04 6.350485888E-06-1.502784148E-05-4.572008306E-06 1.342718720E-05 8.867852643E-04 2.484031751E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 65.50344 COORD 2= 0.00000 HAS ENERGY VALUE -78.3017060006 C -0.7738376128 -0.0056588460 0.0098284900 C 0.7738092785 0.0053352176 -0.0107353784 H -1.1701398599 0.9948700306 0.1514714528 H -1.1766063580 -0.3976773586 -0.9186970795 H -1.1480661502 -0.6235148795 0.8201544402 H 1.1562550009 -0.2770582098 -0.9864587469 H 1.1796180115 -0.6856278379 0.7214257903 H 1.1592767270 0.9928617203 0.2229023777 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.15791475 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.06610479 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00163605 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000880 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 2.2439944 128.5714080 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7668251458 -0.0011653196 -0.0017314668 C 6.0 0.7625963049 0.0665399411 0.0452158457 H 1.0 -1.2210675449 0.8867417380 0.4954036111 H 1.0 -1.1329860145 -0.0294948366 -1.0538932647 H 1.0 -1.1421770373 -0.9135346176 0.5164301211 H 1.0 1.2168363549 -0.8215952523 -0.4515136994 H 1.0 1.1917981308 -0.8794306358 0.4487579780 H 1.0 1.1379481964 0.9789092391 -0.4729457423 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 2.2439944 128.5714080 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 128.5714080 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05182994E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9099 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 291.95%, TOTAL = 95.55% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -77.987647983 -77.987647983 0.187404150 0.106131556 0.000000000 1.000000000 2 1 0 -78.080035969 -0.092387986 0.150154925 0.036306559 0.000000000 1.000000000 3 2 0 -78.101096145 -0.021060176 0.019890825 0.006251591 0.000000000 1.000000000 4 3 0 -78.101977760 -0.000881615 0.014869819 0.003049669 0.000000000 1.000000000 5 4 0 -78.102215162 -0.000237403 0.003007510 0.000655231 0.000000000 1.000000000 6 5 0 -78.102223288 -0.000008126 0.001970681 0.000277312 0.000000000 1.000000000 7 6 0 -78.102225382 -0.000002094 0.000299056 0.000089764 0.000000000 1.000000000 8 7 0 -78.102225507 -0.000000125 0.000087226 0.000026622 0.000000000 1.000000000 9 8 0 -78.102225523 -0.000000015 0.000012693 0.000005170 0.000000000 1.000000000 10 9 0 -78.102225523 0.000000000 0.000005265 0.000001541 0.000000000 1.000000000 11 10 0 -78.102225523 0.000000000 0.000001033 0.000000269 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1022255234 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.14%, TOTAL = 95.57% NSERCH= 0 ENERGY= -78.1022255 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0167905 0.0102876 0.0050600 2 C 6.0 0.0113110 0.0341062 0.0359867 3 H 1.0 -0.0108993 0.0187065 0.0095887 4 H 1.0 -0.0015582 -0.0017982 -0.0212695 5 H 1.0 -0.0059006 -0.0198498 0.0109466 6 H 1.0 0.0290521 -0.0133842 0.1744248 7 H 1.0 -0.0182786 -0.0582234 -0.1722425 8 H 1.0 -0.0205168 0.0301552 -0.0424948 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 0.0011081 2 STRETCH 3 1 1.1143870 0.0236250 3 BEND 3 1 2 110.9854990 0.0029363 4 STRETCH 4 1 1.1144150 0.0206391 5 BEND 4 1 2 110.9869450 -0.0115137 6 TORSION 4 1 2 3 119.9932530 0.0029112 7 STRETCH 5 1 1.1143600 0.0233293 8 BEND 5 1 2 110.9948120 -0.0043409 9 TORSION 5 1 2 3 -120.0061940 -0.0007699 10 STRETCH 6 2 1.1143870 -0.0552397 11 BEND 6 2 1 110.9854990 0.1207767 12 TORSION 6 2 1 3 179.9743770 -0.3115458 13 STRETCH 7 2 1.1144150 -0.0199878 14 BEND 7 2 1 110.9869450 -0.0427354 15 TORSION 7 2 1 3 128.5714080 0.3549055 16 STRETCH 8 2 1.1143600 0.0375380 17 BEND 8 2 1 110.9948120 -0.0764773 18 TORSION 8 2 1 3 -59.9938060 -0.0397153 MAXIMUM GRADIENT = 0.3115458 RMS GRADIENT = 0.0841490 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.445567 TRIM/QA LAMBDA FOR NON-TS MODES = -0.94139330 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01229784 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00008070 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665455780 -0.0050138657 -0.0039282653 C 6.0 0.7617502207 0.0655874150 0.0582948561 H 1.0 -1.2200920904 0.8992368216 0.4395478691 H 1.0 -1.1275356631 -0.0827796849 -1.0462772747 H 1.0 -1.1489411142 -0.8815726581 0.5489511071 H 1.0 1.1238444413 -0.7423832862 -0.6556295098 H 1.0 1.2267384453 -0.8501275841 0.5119243310 H 1.0 1.2030834803 0.9363875723 -0.4458501562 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8935307 1.5311905 2 STRETCH 3 1 2.0873091 1.1045564 3 BEND 3 1 2 1.9345396 110.8409549 4 STRETCH 4 1 2.0897097 1.1058268 5 BEND 4 1 2 1.9469797 111.5537199 6 TORSION 4 1 2 3 2.0918338 119.8532505 7 STRETCH 5 1 2.0874908 1.1046526 8 BEND 5 1 2 1.9409544 111.2084978 9 TORSION 5 1 2 3 -2.0938570 -119.9691662 10 STRETCH 6 2 2.1493231 1.1373728 11 BEND 6 2 1 1.8332963 105.0401415 12 TORSION 6 2 1 3 -2.8805428 -165.0429464 13 STRETCH 7 2 2.1216565 1.1227323 14 BEND 7 2 1 1.9738041 113.0906432 15 TORSION 7 2 1 3 2.2439944 128.5714080 16 STRETCH 8 2 2.0763182 1.0987403 17 BEND 8 2 1 2.0029308 114.7594830 18 TORSION 8 2 1 3 -1.0137543 -58.0838430 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5311905 H 1 1.1045564 2 110.8409549 H 1 1.1058268 2 111.5537199 3 119.8532505 0 H 1 1.1046526 2 111.2084978 3 -119.9691662 0 H 2 1.1373728 1 105.0401415 3 -165.0429464 0 H 2 1.1227323 1 113.0906432 3 128.5714080 0 H 2 1.0987403 1 114.7594830 3 -58.0838430 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5311905 * 1.1045564 * 1.1058268 * 2 C 1.5311905 * 0.0000000 2.1835806 * 2.1935117 * 3 H 1.1045564 * 2.1835806 * 0.0000000 1.7834235 * 4 H 1.1058268 * 2.1935117 * 1.7834235 * 0.0000000 5 H 1.1046526 * 2.1882863 * 1.7855850 * 1.7841754 * 6 H 2.1311975 * 1.1373728 * 3.0640445 2.3783177 * 7 H 2.2256465 * 1.1227323 * 3.0087363 2.9256489 * 8 H 2.2273236 * 1.0987403 * 2.5801337 * 2.6136182 * H H H H 1 C 1.1046526 * 2.1311975 * 2.2256465 * 2.2273236 * 2 C 2.1882863 * 1.1373728 * 1.1227323 * 1.0987403 * 3 H 1.7855850 * 3.0640445 3.0087363 2.5801337 * 4 H 1.7841754 * 2.3783177 * 2.9256489 * 2.6136182 * 5 H 0.0000000 2.5760323 * 2.3761762 * 3.1347454 6 H 2.5760323 * 0.0000000 1.1770208 * 1.6936817 * 7 H 2.3761762 * 1.1770208 * 0.0000000 2.0271971 * 8 H 3.1347454 1.6936817 * 2.0271971 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05658645E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9101 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.175466835 -78.175466835 0.083549903 0.022681756 0.000000000 1.000000000 2 1 0 -78.183155579 -0.007688745 0.053379785 0.008774387 0.000000000 1.000000000 3 2 0 -78.184431854 -0.001276275 0.001900923 0.000669876 0.000000000 1.000000000 4 3 0 -78.184437288 -0.000005434 0.000656365 0.000167393 0.000000000 1.000000000 5 4 0 -78.184437811 -0.000000522 0.000057035 0.000018507 0.000000000 1.000000000 6 5 0 -78.184437814 -0.000000004 0.000014086 0.000003363 0.000000000 1.000000000 7 6 0 -78.184437814 0.000000000 0.000001185 0.000000448 0.000000000 1.000000000 8 7 0 -78.184437814 0.000000000 0.000000258 0.000000111 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1844378144 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 232.77%, TOTAL = 95.52% NSERCH= 1 ENERGY= -78.1844378 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0195811 -0.0055423 -0.0066709 2 C 6.0 -0.0249132 0.1146662 0.0829793 3 H 1.0 -0.0049898 0.0133288 0.0050139 4 H 1.0 -0.0042315 -0.0028704 -0.0149903 5 H 1.0 -0.0057679 -0.0129432 0.0077034 6 H 1.0 0.0385876 -0.0383313 0.0688446 7 H 1.0 -0.0072837 -0.0720764 -0.0982258 8 H 1.0 -0.0109827 0.0037687 -0.0446542 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5311905 -0.0038497 2 STRETCH 3 1 1.1045564 0.0149736 3 BEND 3 1 2 110.8409549 -0.0026024 4 STRETCH 4 1 1.1058268 0.0157130 5 BEND 4 1 2 111.5537199 -0.0018143 6 TORSION 4 1 2 3 119.8532505 0.0034774 7 STRETCH 5 1 1.1046526 0.0161229 8 BEND 5 1 2 111.2084978 0.0004659 9 TORSION 5 1 2 3 -119.9691662 -0.0007317 10 STRETCH 6 2 1.1373728 -0.0036987 11 BEND 6 2 1 105.0401415 0.0901457 12 TORSION 6 2 1 3 -165.0429464 -0.1597761 13 STRETCH 7 2 1.1227323 0.0160826 14 BEND 7 2 1 113.0906432 -0.0481867 15 TORSION 7 2 1 3 128.5714080 0.2319291 16 STRETCH 8 2 1.0987403 0.0190645 17 BEND 8 2 1 114.7594830 -0.0470727 18 TORSION 8 2 1 3 -58.0838430 -0.0666975 MAXIMUM GRADIENT = 0.1597761 RMS GRADIENT = 0.0494669 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0822122910 PREDICTED ENERGY CHANGE WAS -0.0959068514 RATIO= 0.857 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.886503 TRIM/QA LAMBDA FOR NON-TS MODES = -0.22587876 TRIM/QA STEP HAS LENGTH = 0.424264 RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01941099 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006980 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7689351965 -0.0093474466 -0.0083761601 C 6.0 0.7659133237 0.0529135281 0.0618467630 H 1.0 -1.2255188672 0.9125046087 0.3523667720 H 1.0 -1.1098480986 -0.1524522588 -1.0324965235 H 1.0 -1.1508165760 -0.8255495000 0.6016325411 H 1.0 0.8972948560 -0.6462627473 -0.8012465658 H 1.0 1.3354907585 -0.7364011138 0.5449384803 H 1.0 1.2893788501 0.9294272031 -0.3018599636 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9058604 1.5377151 2 STRETCH 3 1 2.0600748 1.0901446 3 BEND 3 1 2 1.9484035 111.6352957 4 STRETCH 4 1 2.0575665 1.0888173 5 BEND 4 1 2 1.9399168 111.1490457 6 TORSION 4 1 2 3 2.0821964 119.3010657 7 STRETCH 5 1 2.0563570 1.0881773 8 BEND 5 1 2 1.9337661 110.7966369 9 TORSION 5 1 2 3 -2.0920051 -119.8630617 10 STRETCH 6 2 2.1136556 1.1184984 11 BEND 6 2 1 1.6275211 93.2500896 12 TORSION 6 2 1 3 -2.6366722 -151.0701867 13 STRETCH 7 2 2.0534756 1.0866525 14 BEND 7 2 1 2.1107224 120.9354842 15 TORSION 7 2 1 3 2.2439944 128.5714080 16 STRETCH 8 2 2.0480438 1.0837781 17 BEND 8 2 1 2.0938418 119.9683007 18 TORSION 8 2 1 3 -0.8108610 -46.4589133 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5377151 H 1 1.0901446 2 111.6352957 H 1 1.0888173 2 111.1490457 3 119.3010657 0 H 1 1.0881773 2 110.7966369 3 -119.8630617 0 H 2 1.1184984 1 93.2500896 3 -151.0701867 0 H 2 1.0866525 1 120.9354842 3 128.5714080 0 H 2 1.0837781 1 119.9683007 3 -46.4589133 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5377151 * 1.0901446 * 1.0888173 * 2 C 1.5377151 * 0.0000000 2.1884014 * 2.1813398 * 3 H 1.0901446 * 2.1884014 * 0.0000000 1.7508167 * 4 H 1.0888173 * 2.1813398 * 1.7508167 * 0.0000000 5 H 1.0881773 * 2.1764465 * 1.7574259 * 1.7677998 * 6 H 1.9520828 * 1.1184984 * 2.8752248 * 2.0798914 * 7 H 2.2942042 * 1.0866525 * 3.0520066 2.9679925 * 8 H 2.2812469 * 1.0837781 * 2.5986553 * 2.7314068 * H H H H 1 C 1.0881773 * 1.9520828 * 2.2942042 * 2.2812469 * 2 C 2.1764465 * 1.1184984 * 1.0866525 * 1.0837781 * 3 H 1.7574259 * 2.8752248 * 3.0520066 2.5986553 * 4 H 1.7677998 * 2.0798914 * 2.9679925 * 2.7314068 * 5 H 0.0000000 2.4889705 * 2.4885509 * 3.1385977 6 H 2.4889705 * 0.0000000 1.4185749 * 1.6987983 * 7 H 2.4885509 * 1.4185749 * 0.0000000 1.8692720 * 8 H 3.1385977 1.6987983 * 1.8692720 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07848080E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9099 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.233092616 -78.233092616 0.061834928 0.021146272 0.000000000 1.000000000 2 1 0 -78.240494227 -0.007401611 0.026246593 0.006542691 0.000000000 1.000000000 3 2 0 -78.241261667 -0.000767440 0.000921624 0.000469540 0.000000000 1.000000000 4 3 0 -78.241264446 -0.000002779 0.000344287 0.000153571 0.000000000 1.000000000 5 4 0 -78.241264714 -0.000000268 0.000073689 0.000017514 0.000000000 1.000000000 6 5 0 -78.241264718 -0.000000004 0.000011817 0.000005223 0.000000000 1.000000000 7 6 0 -78.241264718 0.000000000 0.000002229 0.000000545 0.000000000 1.000000000 8 7 0 -78.241264718 0.000000000 0.000000231 0.000000079 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2412647183 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 270.82%, TOTAL = 95.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% NSERCH= 2 ENERGY= -78.2412647 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0136020 -0.0246537 -0.0339068 2 C 6.0 -0.0138580 0.0980981 0.1100337 3 H 1.0 0.0015291 0.0032836 -0.0016387 4 H 1.0 -0.0026436 -0.0004087 -0.0031747 5 H 1.0 -0.0004535 -0.0003746 0.0024289 6 H 1.0 -0.0051017 -0.0329114 0.0189848 7 H 1.0 0.0040547 -0.0356269 -0.0673228 8 H 1.0 0.0028712 -0.0074064 -0.0254043 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5377151 -0.0094572 2 STRETCH 3 1 1.0901446 0.0015940 3 BEND 3 1 2 111.6352957 -0.0048137 4 STRETCH 4 1 1.0888173 0.0038675 5 BEND 4 1 2 111.1490457 0.0030992 6 TORSION 4 1 2 3 119.3010657 -0.0001711 7 STRETCH 5 1 1.0881773 0.0018017 8 BEND 5 1 2 110.7966369 -0.0006220 9 TORSION 5 1 2 3 -119.8630617 0.0032782 10 STRETCH 6 2 1.1184984 0.0053240 11 BEND 6 2 1 93.2500896 -0.0124052 12 TORSION 6 2 1 3 -151.0701867 -0.0791507 13 STRETCH 7 2 1.0866525 -0.0019259 14 BEND 7 2 1 120.9354842 0.0012454 15 TORSION 7 2 1 3 128.5714080 0.1343032 16 STRETCH 8 2 1.0837781 0.0039223 17 BEND 8 2 1 119.9683007 -0.0013085 18 TORSION 8 2 1 3 -46.4589133 -0.0466957 MAXIMUM GRADIENT = 0.0791507 RMS GRADIENT = 0.0221159 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0568269040 PREDICTED ENERGY CHANGE WAS -0.0628048059 RATIO= 0.905 NR STEP HAS LENGTH = 0.512177 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01680784 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00007835 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7830937881 -0.0048473411 -0.0006383970 C 6.0 0.7768911206 0.0249407101 0.0440179092 H 1.0 -1.2480535028 0.9443190345 0.2456880461 H 1.0 -1.1057132633 -0.2583558149 -0.9960087126 H 1.0 -1.1703284845 -0.7410919707 0.6907462989 H 1.0 0.9679805542 -0.4436241066 -0.9125759497 H 1.0 1.3400800933 -0.6942050893 0.5959829926 H 1.0 1.2898887054 0.9537097144 -0.1403450419 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9496890 1.5609082 2 STRETCH 3 1 2.0508370 1.0852562 3 BEND 3 1 2 1.9877701 113.8908397 4 STRETCH 4 1 2.0345181 1.0766206 5 BEND 4 1 2 1.9075511 109.2946246 6 TORSION 4 1 2 3 2.0807214 119.2165534 7 STRETCH 5 1 2.0440685 1.0816745 8 BEND 5 1 2 1.9310235 110.6394979 9 TORSION 5 1 2 3 -2.1103702 -120.9153084 10 STRETCH 6 2 2.0450469 1.0821922 11 BEND 6 2 1 1.7142075 98.2168564 12 TORSION 6 2 1 3 -2.2913636 -131.2854662 13 STRETCH 7 2 2.0168061 1.0672478 14 BEND 7 2 1 2.1286034 121.9599929 15 TORSION 7 2 1 3 2.2439944 128.5714080 16 STRETCH 8 2 2.0350939 1.0769253 17 BEND 8 2 1 2.0801726 119.1851113 18 TORSION 8 2 1 3 -0.4778616 -27.3794514 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5609082 H 1 1.0852562 2 113.8908397 H 1 1.0766206 2 109.2946246 3 119.2165534 0 H 1 1.0816745 2 110.6394979 3 -120.9153084 0 H 2 1.0821922 1 98.2168564 3 -131.2854662 0 H 2 1.0672478 1 121.9599929 3 128.5714080 0 H 2 1.0769253 1 119.1851113 3 -27.3794514 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5609082 * 1.0852562 * 1.0766206 * 2 C 1.5609082 * 0.0000000 2.2330087 * 2.1693574 * 3 H 1.0852562 * 2.2330087 * 0.0000000 1.7345023 * 4 H 1.0766206 * 2.1693574 * 1.7345023 * 0.0000000 5 H 1.0816745 * 2.1901433 * 1.7449150 * 1.7556628 * 6 H 2.0224778 * 1.0821922 * 2.8598546 * 2.0836246 * 7 H 2.3106360 * 1.0672478 * 3.0831645 2.9506452 * 8 H 2.2881447 * 1.0769253 * 2.5671502 * 2.8178311 * H H H H 1 C 1.0816745 * 2.0224778 * 2.3106360 * 2.2881447 * 2 C 2.1901433 * 1.0821922 * 1.0672478 * 1.0769253 * 3 H 1.7449150 * 2.8598546 * 3.0831645 2.5671502 * 4 H 1.7556628 * 2.0836246 * 2.9506452 * 2.8178311 * 5 H 0.0000000 2.6891439 * 2.5126340 * 3.1009247 6 H 2.6891439 * 0.0000000 1.5738485 * 1.6286520 * 7 H 2.5126340 * 1.5738485 * 0.0000000 1.8056360 * 8 H 3.1009247 1.6286520 * 1.8056360 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08610013E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9085 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 291.65%, TOTAL = 95.55% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.265243766 -78.265243766 0.069496727 0.023978053 0.000000000 1.000000000 2 1 0 -78.273129451 -0.007885685 0.028229807 0.007279960 0.000000000 1.000000000 3 2 0 -78.273888442 -0.000758991 0.001130740 0.000422190 0.000000000 1.000000000 4 3 0 -78.273890306 -0.000001864 0.000464932 0.000095447 0.000000000 1.000000000 5 4 0 -78.273890450 -0.000000145 0.000026547 0.000009282 0.000000000 1.000000000 6 5 0 -78.273890452 -0.000000001 0.000004683 0.000002559 0.000000000 1.000000000 7 6 0 -78.273890452 0.000000000 0.000001298 0.000000604 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2738904518 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.4 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 143.85%, TOTAL = 95.53% NSERCH= 3 ENERGY= -78.2738905 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0105286 -0.0126243 -0.0295658 2 C 6.0 0.0055919 0.0299389 0.0878984 3 H 1.0 -0.0038057 -0.0026530 -0.0034409 4 H 1.0 0.0026402 0.0035763 0.0057511 5 H 1.0 0.0025341 0.0039745 -0.0010372 6 H 1.0 -0.0069469 0.0000070 0.0136603 7 H 1.0 0.0050305 -0.0067678 -0.0458467 8 H 1.0 0.0054846 -0.0154517 -0.0274192 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5609082 0.0101115 2 STRETCH 3 1 1.0852562 -0.0014708 3 BEND 3 1 2 113.8908397 0.0102018 4 STRETCH 4 1 1.0766206 -0.0069503 5 BEND 4 1 2 109.2946246 -0.0012391 6 TORSION 4 1 2 3 119.2165534 -0.0039155 7 STRETCH 5 1 1.0816745 -0.0042754 8 BEND 5 1 2 110.6394979 -0.0023410 9 TORSION 5 1 2 3 -120.9153084 0.0036812 10 STRETCH 6 2 1.0821922 -0.0133046 11 BEND 6 2 1 98.2168564 -0.0096088 12 TORSION 6 2 1 3 -131.2854662 -0.0121062 13 STRETCH 7 2 1.0672478 -0.0164963 14 BEND 7 2 1 121.9599929 0.0292831 15 TORSION 7 2 1 3 128.5714080 0.0703442 16 STRETCH 8 2 1.0769253 -0.0060193 17 BEND 8 2 1 119.1851113 0.0171032 18 TORSION 8 2 1 3 -27.3794514 -0.0537088 MAXIMUM GRADIENT = 0.0537088 RMS GRADIENT = 0.0167827 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0326257335 PREDICTED ENERGY CHANGE WAS -0.0231118432 RATIO= 1.412 NR STEP HAS LENGTH = 0.956198 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01827031 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00026349 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000014 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7804338622 -0.0033906318 0.0063647487 C 6.0 0.7797453274 0.0101221058 0.0149482722 H 1.0 -1.2078694492 0.9801459333 0.1530917939 H 1.0 -1.1150768050 -0.3780271885 -0.9471845124 H 1.0 -1.1674545466 -0.6666305089 0.7683803901 H 1.0 0.9976655873 -0.3115024775 -0.9928829718 H 1.0 1.2657400093 -0.6901199217 0.6709075450 H 1.0 1.2351934707 0.9859837306 0.0939173287 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9484666 1.5602613 2 STRETCH 3 1 2.0454260 1.0823928 3 BEND 3 1 2 1.9673727 112.7221497 4 STRETCH 4 1 2.0366958 1.0777730 5 BEND 4 1 2 1.8947913 108.5635422 6 TORSION 4 1 2 3 2.0930028 119.9202261 7 STRETCH 5 1 2.0443483 1.0818225 8 BEND 5 1 2 1.9381688 111.0488934 9 TORSION 5 1 2 3 -2.1332509 -122.2262725 10 STRETCH 6 2 2.0411277 1.0801182 11 BEND 6 2 1 1.7660683 101.1882579 12 TORSION 6 2 1 3 -2.0308867 -116.3612344 13 STRETCH 7 2 2.0324989 1.0755521 14 BEND 7 2 1 2.0370566 116.7147460 15 TORSION 7 2 1 3 2.2439944 128.5714080 16 STRETCH 8 2 2.0405324 1.0798032 17 BEND 8 2 1 2.0152837 115.4672499 18 TORSION 8 2 1 3 -0.0713647 -4.0888944 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5602613 H 1 1.0823928 2 112.7221497 H 1 1.0777730 2 108.5635422 3 119.9202261 0 H 1 1.0818225 2 111.0488934 3 -122.2262725 0 H 2 1.0801182 1 101.1882579 3 -116.3612344 0 H 2 1.0755521 1 116.7147460 3 128.5714080 0 H 2 1.0798032 1 115.4672499 3 -4.0888944 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5602613 * 1.0823928 * 1.0777730 * 2 C 1.5602613 * 0.0000000 2.2159969 * 2.1602570 * 3 H 1.0823928 * 2.2159969 * 0.0000000 1.7503864 * 4 H 1.0777730 * 2.1602570 * 1.7503864 * 0.0000000 5 H 1.0818225 * 2.1948215 * 1.7584328 * 1.7404592 * 6 H 2.0627813 * 1.0801182 * 2.8010710 * 2.1142834 * 7 H 2.2583272 * 1.0755521 * 3.0293011 2.8954987 * 8 H 2.2470604 * 1.0798032 * 2.4437864 * 2.9100153 * H H H H 1 C 1.0818225 * 2.0627813 * 2.2583272 * 2.2470604 * 2 C 2.1948215 * 1.0801182 * 1.0755521 * 1.0798032 * 3 H 1.7584328 * 2.8010710 * 3.0293011 2.4437864 * 4 H 1.7404592 * 2.1142834 * 2.8954987 * 2.9100153 * 5 H 0.0000000 2.8135227 * 2.4352594 * 2.9931174 * 6 H 2.8135227 * 0.0000000 1.7272562 * 1.7091006 * 7 H 2.4352594 * 1.7272562 * 0.0000000 1.7729000 * 8 H 2.9931174 * 1.7091006 * 1.7729000 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08355710E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.286478380 -78.286478380 0.070631628 0.026866230 0.000000000 1.000000000 2 1 0 -78.294091102 -0.007612722 0.029865323 0.008657990 0.000000000 1.000000000 3 2 0 -78.294886668 -0.000795567 0.001136827 0.000469660 0.000000000 1.000000000 4 3 0 -78.294888512 -0.000001843 0.000431102 0.000117464 0.000000000 1.000000000 5 4 0 -78.294888637 -0.000000125 0.000014525 0.000008205 0.000000000 1.000000000 6 5 0 -78.294888638 -0.000000001 0.000004640 0.000001614 0.000000000 1.000000000 7 6 0 -78.294888638 0.000000000 0.000000630 0.000000243 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2948886378 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 245.69%, TOTAL = 95.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% NSERCH= 4 ENERGY= -78.2948886 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0128629 -0.0000811 -0.0174391 2 C 6.0 0.0145305 0.0023796 0.0402058 3 H 1.0 -0.0002467 -0.0027748 -0.0016931 4 H 1.0 0.0046711 0.0007412 0.0049846 5 H 1.0 0.0027626 0.0000191 -0.0040643 6 H 1.0 -0.0172540 0.0034608 0.0025760 7 H 1.0 0.0039839 0.0023510 -0.0130587 8 H 1.0 0.0044154 -0.0060959 -0.0115112 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5602613 0.0057939 2 STRETCH 3 1 1.0823928 -0.0026534 3 BEND 3 1 2 112.7221497 0.0028938 4 STRETCH 4 1 1.0777730 -0.0061181 5 BEND 4 1 2 108.5635422 -0.0059234 6 TORSION 4 1 2 3 119.9202261 0.0022231 7 STRETCH 5 1 1.0818225 -0.0038629 8 BEND 5 1 2 111.0488934 -0.0029634 9 TORSION 5 1 2 3 -122.2262725 -0.0050938 10 STRETCH 6 2 1.0801182 -0.0069152 11 BEND 6 2 1 101.1882579 -0.0330143 12 TORSION 6 2 1 3 -116.3612344 0.0052508 13 STRETCH 7 2 1.0755521 -0.0076947 14 BEND 7 2 1 116.7147460 0.0168182 15 TORSION 7 2 1 3 128.5714080 0.0145526 16 STRETCH 8 2 1.0798032 -0.0044886 17 BEND 8 2 1 115.4672499 0.0140787 18 TORSION 8 2 1 3 -4.0888944 -0.0202994 MAXIMUM GRADIENT = 0.0330143 RMS GRADIENT = 0.0113380 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0209981860 PREDICTED ENERGY CHANGE WAS -0.0220650453 RATIO= 0.952 GDIIS STEP HAS LENGTH = 0.426844 RADIUS OF STEP TAKEN= 0.42684 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01460013 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00011687 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7767064963 -0.0057309639 0.0133773941 C 6.0 0.7764377215 0.0002111610 -0.0153347972 H 1.0 -1.1861167685 0.9935436310 0.0860196203 H 1.0 -1.1718363108 -0.4409595020 -0.8985156065 H 1.0 -1.1686562648 -0.5750596335 0.8488187346 H 1.0 1.1480444460 -0.2008986667 -1.0173482127 H 1.0 1.2049738952 -0.6719070964 0.7174940413 H 1.0 1.1767912583 0.9610046952 0.2868379559 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9355402 1.5534210 2 STRETCH 3 1 2.0453118 1.0823324 3 BEND 3 1 2 1.9561730 112.0804545 4 STRETCH 4 1 2.0502442 1.0849425 5 BEND 4 1 2 1.9285049 110.4951891 6 TORSION 4 1 2 3 2.0767032 118.9863311 7 STRETCH 5 1 2.0490435 1.0843071 8 BEND 5 1 2 1.9580641 112.1888085 9 TORSION 5 1 2 3 -2.1069188 -120.7175541 10 STRETCH 6 2 2.0550001 1.0874592 11 BEND 6 2 1 1.9369029 110.9763617 12 TORSION 6 2 1 3 -1.8365907 -105.2288944 13 STRETCH 7 2 2.0461679 1.0827854 14 BEND 7 2 1 1.9614768 112.3843404 15 TORSION 7 2 1 3 2.2439944 128.5714080 16 STRETCH 8 2 2.0481663 1.0838430 17 BEND 8 2 1 1.9471754 111.5649302 18 TORSION 8 2 1 3 0.2471980 14.1634032 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5534210 H 1 1.0823324 2 112.0804545 H 1 1.0849425 2 110.4951891 3 118.9863311 0 H 1 1.0843071 2 112.1888085 3 -120.7175541 0 H 2 1.0874592 1 110.9763617 3 -105.2288944 0 H 2 1.0827854 1 112.3843404 3 128.5714080 0 H 2 1.0838430 1 111.5649302 3 14.1634032 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5534210 * 1.0823324 * 1.0849425 * 2 C 1.5534210 * 0.0000000 2.2019542 * 2.1841272 * 3 H 1.0823324 * 2.2019542 * 0.0000000 1.7399175 * 4 H 1.0849425 * 2.1841272 * 1.7399175 * 0.0000000 5 H 1.0843071 * 2.2047876 * 1.7443290 * 1.7524755 * 6 H 2.1920657 * 1.0874592 * 2.8447182 * 2.3352938 * 7 H 2.2060435 * 1.0827854 * 2.9815769 * 2.8834096 * 8 H 2.1967048 * 1.0838430 * 2.3716495 * 2.9810431 * H H H H 1 C 1.0843071 * 2.1920657 * 2.2060435 * 2.1967048 * 2 C 2.2047876 * 1.0874592 * 1.0827854 * 1.0838430 * 3 H 1.7443290 * 2.8447182 * 2.9815769 * 2.3716495 * 4 H 1.7524755 * 2.3352938 * 2.8834096 * 2.9810431 * 5 H 0.0000000 2.9982791 * 2.3792322 * 2.8594475 * 6 H 2.9982791 * 0.0000000 1.7985460 * 1.7469251 * 7 H 2.3792322 * 1.7985460 * 0.0000000 1.6889819 * 8 H 2.8594475 * 1.7469251 * 1.6889819 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07598897E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9085 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 310.23%, TOTAL = 95.58% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.293481526 -78.293481526 0.057175116 0.022193493 0.000000000 1.000000000 2 1 0 -78.299622714 -0.006141188 0.024932202 0.007260083 0.000000000 1.000000000 3 2 0 -78.300306338 -0.000683624 0.000973919 0.000441851 0.000000000 1.000000000 4 3 0 -78.300307787 -0.000001449 0.000352135 0.000072366 0.000000000 1.000000000 5 4 0 -78.300307877 -0.000000090 0.000018835 0.000008737 0.000000000 1.000000000 6 5 0 -78.300307878 -0.000000001 0.000002825 0.000002205 0.000000000 1.000000000 7 6 0 -78.300307878 0.000000000 0.000000792 0.000000279 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3003078783 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 243.73%, TOTAL = 95.61% NSERCH= 5 ENERGY= -78.3003079 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0031740 0.0024058 0.0029992 2 C 6.0 0.0019019 -0.0133166 -0.0075706 3 H 1.0 -0.0019493 -0.0043228 -0.0003666 4 H 1.0 0.0000240 0.0023275 -0.0001994 5 H 1.0 -0.0020242 0.0012791 -0.0015330 6 H 1.0 -0.0015455 0.0053280 -0.0048673 7 H 1.0 0.0021056 0.0136477 0.0070606 8 H 1.0 0.0046615 -0.0073487 0.0044772 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5534210 0.0071324 2 STRETCH 3 1 1.0823324 -0.0032783 3 BEND 3 1 2 112.0804545 0.0070432 4 STRETCH 4 1 1.0849425 -0.0007748 5 BEND 4 1 2 110.4951891 0.0005138 6 TORSION 4 1 2 3 118.9863311 -0.0042052 7 STRETCH 5 1 1.0843071 -0.0011210 8 BEND 5 1 2 112.1888085 0.0053420 9 TORSION 5 1 2 3 -120.7175541 0.0003288 10 STRETCH 6 2 1.0874592 0.0029714 11 BEND 6 2 1 110.9763617 -0.0054990 12 TORSION 6 2 1 3 -105.2288944 0.0119023 13 STRETCH 7 2 1.0827854 -0.0028596 14 BEND 7 2 1 112.3843404 0.0068953 15 TORSION 7 2 1 3 128.5714080 -0.0281271 16 STRETCH 8 2 1.0838430 -0.0035443 17 BEND 8 2 1 111.5649302 0.0128892 18 TORSION 8 2 1 3 14.1634032 0.0125794 MAXIMUM GRADIENT = 0.0128892 RMS GRADIENT = 0.0063817 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0054192406 PREDICTED ENERGY CHANGE WAS -0.0070944064 RATIO= 0.764 GDIIS STEP HAS LENGTH = 0.121158 RADIUS OF STEP TAKEN= 0.12116 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00126535 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000088 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.59% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7723107297 -0.0053540800 0.0117390099 C 6.0 0.7721891275 0.0014807446 -0.0098407511 H 1.0 -1.1595505015 1.0047021837 0.1111754346 H 1.0 -1.1638242892 -0.4265818580 -0.9089426147 H 1.0 -1.1480617888 -0.6017780404 0.8369068865 H 1.0 1.1386551802 -0.2298840137 -1.0057305928 H 1.0 1.1920867621 -0.6948206129 0.7103044902 H 1.0 1.1421425331 0.9944815612 0.2336842228 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9189952 1.5446657 2 STRETCH 3 1 2.0528166 1.0863038 3 BEND 3 1 2 1.9322143 110.7077258 4 STRETCH 4 1 2.0513500 1.0855277 5 BEND 4 1 2 1.9288968 110.5176480 6 TORSION 4 1 2 3 2.0888377 119.6815836 7 STRETCH 5 1 2.0508643 1.0852707 8 BEND 5 1 2 1.9382548 111.0538199 9 TORSION 5 1 2 3 -2.1057047 -120.6479947 10 STRETCH 6 2 2.0524406 1.0861048 11 BEND 6 2 1 1.9275610 110.4411080 12 TORSION 6 2 1 3 -1.8944926 -108.5464310 13 STRETCH 7 2 2.0525582 1.0861670 14 BEND 7 2 1 1.9545954 111.9900691 15 TORSION 7 2 1 3 2.2439944 128.5714080 16 STRETCH 8 2 2.0546986 1.0872997 17 BEND 8 2 1 1.9189100 109.9454432 18 TORSION 8 2 1 3 0.1531066 8.7723646 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5446657 H 1 1.0863038 2 110.7077258 H 1 1.0855277 2 110.5176480 3 119.6815836 0 H 1 1.0852707 2 111.0538199 3 -120.6479947 0 H 2 1.0861048 1 110.4411080 3 -108.5464310 0 H 2 1.0861670 1 111.9900691 3 128.5714080 0 H 2 1.0872997 1 109.9454432 3 8.7723646 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5446657 * 1.0863038 * 1.0855277 * 2 C 1.5446657 * 0.0000000 2.1800725 * 2.1771012 * 3 H 1.0863038 * 2.1800725 * 0.0000000 1.7576214 * 4 H 1.0855277 * 2.1771012 * 1.7576214 * 0.0000000 5 H 1.0852707 * 2.1836360 * 1.7628377 * 1.7546888 * 6 H 2.1765681 * 1.0861048 * 2.8378569 * 2.3128921 * 7 H 2.1959543 * 1.0861670 * 2.9626899 * 2.8712767 * 8 H 2.1711891 * 1.0872997 * 2.3049737 * 2.9398130 * H H H H 1 C 1.0852707 * 2.1765681 * 2.1959543 * 2.1711891 * 2 C 2.1836360 * 1.0861048 * 1.0861670 * 1.0872997 * 3 H 1.7628377 * 2.8378569 * 2.9626899 * 2.3049737 * 4 H 1.7546888 * 2.3128921 * 2.8712767 * 2.9398130 * 5 H 0.0000000 2.9601845 * 2.3454169 * 2.8560389 * 6 H 2.9601845 * 0.0000000 1.7787067 * 1.7421918 * 7 H 2.3454169 * 1.7787067 * 0.0000000 1.7559622 * 8 H 2.8560389 * 1.7421918 * 1.7559622 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.58% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07968511E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301224276 -78.301224276 0.011385231 0.005169034 0.000000000 1.000000000 2 1 0 -78.301498972 -0.000274696 0.005161705 0.001714605 0.000000000 1.000000000 3 2 0 -78.301528824 -0.000029851 0.000120408 0.000063746 0.000000000 1.000000000 4 3 0 -78.301528874 -0.000000050 0.000043342 0.000014631 0.000000000 1.000000000 5 4 0 -78.301528877 -0.000000003 0.000002430 0.000001217 0.000000000 1.000000000 6 5 0 -78.301528877 0.000000000 0.000000534 0.000000228 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3015288767 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 867.38%, TOTAL = 95.63% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% NSERCH= 6 ENERGY= -78.3015289 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001356 0.0020721 0.0006870 2 C 6.0 -0.0010419 -0.0099860 0.0016358 3 H 1.0 0.0010638 0.0016109 -0.0000649 4 H 1.0 0.0014240 0.0001059 -0.0007384 5 H 1.0 0.0011273 -0.0014387 -0.0006124 6 H 1.0 -0.0018623 0.0039107 -0.0024236 7 H 1.0 0.0001353 0.0016371 0.0035301 8 H 1.0 -0.0009819 0.0020878 -0.0020136 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5446657 -0.0037710 2 STRETCH 3 1 1.0863038 0.0011127 3 BEND 3 1 2 110.7077258 -0.0032155 4 STRETCH 4 1 1.0855277 0.0000716 5 BEND 4 1 2 110.5176480 -0.0031973 6 TORSION 4 1 2 3 119.6815836 -0.0007438 7 STRETCH 5 1 1.0852707 -0.0000653 8 BEND 5 1 2 111.0538199 -0.0024304 9 TORSION 5 1 2 3 -120.6479947 -0.0029071 10 STRETCH 6 2 1.0861048 0.0007609 11 BEND 6 2 1 110.4411080 -0.0045487 12 TORSION 6 2 1 3 -108.5464310 0.0084151 13 STRETCH 7 2 1.0861670 0.0013433 14 BEND 7 2 1 111.9900691 -0.0009071 15 TORSION 7 2 1 3 128.5714080 -0.0069043 16 STRETCH 8 2 1.0872997 0.0011217 17 BEND 8 2 1 109.9454432 -0.0029008 18 TORSION 8 2 1 3 8.7723646 -0.0047807 MAXIMUM GRADIENT = 0.0084151 RMS GRADIENT = 0.0031462 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0012209983 PREDICTED ENERGY CHANGE WAS -0.0013763526 RATIO= 0.887 GDIIS STEP HAS LENGTH = 0.038382 RADIUS OF STEP TAKEN= 0.03838 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00010746 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7737755643 -0.0058952216 0.0108747553 C 6.0 0.7739760563 0.0038294185 -0.0095470287 H 1.0 -1.1705802126 0.9981915412 0.1181301916 H 1.0 -1.1772993266 -0.4229256687 -0.9061383850 H 1.0 -1.1558309297 -0.6002655707 0.8345046594 H 1.0 1.1487854641 -0.2445345709 -0.9993963073 H 1.0 1.1981946420 -0.6969148255 0.7041878003 H 1.0 1.1543431388 0.9910463360 0.2329030959 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9251390 1.5479169 2 STRETCH 3 1 2.0502857 1.0849645 3 BEND 3 1 2 1.9403311 111.1727816 4 STRETCH 4 1 2.0507307 1.0851999 5 BEND 4 1 2 1.9423558 111.2887911 6 TORSION 4 1 2 3 2.0942427 119.9912660 7 STRETCH 5 1 2.0506869 1.0851768 8 BEND 5 1 2 1.9449492 111.4373783 9 TORSION 5 1 2 3 -2.0958738 -120.0847256 10 STRETCH 6 2 2.0544794 1.0871837 11 BEND 6 2 1 1.9340233 110.8113729 12 TORSION 6 2 1 3 -1.9211582 -110.0742562 13 STRETCH 7 2 2.0531344 1.0864720 14 BEND 7 2 1 1.9581015 112.1909530 15 TORSION 7 2 1 3 2.2439944 128.5714080 16 STRETCH 8 2 2.0510785 1.0853840 17 BEND 8 2 1 1.9317584 110.6816025 18 TORSION 8 2 1 3 0.1451632 8.3172414 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5479169 H 1 1.0849645 2 111.1727816 H 1 1.0851999 2 111.2887911 3 119.9912660 0 H 1 1.0851768 2 111.4373783 3 -120.0847256 0 H 2 1.0871837 1 110.8113729 3 -110.0742562 0 H 2 1.0864720 1 112.1909530 3 128.5714080 0 H 2 1.0853840 1 110.6816025 3 8.3172414 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5479169 * 1.0849645 * 1.0851999 * 2 C 1.5479169 * 0.0000000 2.1877743 * 2.1893998 * 3 H 1.0849645 * 2.1877743 * 0.0000000 1.7517835 * 4 H 1.0851999 * 2.1893998 * 1.7517835 * 0.0000000 5 H 1.0851768 * 2.1912346 * 1.7517063 * 1.7497853 * 6 H 2.1849113 * 1.0871837 * 2.8587918 * 2.3347785 * 7 H 2.2015580 * 1.0864720 * 2.9711855 * 2.8829138 * 8 H 2.1819328 * 1.0853840 * 2.3277656 * 2.9552139 * H H H H 1 C 1.0851768 * 2.1849113 * 2.2015580 * 2.1819328 * 2 C 2.1912346 * 1.0871837 * 1.0864720 * 1.0853840 * 3 H 1.7517063 * 2.8587918 * 2.9711855 * 2.3277656 * 4 H 1.7497853 * 2.3347785 * 2.8829138 * 2.9552139 * 5 H 0.0000000 2.9666469 * 2.3596101 * 2.8689898 * 6 H 2.9666469 * 0.0000000 1.7633173 * 1.7450653 * 7 H 2.3596101 * 1.7633173 * 0.0000000 1.7530673 * 8 H 2.8689898 * 1.7450653 * 1.7530673 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07746019E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301721200 -78.301721200 0.002717510 0.001272791 0.000000000 1.000000000 2 1 0 -78.301740590 -0.000019390 0.001119438 0.000280648 0.000000000 1.000000000 3 2 0 -78.301742241 -0.000001652 0.000046015 0.000029175 0.000000000 1.000000000 4 3 0 -78.301742251 -0.000000009 0.000017027 0.000008330 0.000000000 1.000000000 5 4 0 -78.301742251 -0.000000001 0.000001626 0.000000804 0.000000000 1.000000000 6 5 0 -78.301742251 0.000000000 0.000000272 0.000000128 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3017422513 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 266.91%, TOTAL = 95.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% NSERCH= 7 ENERGY= -78.3017423 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0005545 0.0017444 -0.0009837 2 C 6.0 -0.0009782 -0.0036703 0.0033068 3 H 1.0 -0.0003104 -0.0006479 0.0004215 4 H 1.0 -0.0005918 0.0005128 0.0003995 5 H 1.0 -0.0005992 -0.0002101 -0.0010160 6 H 1.0 0.0001548 0.0014416 -0.0018727 7 H 1.0 0.0018670 0.0008558 0.0015355 8 H 1.0 -0.0000968 -0.0000263 -0.0017908 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5479169 0.0009224 2 STRETCH 3 1 1.0849645 -0.0004444 3 BEND 3 1 2 111.1727816 0.0010564 4 STRETCH 4 1 1.0851999 -0.0003146 5 BEND 4 1 2 111.2887911 0.0015582 6 TORSION 4 1 2 3 119.9912660 -0.0005934 7 STRETCH 5 1 1.0851768 -0.0004451 8 BEND 5 1 2 111.4373783 0.0016518 9 TORSION 5 1 2 3 -120.0847256 -0.0014645 10 STRETCH 6 2 1.0871837 0.0014291 11 BEND 6 2 1 110.8113729 -0.0007015 12 TORSION 6 2 1 3 -110.0742562 0.0035672 13 STRETCH 7 2 1.0864720 0.0011857 14 BEND 7 2 1 112.1909530 0.0031134 15 TORSION 7 2 1 3 128.5714080 -0.0032208 16 STRETCH 8 2 1.0853840 -0.0004578 17 BEND 8 2 1 110.6816025 0.0001937 18 TORSION 8 2 1 3 8.3172414 -0.0033227 MAXIMUM GRADIENT = 0.0035672 RMS GRADIENT = 0.0016289 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002133746 PREDICTED ENERGY CHANGE WAS -0.0002010085 RATIO= 1.062 GDIIS STEP HAS LENGTH = 0.024590 RADIUS OF STEP TAKEN= 0.02459 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00006186 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000028 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7738443642 -0.0065054332 0.0105767132 C 6.0 0.7735629418 0.0051268165 -0.0112463838 H 1.0 -1.1695261320 0.9979141009 0.1199275192 H 1.0 -1.1768403822 -0.4265655420 -0.9054009147 H 1.0 -1.1490570078 -0.5955834615 0.8416333425 H 1.0 1.1546732957 -0.2476588278 -0.9960428607 H 1.0 1.1867017417 -0.6989524031 0.7037401118 H 1.0 1.1573993324 0.9872611641 0.2441165254 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9245494 1.5476049 2 STRETCH 3 1 2.0504880 1.0850715 3 BEND 3 1 2 1.9380746 111.0434929 4 STRETCH 4 1 2.0509156 1.0852978 5 BEND 4 1 2 1.9415130 111.2404991 6 TORSION 4 1 2 3 2.0984616 120.2329939 7 STRETCH 5 1 2.0514216 1.0855656 8 BEND 5 1 2 1.9395656 111.1289220 9 TORSION 5 1 2 3 -2.0854982 -119.4902423 10 STRETCH 6 2 2.0518717 1.0858038 11 BEND 6 2 1 1.9411965 111.2223688 12 TORSION 6 2 1 3 -1.9288765 -110.5164809 13 STRETCH 7 2 2.0506941 1.0851806 14 BEND 7 2 1 1.9460340 111.4995346 15 TORSION 7 2 1 3 2.2439944 128.5714080 16 STRETCH 8 2 2.0502688 1.0849555 17 BEND 8 2 1 1.9360868 110.9296017 18 TORSION 8 2 1 3 0.1575989 9.0297530 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5476049 H 1 1.0850715 2 111.0434929 H 1 1.0852978 2 111.2404991 3 120.2329939 0 H 1 1.0855656 2 111.1289220 3 -119.4902423 0 H 2 1.0858038 1 111.2223688 3 -110.5164809 0 H 2 1.0851806 1 111.4995346 3 128.5714080 0 H 2 1.0849555 1 110.9296017 3 9.0297530 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5476049 * 1.0850715 * 1.0852978 * 2 C 1.5476049 * 0.0000000 2.1859616 * 2.1885940 * 3 H 1.0850715 * 2.1859616 * 0.0000000 1.7551337 * 4 H 1.0852978 * 2.1885940 * 1.7551337 * 0.0000000 5 H 1.0855656 * 2.1874012 * 1.7494321 * 1.7554110 * 6 H 2.1887481 * 1.0858038 * 2.8633450 * 2.3401238 * 7 H 2.1917343 * 1.0851806 * 2.9617567 * 2.8722571 * 8 H 2.1844485 * 1.0849555 * 2.3302615 * 2.9612449 * H H H H 1 C 1.0855656 * 2.1887481 * 2.1917343 * 2.1844485 * 2 C 2.1874012 * 1.0858038 * 1.0851806 * 1.0849555 * 3 H 1.7494321 * 2.8633450 * 2.9617567 * 2.3302615 * 4 H 1.7554110 * 2.3401238 * 2.8722571 * 2.9612449 * 5 H 0.0000000 2.9673690 * 2.3421077 * 2.8604483 * 6 H 2.9673690 * 0.0000000 1.7589639 * 1.7501515 * 7 H 2.3421077 * 1.7589639 * 0.0000000 1.7479785 * 8 H 2.8604483 * 1.7501515 * 1.7479785 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 1828.68%, TOTAL = 95.65% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07830180E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.60% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301808771 -78.301808771 0.002784191 0.001464036 0.000000000 1.000000000 2 1 0 -78.301830317 -0.000021546 0.001361248 0.000512927 0.000000000 1.000000000 3 2 0 -78.301832721 -0.000002404 0.000054985 0.000031725 0.000000000 1.000000000 4 3 0 -78.301832729 -0.000000008 0.000022235 0.000007392 0.000000000 1.000000000 5 4 0 -78.301832730 -0.000000001 0.000000818 0.000000481 0.000000000 1.000000000 6 5 0 -78.301832730 0.000000000 0.000000264 0.000000121 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3018327296 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.5 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 240.08%, TOTAL = 95.63% NSERCH= 8 ENERGY= -78.3018327 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002462 0.0003094 -0.0014743 2 C 6.0 -0.0004656 -0.0020788 0.0002668 3 H 1.0 0.0000372 -0.0005694 0.0012716 4 H 1.0 0.0000214 0.0005283 -0.0001857 5 H 1.0 -0.0001916 0.0002540 0.0000829 6 H 1.0 0.0001940 0.0005349 -0.0004637 7 H 1.0 0.0005818 0.0017054 0.0010237 8 H 1.0 0.0000691 -0.0006837 -0.0005213 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5476049 0.0003709 2 STRETCH 3 1 1.0850715 -0.0004125 3 BEND 3 1 2 111.0434929 0.0002926 4 STRETCH 4 1 1.0852978 -0.0000557 5 BEND 4 1 2 111.2404991 -0.0000173 6 TORSION 4 1 2 3 120.2329939 -0.0010658 7 STRETCH 5 1 1.0855656 -0.0000081 8 BEND 5 1 2 111.1289220 0.0004262 9 TORSION 5 1 2 3 -119.4902423 0.0004874 10 STRETCH 6 2 1.0858038 0.0003641 11 BEND 6 2 1 111.2223688 0.0001601 12 TORSION 6 2 1 3 -110.5164809 0.0012098 13 STRETCH 7 2 1.0851806 -0.0002105 14 BEND 7 2 1 111.4995346 0.0014485 15 TORSION 7 2 1 3 128.5714080 -0.0036956 16 STRETCH 8 2 1.0849555 -0.0007172 17 BEND 8 2 1 110.9296017 0.0007189 18 TORSION 8 2 1 3 9.0297530 -0.0006256 MAXIMUM GRADIENT = 0.0014485 RMS GRADIENT = 0.0006298 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000904784 PREDICTED ENERGY CHANGE WAS -0.0000691948 RATIO= 1.308 GDIIS STEP HAS LENGTH = 0.012632 RADIUS OF STEP TAKEN= 0.01263 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001642 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.62% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7735736962 -0.0063503501 0.0103372659 C 6.0 0.7737499432 0.0057531653 -0.0119154266 H 1.0 -1.1696070937 0.9983655983 0.1213510827 H 1.0 -1.1792420524 -0.4305919570 -0.9024157563 H 1.0 -1.1462837963 -0.5964440555 0.8416575725 H 1.0 1.1559930995 -0.2502450007 -0.9946398031 H 1.0 1.1796751303 -0.7015808201 0.7043089390 H 1.0 1.1573661691 0.9876068904 0.2485289250 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9244097 1.5475310 2 STRETCH 3 1 2.0515679 1.0856430 3 BEND 3 1 2 1.9379657 111.0372556 4 STRETCH 4 1 2.0507367 1.0852031 5 BEND 4 1 2 1.9441401 111.3910253 6 TORSION 4 1 2 3 2.1048385 120.5983648 7 STRETCH 5 1 2.0512164 1.0854570 8 BEND 5 1 2 1.9375487 111.0133642 9 TORSION 5 1 2 3 -2.0846475 -119.4415024 10 STRETCH 6 2 2.0504984 1.0850770 11 BEND 6 2 1 1.9427149 111.3093657 12 TORSION 6 2 1 3 -1.9341022 -110.8158931 13 STRETCH 7 2 2.0510920 1.0853912 14 BEND 7 2 1 1.9383719 111.0605298 15 TORSION 7 2 1 3 2.2439944 128.5714080 16 STRETCH 8 2 2.0519236 1.0858312 17 BEND 8 2 1 1.9357099 110.9080081 18 TORSION 8 2 1 3 0.1611610 9.2338464 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5475310 H 1 1.0856430 2 111.0372556 H 1 1.0852031 2 111.3910253 3 120.5983648 0 H 1 1.0854570 2 111.0133642 3 -119.4415024 0 H 2 1.0850770 1 111.3093657 3 -110.8158931 0 H 2 1.0853912 1 111.0605298 3 128.5714080 0 H 2 1.0858312 1 110.9080081 3 9.2338464 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5475310 * 1.0856430 * 1.0852031 * 2 C 1.5475310 * 0.0000000 2.1862470 * 2.1903346 * 3 H 1.0856430 * 2.1862470 * 0.0000000 1.7578712 * 4 H 1.0852031 * 2.1903346 * 1.7578712 * 0.0000000 5 H 1.0854570 * 2.1858083 * 1.7500866 * 1.7522514 * 6 H 2.1892217 * 1.0850770 * 2.8658123 * 2.3440037 * 7 H 2.1863493 * 1.0853912 * 2.9578345 * 2.8669652 * 8 H 2.1847689 * 1.0858312 * 2.3304709 * 2.9657545 * H H H H 1 C 1.0854570 * 2.1892217 * 2.1863493 * 2.1847689 * 2 C 2.1858083 * 1.0850770 * 1.0853912 * 1.0858312 * 3 H 1.7500866 * 2.8658123 * 2.9578345 * 2.3304709 * 4 H 1.7522514 * 2.3440037 * 2.8669652 * 2.9657545 * 5 H 0.0000000 2.9651848 * 2.3323815 * 2.8579402 * 6 H 2.9651848 * 0.0000000 1.7580363 * 1.7543511 * 7 H 2.3323815 * 1.7580363 * 0.0000000 1.7497395 * 8 H 2.8579402 * 1.7543511 * 1.7497395 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.61% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07833555E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301838679 -78.301838679 0.001608444 0.000665088 0.000000000 1.000000000 2 1 0 -78.301843940 -0.000005261 0.000764876 0.000229982 0.000000000 1.000000000 3 2 0 -78.301844531 -0.000000591 0.000022160 0.000013643 0.000000000 1.000000000 4 3 0 -78.301844533 -0.000000002 0.000008469 0.000003085 0.000000000 1.000000000 5 4 0 -78.301844533 0.000000000 0.000000421 0.000000163 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3018445330 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 253.35%, TOTAL = 95.60% NSERCH= 9 ENERGY= -78.3018445 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001808 0.0001338 -0.0017276 2 C 6.0 0.0002728 -0.0015741 -0.0014869 3 H 1.0 0.0001028 0.0000447 0.0016461 4 H 1.0 -0.0001877 -0.0000554 0.0002967 5 H 1.0 -0.0001695 -0.0000189 -0.0002971 6 H 1.0 -0.0001276 0.0000325 0.0001965 7 H 1.0 -0.0001163 0.0012640 0.0012082 8 H 1.0 0.0000447 0.0001733 0.0001642 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5475310 0.0000716 2 STRETCH 3 1 1.0856430 0.0001722 3 BEND 3 1 2 111.0372556 -0.0003104 4 STRETCH 4 1 1.0852031 -0.0001577 5 BEND 4 1 2 111.3910253 0.0005503 6 TORSION 4 1 2 3 120.5983648 0.0003274 7 STRETCH 5 1 1.0854570 -0.0001591 8 BEND 5 1 2 111.0133642 0.0004887 9 TORSION 5 1 2 3 -119.4415024 -0.0003598 10 STRETCH 6 2 1.0850770 -0.0002306 11 BEND 6 2 1 111.3093657 -0.0001020 12 TORSION 6 2 1 3 -110.8158931 -0.0000334 13 STRETCH 7 2 1.0853912 -0.0000700 14 BEND 7 2 1 111.0605298 -0.0002168 15 TORSION 7 2 1 3 128.5714080 -0.0033455 16 STRETCH 8 2 1.0858312 0.0002119 17 BEND 8 2 1 110.9080081 -0.0000702 18 TORSION 8 2 1 3 9.2338464 0.0002179 MAXIMUM GRADIENT = 0.0005503 RMS GRADIENT = 0.0002553 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000118034 PREDICTED ENERGY CHANGE WAS -0.0000146253 RATIO= 0.807 GDIIS STEP HAS LENGTH = 0.003197 RADIUS OF STEP TAKEN= 0.00320 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000105 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.59% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7736387550 -0.0062636914 0.0103300801 C 6.0 0.7736364352 0.0057179358 -0.0117908121 H 1.0 -1.1706129923 0.9978603122 0.1216175346 H 1.0 -1.1777929095 -0.4298268277 -0.9036205734 H 1.0 -1.1451206110 -0.5964289662 0.8423672326 H 1.0 1.1558126787 -0.2508312953 -0.9947440194 H 1.0 1.1802043704 -0.7017947056 0.7041059810 H 1.0 1.1575370856 0.9875197785 0.2476666006 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9243128 1.5474797 2 STRETCH 3 1 2.0512352 1.0854669 3 BEND 3 1 2 1.9390345 111.0984935 4 STRETCH 4 1 2.0510730 1.0853811 5 BEND 4 1 2 1.9426004 111.3028051 6 TORSION 4 1 2 3 2.1041475 120.5587705 7 STRETCH 5 1 2.0515322 1.0856241 8 BEND 5 1 2 1.9361743 110.9346150 9 TORSION 5 1 2 3 -2.0839476 -119.4014047 10 STRETCH 6 2 2.0510914 1.0853908 11 BEND 6 2 1 1.9424733 111.2955197 12 TORSION 6 2 1 3 -1.9348832 -110.8606419 13 STRETCH 7 2 2.0513583 1.0855321 14 BEND 7 2 1 1.9390751 111.1008204 15 TORSION 7 2 1 3 2.2439944 128.5714080 16 STRETCH 8 2 2.0515784 1.0856485 17 BEND 8 2 1 1.9360146 110.9254642 18 TORSION 8 2 1 3 0.1598496 9.1587077 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5474797 H 1 1.0854669 2 111.0984935 H 1 1.0853811 2 111.3028051 3 120.5587705 0 H 1 1.0856241 2 110.9346150 3 -119.4014047 0 H 2 1.0853908 1 111.2955197 3 -110.8606419 0 H 2 1.0855321 1 111.1008204 3 128.5714080 0 H 2 1.0856485 1 110.9254642 3 9.1587077 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5474797 * 1.0854669 * 1.0853811 * 2 C 1.5474797 * 0.0000000 2.1868356 * 2.1893232 * 3 H 1.0854669 * 2.1868356 * 0.0000000 1.7576846 * 4 H 1.0853811 * 2.1893232 * 1.7576846 * 0.0000000 5 H 1.0856241 * 2.1849017 * 1.7498252 * 1.7542227 * 6 H 2.1892396 * 1.0853908 * 2.8666619 * 2.3422335 * 7 H 2.1869137 * 1.0855321 * 2.9587941 * 2.8668628 * 8 H 2.1848053 * 1.0856485 * 2.3315827 * 2.9644729 * H H H H 1 C 1.0856241 * 2.1892396 * 2.1869137 * 2.1848053 * 2 C 2.1849017 * 1.0853908 * 1.0855321 * 1.0856485 * 3 H 1.7498252 * 2.8666619 * 2.9587941 * 2.3315827 * 4 H 1.7542227 * 2.3422335 * 2.8668628 * 2.9644729 * 5 H 0.0000000 2.9645758 * 2.3318135 * 2.8574105 * 6 H 2.9645758 * 0.0000000 1.7578550 * 1.7541666 * 7 H 2.3318135 * 1.7578550 * 0.0000000 1.7500383 * 8 H 2.8574105 * 1.7541666 * 1.7500383 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.58% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07829546E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301845709 -78.301845709 0.000258234 0.000113243 0.000000000 1.000000000 2 1 0 -78.301845937 -0.000000227 0.000119637 0.000038908 0.000000000 1.000000000 3 2 0 -78.301845962 -0.000000025 0.000004803 0.000002656 0.000000000 1.000000000 4 3 0 -78.301845962 0.000000000 0.000001850 0.000000636 0.000000000 1.000000000 5 4 0 -78.301845962 0.000000000 0.000000117 0.000000053 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3018459617 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 403.25%, TOTAL = 95.66% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.64% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.58% NSERCH= 10 ENERGY= -78.3018460 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000116 0.0004077 -0.0017454 2 C 6.0 -0.0000091 -0.0014294 -0.0010829 3 H 1.0 0.0000189 -0.0001714 0.0016285 4 H 1.0 -0.0000096 0.0000533 -0.0000602 5 H 1.0 0.0000169 0.0000391 0.0000543 6 H 1.0 -0.0000027 -0.0000564 -0.0000310 7 H 1.0 0.0000233 0.0011181 0.0011923 8 H 1.0 -0.0000262 0.0000389 0.0000444 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5474797 -0.0000190 2 STRETCH 3 1 1.0854669 0.0000015 3 BEND 3 1 2 111.0984935 0.0000113 4 STRETCH 4 1 1.0853811 0.0000335 5 BEND 4 1 2 111.3028051 -0.0000085 6 TORSION 4 1 2 3 120.5587705 -0.0001407 7 STRETCH 5 1 1.0856241 0.0000146 8 BEND 5 1 2 110.9346150 -0.0000476 9 TORSION 5 1 2 3 -119.4014047 0.0001214 10 STRETCH 6 2 1.0853908 0.0000405 11 BEND 6 2 1 111.2955197 -0.0000382 12 TORSION 6 2 1 3 -110.8606419 -0.0000890 13 STRETCH 7 2 1.0855321 0.0000663 14 BEND 7 2 1 111.1008204 -0.0000198 15 TORSION 7 2 1 3 128.5714080 -0.0031260 16 STRETCH 8 2 1.0856485 0.0000365 17 BEND 8 2 1 110.9254642 -0.0000870 18 TORSION 8 2 1 3 9.1587077 0.0000618 MAXIMUM GRADIENT = 0.0001407 RMS GRADIENT = 0.0000611 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000014286 PREDICTED ENERGY CHANGE WAS -0.0000015582 RATIO= 0.917 GDIIS STEP HAS LENGTH = 0.000782 RADIUS OF STEP TAKEN= 0.00078 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000007 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.57% NSERCH= 11 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7736605625 -0.0062227105 0.0103461759 C 6.0 0.7736170628 0.0057060211 -0.0117691393 H 1.0 -1.1705727400 0.9979086763 0.1216189704 H 1.0 -1.1776202345 -0.4301156180 -0.9035079967 H 1.0 -1.1452541839 -0.5966888643 0.8421186450 H 1.0 1.1558450342 -0.2506377030 -0.9947184336 H 1.0 1.1802857738 -0.7017025014 0.7040256621 H 1.0 1.1578342947 0.9873882201 0.2474062035 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9243165 1.5474816 2 STRETCH 3 1 2.0512024 1.0854496 3 BEND 3 1 2 1.9390128 111.0972482 4 STRETCH 4 1 2.0510260 1.0853562 5 BEND 4 1 2 1.9424100 111.2918962 6 TORSION 4 1 2 3 2.1044874 120.5782481 7 STRETCH 5 1 2.0515304 1.0856231 8 BEND 5 1 2 1.9362606 110.9395628 9 TORSION 5 1 2 3 -2.0843623 -119.4251622 10 STRETCH 6 2 2.0510273 1.0853569 11 BEND 6 2 1 1.9425434 111.2995361 12 TORSION 6 2 1 3 -1.9346637 -110.8480619 13 STRETCH 7 2 2.0511743 1.0854347 14 BEND 7 2 1 1.9392380 111.1101557 15 TORSION 7 2 1 3 2.2439944 128.5714080 16 STRETCH 8 2 2.0514582 1.0855849 17 BEND 8 2 1 1.9363202 110.9429733 18 TORSION 8 2 1 3 0.1596236 9.1457568 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5474816 H 1 1.0854496 2 111.0972482 H 1 1.0853562 2 111.2918962 3 120.5782481 0 H 1 1.0856231 2 110.9395628 3 -119.4251622 0 H 2 1.0853569 1 111.2995361 3 -110.8480619 0 H 2 1.0854347 1 111.1101557 3 128.5714080 0 H 2 1.0855849 1 110.9429733 3 9.1457568 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5474816 * 1.0854496 * 1.0853562 * 2 C 1.5474816 * 0.0000000 2.1868087 * 2.1891701 * 3 H 1.0854496 * 2.1868087 * 0.0000000 1.7578932 * 4 H 1.0853562 * 2.1891701 * 1.7578932 * 0.0000000 5 H 1.0856231 * 2.1849647 * 1.7500006 * 1.7538548 * 6 H 2.1892660 * 1.0853569 * 2.8665828 * 2.3421340 * 7 H 2.1869590 * 1.0854347 * 2.9587855 * 2.8666434 * 8 H 2.1849788 * 1.0855849 * 2.3318260 * 2.9645014 * H H H H 1 C 1.0856231 * 2.1892660 * 2.1869590 * 2.1849788 * 2 C 2.1849647 * 1.0853569 * 1.0854347 * 1.0855849 * 3 H 1.7500006 * 2.8665828 * 2.9587855 * 2.3318260 * 4 H 1.7538548 * 2.3421340 * 2.8666434 * 2.9645014 * 5 H 0.0000000 2.9645876 * 2.3320021 * 2.8578313 * 6 H 2.9645876 * 0.0000000 1.7577794 * 1.7537348 * 7 H 2.3320021 * 1.7577794 * 0.0000000 1.7498665 * 8 H 2.8578313 * 1.7537348 * 1.7498665 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07833244E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 308.60%, TOTAL = 95.68% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301846023 -78.301846023 0.000057037 0.000028211 0.000000000 1.000000000 2 1 0 -78.301846034 -0.000000010 0.000024195 0.000009912 0.000000000 1.000000000 3 2 0 -78.301846034 -0.000000001 0.000001726 0.000000874 0.000000000 1.000000000 4 3 0 -78.301846034 0.000000000 0.000000571 0.000000219 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3018460345 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.65% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.63% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% NSERCH= 11 ENERGY= -78.3018460 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000615 0.0005006 -0.0017413 2 C 6.0 -0.0000257 -0.0014759 -0.0010080 3 H 1.0 0.0000526 -0.0001644 0.0016334 4 H 1.0 0.0000088 -0.0000073 -0.0000081 5 H 1.0 -0.0000046 -0.0000114 0.0000028 6 H 1.0 0.0000154 0.0000032 0.0000001 7 H 1.0 0.0000060 0.0011847 0.0011371 8 H 1.0 0.0000090 -0.0000296 -0.0000161 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5474816 0.0000006 2 STRETCH 3 1 1.0854496 -0.0000038 3 BEND 3 1 2 111.0972482 -0.0000586 4 STRETCH 4 1 1.0853562 0.0000064 5 BEND 4 1 2 111.2918962 -0.0000246 6 TORSION 4 1 2 3 120.5782481 0.0000063 7 STRETCH 5 1 1.0856231 0.0000099 8 BEND 5 1 2 110.9395628 0.0000026 9 TORSION 5 1 2 3 -119.4251622 -0.0000146 10 STRETCH 6 2 1.0853569 0.0000046 11 BEND 6 2 1 111.2995361 0.0000304 12 TORSION 6 2 1 3 -110.8480619 0.0000054 13 STRETCH 7 2 1.0854347 -0.0000200 14 BEND 7 2 1 111.1101557 0.0000134 15 TORSION 7 2 1 3 128.5714080 -0.0031420 16 STRETCH 8 2 1.0855849 -0.0000274 17 BEND 8 2 1 110.9429733 0.0000412 18 TORSION 8 2 1 3 9.1457568 -0.0000146 MAXIMUM GRADIENT = 0.0000586 RMS GRADIENT = 0.0000219 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7736605625 -0.0062227105 0.0103461759 C 6.0 0.7736170628 0.0057060211 -0.0117691393 H 1.0 -1.1705727400 0.9979086763 0.1216189704 H 1.0 -1.1776202345 -0.4301156180 -0.9035079967 H 1.0 -1.1452541839 -0.5966888643 0.8421186450 H 1.0 1.1558450342 -0.2506377030 -0.9947184336 H 1.0 1.1802857738 -0.7017025014 0.7040256621 H 1.0 1.1578342947 0.9873882201 0.2474062035 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9243165 1.5474816 2 STRETCH 3 1 2.0512024 1.0854496 3 BEND 3 1 2 1.9390128 111.0972482 4 STRETCH 4 1 2.0510260 1.0853562 5 BEND 4 1 2 1.9424100 111.2918962 6 TORSION 4 1 2 3 2.1044874 120.5782481 7 STRETCH 5 1 2.0515304 1.0856231 8 BEND 5 1 2 1.9362606 110.9395628 9 TORSION 5 1 2 3 -2.0843623 -119.4251622 10 STRETCH 6 2 2.0510273 1.0853569 11 BEND 6 2 1 1.9425434 111.2995361 12 TORSION 6 2 1 3 -1.9346637 -110.8480619 13 STRETCH 7 2 2.0511743 1.0854347 14 BEND 7 2 1 1.9392380 111.1101557 15 TORSION 7 2 1 3 2.2439944 128.5714080 16 STRETCH 8 2 2.0514582 1.0855849 17 BEND 8 2 1 1.9363202 110.9429733 18 TORSION 8 2 1 3 0.1596236 9.1457568 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5474816 H 1 1.0854496 2 111.0972482 H 1 1.0853562 2 111.2918962 3 120.5782481 0 H 1 1.0856231 2 110.9395628 3 -119.4251622 0 H 2 1.0853569 1 111.2995361 3 -110.8480619 0 H 2 1.0854347 1 111.1101557 3 128.5714080 0 H 2 1.0855849 1 110.9429733 3 9.1457568 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5474816 * 1.0854496 * 1.0853562 * 2 C 1.5474816 * 0.0000000 2.1868087 * 2.1891701 * 3 H 1.0854496 * 2.1868087 * 0.0000000 1.7578932 * 4 H 1.0853562 * 2.1891701 * 1.7578932 * 0.0000000 5 H 1.0856231 * 2.1849647 * 1.7500006 * 1.7538548 * 6 H 2.1892660 * 1.0853569 * 2.8665828 * 2.3421340 * 7 H 2.1869590 * 1.0854347 * 2.9587855 * 2.8666434 * 8 H 2.1849788 * 1.0855849 * 2.3318260 * 2.9645014 * H H H H 1 C 1.0856231 * 2.1892660 * 2.1869590 * 2.1849788 * 2 C 2.1849647 * 1.0853569 * 1.0854347 * 1.0855849 * 3 H 1.7500006 * 2.8665828 * 2.9587855 * 2.3318260 * 4 H 1.7538548 * 2.3421340 * 2.8666434 * 2.9645014 * 5 H 0.0000000 2.9645876 * 2.3320021 * 2.8578313 * 6 H 2.9645876 * 0.0000000 1.7577794 * 1.7537348 * 7 H 2.3320021 * 1.7577794 * 0.0000000 1.7498665 * 8 H 2.8578313 * 1.7537348 * 1.7498665 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1519592865 ELECTRONIC ENERGY = -120.4538053210 TOTAL ENERGY = -78.3018460345 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0343 -11.0339 -0.9779 -0.8137 -0.5711 A A A A A 1 C 1 S -0.715601 0.686944 0.165289 0.145609 0.000417 2 C 1 S -0.031112 0.022109 -0.455117 -0.436791 -0.001555 3 C 1 X -0.002441 -0.003413 -0.055228 0.147939 0.005162 4 C 1 Y -0.000016 -0.000029 -0.000432 0.001321 0.138306 5 C 1 Z 0.000001 0.000080 0.000112 -0.002941 0.374367 6 C 2 S 0.686201 0.716313 0.165293 -0.145602 0.000421 7 C 2 S 0.030160 0.023393 -0.455121 0.436768 -0.001570 8 C 2 X -0.002580 0.003310 0.055195 0.148010 0.003463 9 C 2 Y 0.000003 0.000049 -0.000012 0.001816 0.133370 10 C 2 Z 0.000060 -0.000024 -0.001316 -0.001587 0.376080 11 H 3 S 0.005153 -0.004786 -0.112654 -0.168714 0.137939 12 H 4 S 0.005148 -0.004785 -0.112471 -0.168876 -0.313829 13 H 5 S 0.005155 -0.004789 -0.112712 -0.168756 0.175868 14 H 6 S -0.004943 -0.004996 -0.112469 0.168876 -0.313612 15 H 7 S -0.004949 -0.004998 -0.112652 0.168726 0.136201 16 H 8 S -0.004951 -0.005001 -0.112721 0.168767 0.177373 6 7 8 9 10 -0.5701 -0.4710 -0.4595 -0.4579 0.6338 A A A A A 1 C 1 S -0.000176 -0.022627 0.000169 -0.000370 -0.002011 2 C 1 S 0.000594 0.096275 -0.000560 0.001544 0.011775 3 C 1 X -0.005249 0.539713 0.005444 -0.000212 0.000233 4 C 1 Y 0.375979 0.000575 0.138214 0.384586 0.663068 5 C 1 Z -0.134810 -0.007678 0.385499 -0.142628 -0.269807 6 C 2 S 0.000178 -0.022654 -0.000166 -0.000368 0.002010 7 C 2 S -0.000607 0.096381 0.000552 0.001538 -0.011762 8 C 2 X -0.005326 -0.539724 -0.003352 0.000140 0.000807 9 C 2 Y 0.375165 -0.001453 -0.138533 -0.387547 0.682367 10 C 2 Z -0.136998 0.005417 -0.385488 0.134522 -0.216195 11 H 3 S 0.284438 -0.146694 0.165495 0.349211 -0.630857 12 H 4 S -0.025335 -0.143631 -0.386859 -0.030877 0.033048 13 H 5 S -0.259141 -0.140163 0.222101 -0.322619 0.592557 14 H 6 S 0.027197 -0.143550 0.386935 -0.031098 -0.036272 15 H 7 S -0.285230 -0.146690 -0.165302 0.349343 0.632267 16 H 8 S 0.258032 -0.140202 -0.222289 -0.322540 -0.590762 11 12 13 14 15 0.6361 0.6793 0.7361 0.7890 0.8097 A A A A A 1 C 1 S -0.000912 -0.106069 -0.149556 0.172744 0.000745 2 C 1 S 0.005909 0.610308 0.969289 -1.105278 -0.004840 3 C 1 X -0.012374 0.965288 -0.444325 0.261506 -0.008906 4 C 1 Y -0.262987 -0.002812 0.002426 0.025348 0.796681 5 C 1 Z -0.667382 -0.017804 0.011787 0.042197 -0.305503 6 C 2 S -0.000938 0.106280 -0.149140 -0.172971 0.000904 7 C 2 S 0.006058 -0.611658 0.966740 1.106788 -0.005861 8 C 2 X -0.003179 0.964812 0.445533 0.261199 0.008589 9 C 2 Y -0.224269 0.002289 0.002372 -0.009908 -0.808421 10 C 2 Z -0.681569 -0.004272 0.001435 -0.053679 0.273079 11 H 3 S 0.313802 0.044368 -0.526937 0.524067 -0.622683 12 H 4 S -0.709512 0.029284 -0.517534 0.592129 0.039680 13 H 5 S 0.387331 0.030100 -0.520113 0.526367 0.591591 14 H 6 S -0.709443 -0.028594 -0.516830 -0.592811 0.042528 15 H 7 S 0.310891 -0.043507 -0.526121 -0.525538 -0.623419 16 H 8 S 0.390006 -0.029522 -0.519285 -0.526641 0.590764 16 0.8125 A 1 C 1 S -0.011658 2 C 1 S 0.074704 3 C 1 X 0.001906 4 C 1 Y 0.314138 5 C 1 Z 0.794003 6 C 2 S 0.011696 7 C 2 S -0.074971 8 C 2 X -0.016702 9 C 2 Y -0.264752 10 C 2 Z -0.811531 11 H 3 S -0.360430 12 H 4 S 0.666009 13 H 5 S -0.409672 14 H 6 S -0.665701 15 H 7 S 0.358417 16 H 8 S 0.411797 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1289136952 TWO ELECTRON ENERGY = 67.6751083742 NUCLEAR REPULSION ENERGY = 42.1519592865 ------------------ TOTAL ENERGY = -78.3018460345 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6751083742 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8059905407 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1519592865 ------------------ TOTAL POTENTIAL ENERGY = -155.9789228800 TOTAL KINETIC ENERGY = 77.6770768455 VIRIAL RATIO (V/T) = 2.0080431604 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.043370 0.959610 0.718609 0.577565 0.556132 2 0.959416 1.043564 0.718622 0.577587 0.555906 3 -0.000485 -0.000508 0.093866 0.140665 0.057127 4 -0.000485 -0.000508 0.093473 0.140934 0.294574 5 -0.000485 -0.000508 0.094039 0.140800 0.092402 6 -0.000443 -0.000549 0.093472 0.140939 0.294170 7 -0.000444 -0.000550 0.093863 0.140691 0.055700 8 -0.000443 -0.000550 0.094056 0.140820 0.093990 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.556365 0.837094 0.463917 0.464445 2 0.556315 0.837059 0.464097 0.464561 3 0.241233 0.056648 0.064717 0.287678 4 0.001893 0.054372 0.354230 0.002292 5 0.200574 0.051919 0.116954 0.245465 6 0.002183 0.054315 0.354374 0.002325 7 0.242580 0.056646 0.064566 0.287896 8 0.198858 0.051948 0.117147 0.245338 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18251 1.01228 3 C 1 X 0.96177 0.99746 4 C 1 Y 1.02047 1.04573 5 C 1 Z 1.02033 1.04556 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18251 1.01227 8 C 2 X 0.96178 0.99745 9 C 2 Y 1.02090 1.04625 10 C 2 Z 1.01992 1.04507 11 H 3 S 0.94094 0.97121 12 H 4 S 0.94077 0.97106 13 H 5 S 0.94116 0.97137 14 H 6 S 0.94078 0.97107 15 H 7 S 0.94095 0.97122 16 H 8 S 0.94116 0.97138 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7227899 2 0.3586610 4.7228256 3 0.3853528 -0.0200971 0.6239864 4 0.3854591 -0.0199916 -0.0220729 0.6231846 5 0.3850751 -0.0201553 -0.0225394 -0.0222846 0.6247457 6 -0.0199868 0.3854550 0.0011035 -0.0061226 0.0014979 7 -0.0200891 0.3853510 0.0015150 0.0011034 -0.0063049 8 -0.0201550 0.3850791 -0.0063073 0.0014981 0.0011235 6 7 8 6 0.6232058 7 -0.0220791 0.6239974 8 -0.0222904 -0.0225463 0.6247606 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.177107 -0.177107 6.086336 -0.086336 2 C 6.177128 -0.177128 6.086356 -0.086356 3 H 0.940941 0.059059 0.971210 0.028790 4 H 0.940773 0.059227 0.971064 0.028936 5 H 0.941158 0.058842 0.971370 0.028630 6 H 0.940783 0.059217 0.971072 0.028928 7 H 0.940947 0.059053 0.971216 0.028784 8 H 0.941162 0.058838 0.971375 0.028625 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.547 1.004 1 3 1.085 0.986 1 4 1.085 0.985 1 5 1.086 0.986 2 6 1.085 0.985 2 7 1.085 0.986 2 8 1.086 0.986 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.996 0.996 0.000 5 H 0.997 0.997 0.000 6 H 0.996 0.996 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000027 0.001432 0.003938 0.004191 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3018460345 -6.146922187E-05 5.006178297E-04-1.741256074E-03-2.572836100E-05-1.475921796E-03 -1.007982892E-03 5.263789761E-05-1.643584006E-04 1.633435241E-03 8.781722355E-06 -7.251541916E-06-8.149955497E-06-4.619280258E-06-1.136355726E-05 2.806082958E-06 1.544581190E-05 3.159231286E-06 1.301665136E-07 5.988403566E-06 1.184734132E-03 1.137075977E-03 8.963027257E-06-2.961589709E-05-1.605854547E-05 2.683404567E-05 1.432283605E-03 3.938070976E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 68.56466 COORD 2= 0.00000 HAS ENERGY VALUE -78.3018460345 C -0.7736605625 -0.0062227105 0.0103461759 C 0.7736170628 0.0057060211 -0.0117691393 H -1.1705727400 0.9979086763 0.1216189704 H -1.1776202345 -0.4301156180 -0.9035079967 H -1.1452541839 -0.5966888643 0.8421186450 H 1.1558450342 -0.2506377030 -0.9947184336 H 1.1802857738 -0.7017025014 0.7040256621 H 1.1578342947 0.9873882201 0.2474062035 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.16632556 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.07322455 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00196952 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00001275 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 2.2974228 131.6326320 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7669046949 -0.0011589156 -0.0018245926 C 6.0 0.7623433504 0.0683780913 0.0480055888 H 1.0 -1.2230684684 0.8921108881 0.4838111304 H 1.0 -1.1305014893 -0.0420833700 -1.0544609744 H 1.0 -1.1427634415 -0.9077300247 0.5260553524 H 1.0 1.2185039817 -0.8251150981 -0.4372219709 H 1.0 1.1939384696 -0.8924987538 0.4118216604 H 1.0 1.1382020970 0.9749492004 -0.4798743562 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 2.2974228 131.6326320 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 131.6326320 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 602.82%, TOTAL = 95.67% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05334895E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9099 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.61% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -77.948774011 -77.948774011 0.200388369 0.114723773 0.000000000 1.000000000 2 1 0 -78.055571576 -0.106797565 0.170412102 0.039427680 0.000000000 1.000000000 3 2 0 -78.081135935 -0.025564358 0.023125544 0.007504597 0.000000000 1.000000000 4 3 0 -78.082288206 -0.001152271 0.017001585 0.003547976 0.000000000 1.000000000 5 4 0 -78.082603129 -0.000314923 0.003574093 0.000800805 0.000000000 1.000000000 6 5 0 -78.082615106 -0.000011977 0.002665907 0.000358615 0.000000000 1.000000000 7 6 0 -78.082618866 -0.000003760 0.000426004 0.000124066 0.000000000 1.000000000 8 7 0 -78.082619091 -0.000000224 0.000119621 0.000038468 0.000000000 1.000000000 9 8 0 -78.082619119 -0.000000028 0.000018326 0.000007973 0.000000000 1.000000000 10 9 0 -78.082619120 -0.000000001 0.000008983 0.000002520 0.000000000 1.000000000 11 10 0 -78.082619120 0.000000000 0.000001558 0.000000451 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.0826191198 AFTER 11 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 120.06%, TOTAL = 95.65% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.63% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.57% NSERCH= 0 ENERGY= -78.0826191 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0152753 0.0119986 0.0060243 2 C 6.0 0.0197396 0.0138766 0.0298309 3 H 1.0 -0.0114327 0.0187471 0.0093145 4 H 1.0 -0.0007200 -0.0019563 -0.0211232 5 H 1.0 -0.0056664 -0.0197158 0.0110608 6 H 1.0 0.0257566 -0.0074736 0.1950589 7 H 1.0 -0.0217597 -0.0476274 -0.1894489 8 H 1.0 -0.0211926 0.0321509 -0.0407172 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 0.0019562 2 STRETCH 3 1 1.1143870 0.0237662 3 BEND 3 1 2 110.9854990 0.0039454 4 STRETCH 4 1 1.1144150 0.0202590 5 BEND 4 1 2 110.9869450 -0.0129942 6 TORSION 4 1 2 3 119.9932530 0.0028063 7 STRETCH 5 1 1.1143600 0.0231903 8 BEND 5 1 2 110.9948120 -0.0047725 9 TORSION 5 1 2 3 -120.0061940 -0.0009571 10 STRETCH 6 2 1.1143870 -0.0683974 11 BEND 6 2 1 110.9854990 0.1268000 12 TORSION 6 2 1 3 179.9743770 -0.3431775 13 STRETCH 7 2 1.1144150 -0.0292098 14 BEND 7 2 1 110.9869450 -0.0441865 15 TORSION 7 2 1 3 131.6326320 0.3799432 16 STRETCH 8 2 1.1143600 0.0382959 17 BEND 8 2 1 110.9948120 -0.0783707 18 TORSION 8 2 1 3 -59.9938060 -0.0334278 MAXIMUM GRADIENT = 0.3431775 RMS GRADIENT = 0.0918307 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.572471 TRIM/QA LAMBDA FOR NON-TS MODES = -1.04911507 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01241892 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00008543 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7665193713 -0.0047978363 -0.0039528624 C 6.0 0.7612585383 0.0677597959 0.0616804006 H 1.0 -1.2217389093 0.9045878183 0.4289610253 H 1.0 -1.1251739012 -0.0944077017 -1.0470234544 H 1.0 -1.1500195014 -0.8762855265 0.5577297739 H 1.0 1.1314021452 -0.7467956596 -0.6457934841 H 1.0 1.2281711470 -0.8683107992 0.4773557213 H 1.0 1.1999988587 0.9315346561 -0.4585814422 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8929958 1.5309075 2 STRETCH 3 1 2.0886574 1.1052699 3 BEND 3 1 2 1.9339598 110.8077351 4 STRETCH 4 1 2.0912526 1.1066432 5 BEND 4 1 2 1.9473060 111.5724128 6 TORSION 4 1 2 3 2.0921172 119.8694854 7 STRETCH 5 1 2.0890241 1.1054639 8 BEND 5 1 2 1.9409779 111.2098412 9 TORSION 5 1 2 3 -2.0937665 -119.9639822 10 STRETCH 6 2 2.1554695 1.1406253 11 BEND 6 2 1 1.8373498 105.2723871 12 TORSION 6 2 1 3 -2.8778774 -164.8902265 13 STRETCH 7 2 2.1271145 1.1256205 14 BEND 7 2 1 1.9718349 112.9778169 15 TORSION 7 2 1 3 2.2974228 131.6326320 16 STRETCH 8 2 2.0780737 1.0996693 17 BEND 8 2 1 1.9988538 114.5258861 18 TORSION 8 2 1 3 -1.0213582 -58.5195166 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5309075 H 1 1.1052699 2 110.8077351 H 1 1.1066432 2 111.5724128 3 119.8694854 0 H 1 1.1054639 2 111.2098412 3 -119.9639822 0 H 2 1.1406253 1 105.2723871 3 -164.8902265 0 H 2 1.1256205 1 112.9778169 3 131.6326320 0 H 2 1.0996693 1 114.5258861 3 -58.5195166 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5309075 * 1.1052699 * 1.1066432 * 2 C 1.5309075 * 0.0000000 2.1834503 * 2.1941171 * 3 H 1.1052699 * 2.1834503 * 0.0000000 1.7848941 * 4 H 1.1066432 * 2.1941171 * 1.7848941 * 0.0000000 5 H 1.1054639 * 2.1886686 * 1.7869625 * 1.7852684 * 6 H 2.1364986 * 1.1406253 * 3.0691102 2.3830088 * 7 H 2.2262306 * 1.1256205 * 3.0244951 2.9087610 * 8 H 2.2249943 * 1.0996693 * 2.5793936 * 2.6086874 * H H H H 1 C 1.1054639 * 2.1364986 * 2.2262306 * 2.2249943 * 2 C 2.1886686 * 1.1406253 * 1.1256205 * 1.0996693 * 3 H 1.7869625 * 3.0691102 3.0244951 2.5793936 * 4 H 1.7852684 * 2.3830088 * 2.9087610 * 2.6086874 * 5 H 0.0000000 2.5826577 * 2.3795618 * 3.1342764 6 H 2.5826577 * 0.0000000 1.1338405 * 1.6901321 * 7 H 2.3795618 * 1.1338405 * 0.0000000 2.0288459 * 8 H 3.1342764 1.6901321 * 2.0288459 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.6 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05590926E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9102 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 296.58%, TOTAL = 95.66% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.160369068 -78.160369068 0.090851689 0.023585777 0.000000000 1.000000000 2 1 0 -78.169240132 -0.008871064 0.062266184 0.009299658 0.000000000 1.000000000 3 2 0 -78.170845682 -0.001605550 0.002274969 0.000846073 0.000000000 1.000000000 4 3 0 -78.170853263 -0.000007581 0.000772457 0.000195452 0.000000000 1.000000000 5 4 0 -78.170853979 -0.000000716 0.000045445 0.000017652 0.000000000 1.000000000 6 5 0 -78.170853984 -0.000000005 0.000015265 0.000003795 0.000000000 1.000000000 7 6 0 -78.170853984 0.000000000 0.000002242 0.000000603 0.000000000 1.000000000 8 7 0 -78.170853984 0.000000000 0.000000360 0.000000137 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1708539843 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% NSERCH= 1 ENERGY= -78.1708540 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0194836 -0.0038296 -0.0054307 2 C 6.0 -0.0237011 0.1097391 0.0815937 3 H 1.0 -0.0055893 0.0138466 0.0051025 4 H 1.0 -0.0037739 -0.0031178 -0.0155385 5 H 1.0 -0.0057684 -0.0134585 0.0080517 6 H 1.0 0.0407202 -0.0376262 0.0770372 7 H 1.0 -0.0094404 -0.0702727 -0.1058485 8 H 1.0 -0.0119306 0.0047189 -0.0449675 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5309075 -0.0036972 2 STRETCH 3 1 1.1052699 0.0156932 3 BEND 3 1 2 110.8077351 -0.0019481 4 STRETCH 4 1 1.1066432 0.0161215 5 BEND 4 1 2 111.5724128 -0.0030298 6 TORSION 4 1 2 3 119.8694854 0.0035904 7 STRETCH 5 1 1.1054639 0.0167021 8 BEND 5 1 2 111.2098412 0.0000150 9 TORSION 5 1 2 3 -119.9639822 -0.0010202 10 STRETCH 6 2 1.1406253 -0.0076983 11 BEND 6 2 1 105.2723871 0.0987241 12 TORSION 6 2 1 3 -164.8902265 -0.1721159 13 STRETCH 7 2 1.1256205 0.0154348 14 BEND 7 2 1 112.9778169 -0.0538678 15 TORSION 7 2 1 3 131.6326320 0.2426424 16 STRETCH 8 2 1.0996693 0.0202211 17 BEND 8 2 1 114.5258861 -0.0502614 18 TORSION 8 2 1 3 -58.5195166 -0.0652949 MAXIMUM GRADIENT = 0.1721159 RMS GRADIENT = 0.0530167 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0882348646 PREDICTED ENERGY CHANGE WAS -0.1056431174 RATIO= 0.835 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.938254 TRIM/QA LAMBDA FOR NON-TS MODES = -0.25149322 TRIM/QA STEP HAS LENGTH = 0.424264 RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.02028196 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00007529 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7686285654 -0.0094490122 -0.0088114908 C 6.0 0.7652339691 0.0556750207 0.0662604221 H 1.0 -1.2251305791 0.9162245558 0.3438674286 H 1.0 -1.1100710167 -0.1617025166 -1.0326407025 H 1.0 -1.1536661300 -0.8211546312 0.6068148866 H 1.0 0.8944896277 -0.6550549938 -0.7949498550 H 1.0 1.3451402221 -0.7507961402 0.5134302620 H 1.0 1.2896567539 0.9220786216 -0.3205565552 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9046579 1.5370788 2 STRETCH 3 1 2.0611430 1.0907099 3 BEND 3 1 2 1.9454072 111.4636246 4 STRETCH 4 1 2.0597064 1.0899497 5 BEND 4 1 2 1.9437903 111.3709780 6 TORSION 4 1 2 3 2.0826859 119.3291140 7 STRETCH 5 1 2.0580807 1.0890894 8 BEND 5 1 2 1.9356052 110.9020069 9 TORSION 5 1 2 3 -2.0912490 -119.8197431 10 STRETCH 6 2 2.1241794 1.1240673 11 BEND 6 2 1 1.6213579 92.8969663 12 TORSION 6 2 1 3 -2.6377978 -151.1346821 13 STRETCH 7 2 2.0585423 1.0893337 14 BEND 7 2 1 2.1175508 121.3267247 15 TORSION 7 2 1 3 2.2974228 131.6326320 16 STRETCH 8 2 2.0486774 1.0841134 17 BEND 8 2 1 2.0934206 119.9441627 18 TORSION 8 2 1 3 -0.8319520 -47.6673398 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5370788 H 1 1.0907099 2 111.4636246 H 1 1.0899497 2 111.3709780 3 119.3291140 0 H 1 1.0890894 2 110.9020069 3 -119.8197431 0 H 2 1.1240673 1 92.8969663 3 -151.1346821 0 H 2 1.0893337 1 121.3267247 3 131.6326320 0 H 2 1.0841134 1 119.9441627 3 -47.6673398 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5370788 * 1.0907099 * 1.0899497 * 2 C 1.5370788 * 0.0000000 2.1861295 * 2.1844005 * 3 H 1.0907099 * 2.1861295 * 0.0000000 1.7521245 * 4 H 1.0899497 * 2.1844005 * 1.7521245 * 0.0000000 5 H 1.0890894 * 2.1778905 * 1.7586173 * 1.7676516 * 6 H 1.9495596 * 1.1240673 * 2.8737804 * 2.0780176 * 7 H 2.3000762 * 1.0893337 * 3.0682245 2.9606467 * 8 H 2.2806725 * 1.0841134 * 2.6010861 * 2.7276984 * H H H H 1 C 1.0890894 * 1.9495596 * 2.3000762 * 2.2806725 * 2 C 2.1778905 * 1.1240673 * 1.0893337 * 1.0841134 * 3 H 1.7586173 * 2.8737804 * 3.0682245 2.6010861 * 4 H 1.7676516 * 2.0780176 * 2.9606467 * 2.7276984 * 5 H 0.0000000 2.4874637 * 2.5015404 * 3.1414498 6 H 2.4874637 * 0.0000000 1.3871232 * 1.6936813 * 7 H 2.5015404 * 1.3871232 * 0.0000000 1.8700595 * 8 H 3.1414498 1.6936813 * 1.8700595 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07689883E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9102 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 298.20%, TOTAL = 95.53% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.223237015 -78.223237015 0.070853119 0.023855187 0.000000000 1.000000000 2 1 0 -78.231657363 -0.008420348 0.031156340 0.006836093 0.000000000 1.000000000 3 2 0 -78.232562631 -0.000905268 0.001126792 0.000504318 0.000000000 1.000000000 4 3 0 -78.232566124 -0.000003493 0.000443903 0.000168409 0.000000000 1.000000000 5 4 0 -78.232566475 -0.000000351 0.000083273 0.000020843 0.000000000 1.000000000 6 5 0 -78.232566480 -0.000000005 0.000013565 0.000006018 0.000000000 1.000000000 7 6 0 -78.232566480 0.000000000 0.000002431 0.000000714 0.000000000 1.000000000 8 7 0 -78.232566480 0.000000000 0.000000299 0.000000101 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2325664803 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% NSERCH= 2 ENERGY= -78.2325665 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0150980 -0.0240588 -0.0343461 2 C 6.0 -0.0165125 0.1031858 0.1152704 3 H 1.0 0.0015055 0.0037188 -0.0014931 4 H 1.0 -0.0031106 -0.0008167 -0.0039231 5 H 1.0 -0.0008135 -0.0010160 0.0025576 6 H 1.0 -0.0022414 -0.0359483 0.0210742 7 H 1.0 0.0035410 -0.0372851 -0.0728049 8 H 1.0 0.0025334 -0.0077797 -0.0263349 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5370788 -0.0098964 2 STRETCH 3 1 1.0907099 0.0020432 3 BEND 3 1 2 111.4636246 -0.0051705 4 STRETCH 4 1 1.0899497 0.0047737 5 BEND 4 1 2 111.3709780 0.0035183 6 TORSION 4 1 2 3 119.3291140 0.0003207 7 STRETCH 5 1 1.0890894 0.0024906 8 BEND 5 1 2 110.9020069 -0.0003495 9 TORSION 5 1 2 3 -119.8197431 0.0027215 10 STRETCH 6 2 1.1240673 0.0063258 11 BEND 6 2 1 92.8969663 -0.0064874 12 TORSION 6 2 1 3 -151.1346821 -0.0872663 13 STRETCH 7 2 1.0893337 -0.0003978 14 BEND 7 2 1 121.3267247 -0.0033621 15 TORSION 7 2 1 3 131.6326320 0.1439394 16 STRETCH 8 2 1.0841134 0.0044045 17 BEND 8 2 1 119.9441627 -0.0030411 18 TORSION 8 2 1 3 -47.6673398 -0.0482538 MAXIMUM GRADIENT = 0.0872663 RMS GRADIENT = 0.0238559 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0617124960 PREDICTED ENERGY CHANGE WAS -0.0679219934 RATIO= 0.909 NR STEP HAS LENGTH = 0.521591 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01650938 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00008022 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 1144.96%, TOTAL = 95.55% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7832918261 -0.0050864842 -0.0019185554 C 6.0 0.7767642113 0.0265631452 0.0497358389 H 1.0 -1.2495168886 0.9462691451 0.2354044990 H 1.0 -1.1018680991 -0.2645611932 -0.9970710246 H 1.0 -1.1738637445 -0.7339317101 0.6959411367 H 1.0 0.9457722000 -0.4536074077 -0.9052339675 H 1.0 1.3649000963 -0.6991485231 0.5602598923 H 1.0 1.2922996301 0.9492608353 -0.1586526874 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9503005 1.5612318 2 STRETCH 3 1 2.0516940 1.0857097 3 BEND 3 1 2 1.9867916 113.8347741 4 STRETCH 4 1 2.0345483 1.0766366 5 BEND 4 1 2 1.9083121 109.3382269 6 TORSION 4 1 2 3 2.0789743 119.1164551 7 STRETCH 5 1 2.0447238 1.0820212 8 BEND 5 1 2 1.9315822 110.6715097 9 TORSION 5 1 2 3 -2.1065720 -120.6976845 10 STRETCH 6 2 2.0450074 1.0821713 11 BEND 6 2 1 1.6889366 96.7689364 12 TORSION 6 2 1 3 -2.2940035 -131.4367210 13 STRETCH 7 2 2.0116452 1.0645168 14 BEND 7 2 1 2.1581042 123.6502628 15 TORSION 7 2 1 3 2.2974228 131.6326320 16 STRETCH 8 2 2.0358004 1.0772992 17 BEND 8 2 1 2.0819078 119.2845289 18 TORSION 8 2 1 3 -0.4993740 -28.6120199 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5612318 H 1 1.0857097 2 113.8347741 H 1 1.0766366 2 109.3382269 3 119.1164551 0 H 1 1.0820212 2 110.6715097 3 -120.6976845 0 H 2 1.0821713 1 96.7689364 3 -131.4367210 0 H 2 1.0645168 1 123.6502628 3 131.6326320 0 H 2 1.0772992 1 119.2845289 3 -28.6120199 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5612318 * 1.0857097 * 1.0766366 * 2 C 1.5612318 * 0.0000000 2.2329682 * 2.1702114 * 3 H 1.0857097 * 2.2329682 * 0.0000000 1.7340433 * 4 H 1.0766366 * 2.1702114 * 1.7340433 * 0.0000000 5 H 1.0820212 * 2.1910918 * 1.7438154 * 1.7583464 * 6 H 2.0017023 * 1.0821713 * 2.8425349 * 2.0583982 * 7 H 2.3264770 * 1.0645168 * 3.1061401 2.9494222 * 8 H 2.2898525 * 1.0772992 * 2.5721822 * 2.8121786 * H H H H 1 C 1.0820212 * 2.0017023 * 2.3264770 * 2.2898525 * 2 C 2.1910918 * 1.0821713 * 1.0645168 * 1.0772992 * 3 H 1.7438154 * 2.8425349 * 3.1061401 2.5721822 * 4 H 1.7583464 * 2.0583982 * 2.9494222 * 2.8121786 * 5 H 0.0000000 2.6711795 * 2.5426248 * 3.1057092 6 H 2.6711795 * 0.0000000 1.5439012 * 1.6265006 * 7 H 2.5426248 * 1.5439012 * 0.0000000 1.7998221 * 8 H 3.1057092 1.6265006 * 1.7998221 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08742617E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9085 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.258595654 -78.258595654 0.069092937 0.023404605 0.000000000 1.000000000 2 1 0 -78.266609214 -0.008013560 0.027863254 0.007119596 0.000000000 1.000000000 3 2 0 -78.267366085 -0.000756872 0.001088900 0.000475974 0.000000000 1.000000000 4 3 0 -78.267368121 -0.000002036 0.000473758 0.000101863 0.000000000 1.000000000 5 4 0 -78.267368281 -0.000000159 0.000038043 0.000013143 0.000000000 1.000000000 6 5 0 -78.267368283 -0.000000002 0.000004536 0.000002636 0.000000000 1.000000000 7 6 0 -78.267368283 0.000000000 0.000001581 0.000000608 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2673682829 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 193.52%, TOTAL = 95.50% NSERCH= 3 ENERGY= -78.2673683 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0094946 -0.0133595 -0.0338001 2 C 6.0 0.0059060 0.0307339 0.0964781 3 H 1.0 -0.0040362 -0.0025146 -0.0033948 4 H 1.0 0.0025708 0.0039327 0.0054548 5 H 1.0 0.0027917 0.0041375 -0.0005447 6 H 1.0 -0.0079254 -0.0025279 0.0166952 7 H 1.0 0.0046992 -0.0049096 -0.0532602 8 H 1.0 0.0054884 -0.0154925 -0.0276284 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5612318 0.0093885 2 STRETCH 3 1 1.0857097 -0.0012123 3 BEND 3 1 2 113.8347741 0.0105114 4 STRETCH 4 1 1.0766366 -0.0067505 5 BEND 4 1 2 109.3382269 -0.0012802 6 TORSION 4 1 2 3 119.1164551 -0.0046494 7 STRETCH 5 1 1.0820212 -0.0041461 8 BEND 5 1 2 110.6715097 -0.0030419 9 TORSION 5 1 2 3 -120.6976845 0.0046100 10 STRETCH 6 2 1.0821713 -0.0148488 11 BEND 6 2 1 96.7689364 -0.0116727 12 TORSION 6 2 1 3 -131.4367210 -0.0197790 13 STRETCH 7 2 1.0645168 -0.0195994 14 BEND 7 2 1 123.6502628 0.0330937 15 TORSION 7 2 1 3 131.6326320 0.0790434 16 STRETCH 8 2 1.0772992 -0.0052984 17 BEND 8 2 1 119.2845289 0.0159835 18 TORSION 8 2 1 3 -28.6120199 -0.0545483 MAXIMUM GRADIENT = 0.0545483 RMS GRADIENT = 0.0179551 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0348018026 PREDICTED ENERGY CHANGE WAS -0.0250627604 RATIO= 1.389 NR STEP HAS LENGTH = 0.997420 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01791594 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00024756 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000013 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7820005699 -0.0037136639 0.0050623499 C 6.0 0.7806783573 0.0115874536 0.0212531566 H 1.0 -1.2123484737 0.9802578413 0.1406948445 H 1.0 -1.1093570221 -0.3860859010 -0.9465404284 H 1.0 -1.1739108267 -0.6577027356 0.7721534791 H 1.0 0.9716073315 -0.3168492111 -0.9851091648 H 1.0 1.2967565599 -0.6990108805 0.6335395168 H 1.0 1.2429957906 0.9856390961 0.0719275847 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9533352 1.5628377 2 STRETCH 3 1 2.0456191 1.0824950 3 BEND 3 1 2 1.9685126 112.7874663 4 STRETCH 4 1 2.0343484 1.0765308 5 BEND 4 1 2 1.8930330 108.4627997 6 TORSION 4 1 2 3 2.0919394 119.8592964 7 STRETCH 5 1 2.0438104 1.0815379 8 BEND 5 1 2 1.9400285 111.1554443 9 TORSION 5 1 2 3 -2.1304992 -122.0686149 10 STRETCH 6 2 2.0327425 1.0756810 11 BEND 6 2 1 1.7363478 99.4853983 12 TORSION 6 2 1 3 -2.0280937 -116.2012071 13 STRETCH 7 2 2.0231381 1.0705986 14 BEND 7 2 1 2.0730749 118.7784443 15 TORSION 7 2 1 3 2.2974228 131.6326320 16 STRETCH 8 2 2.0397507 1.0793896 17 BEND 8 2 1 2.0237150 115.9503265 18 TORSION 8 2 1 3 -0.0935376 -5.3593123 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5628377 H 1 1.0824950 2 112.7874663 H 1 1.0765308 2 108.4627997 3 119.8592964 0 H 1 1.0815379 2 111.1554443 3 -122.0686149 0 H 2 1.0756810 1 99.4853983 3 -116.2012071 0 H 2 1.0705986 1 118.7784443 3 131.6326320 0 H 2 1.0793896 1 115.9503265 3 -5.3593123 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5628377 * 1.0824950 * 1.0765308 * 2 C 1.5628377 * 0.0000000 2.2191766 * 2.1603246 * 3 H 1.0824950 * 2.2191766 * 0.0000000 1.7491664 * 4 H 1.0765308 * 2.1603246 * 1.7491664 * 0.0000000 5 H 1.0815379 * 2.1982310 * 1.7558851 * 1.7412213 * 6 H 2.0380467 * 1.0756810 * 2.7784140 * 2.0824730 * 7 H 2.2802748 * 1.0705986 * 3.0591580 2.8955064 * 8 H 2.2547506 * 1.0793896 * 2.4563130 * 2.9073132 * H H H H 1 C 1.0815379 * 2.0380467 * 2.2802748 * 2.2547506 * 2 C 2.1982310 * 1.0756810 * 1.0705986 * 1.0793896 * 3 H 1.7558851 * 2.7784140 * 3.0591580 2.4563130 * 4 H 1.7412213 * 2.0824730 * 2.8955064 * 2.9073132 * 5 H 0.0000000 2.7941727 * 2.4748975 * 3.0053829 6 H 2.7941727 * 0.0000000 1.6946366 * 1.6992511 * 7 H 2.4748975 * 1.6946366 * 0.0000000 1.7766102 * 8 H 3.0053829 1.6992511 * 1.7766102 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08585943E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9083 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.282620595 -78.282620595 0.072365048 0.027399157 0.000000000 1.000000000 2 1 0 -78.290414041 -0.007793445 0.030540832 0.008757681 0.000000000 1.000000000 3 2 0 -78.291223848 -0.000809807 0.001148116 0.000453941 0.000000000 1.000000000 4 3 0 -78.291225656 -0.000001808 0.000438132 0.000123348 0.000000000 1.000000000 5 4 0 -78.291225783 -0.000000127 0.000016634 0.000008116 0.000000000 1.000000000 6 5 0 -78.291225784 -0.000000001 0.000004735 0.000001671 0.000000000 1.000000000 7 6 0 -78.291225784 0.000000000 0.000000666 0.000000280 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2912257839 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 100.85%, TOTAL = 95.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 174.02%, TOTAL = 95.49% NSERCH= 4 ENERGY= -78.2912258 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0142496 -0.0006915 -0.0230336 2 C 6.0 0.0172474 0.0016420 0.0497292 3 H 1.0 -0.0007625 -0.0030363 -0.0015639 4 H 1.0 0.0049164 0.0014405 0.0057070 5 H 1.0 0.0031010 0.0005919 -0.0040927 6 H 1.0 -0.0195381 0.0024693 0.0083687 7 H 1.0 0.0048050 0.0038862 -0.0213213 8 H 1.0 0.0044805 -0.0063021 -0.0137935 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5628377 0.0072487 2 STRETCH 3 1 1.0824950 -0.0026528 3 BEND 3 1 2 112.7874663 0.0040732 4 STRETCH 4 1 1.0765308 -0.0070514 5 BEND 4 1 2 108.4627997 -0.0059110 6 TORSION 4 1 2 3 119.8592964 0.0015576 7 STRETCH 5 1 1.0815379 -0.0043844 8 BEND 5 1 2 111.1554443 -0.0032472 9 TORSION 5 1 2 3 -122.0686149 -0.0042491 10 STRETCH 6 2 1.0756810 -0.0120513 11 BEND 6 2 1 99.4853983 -0.0359409 12 TORSION 6 2 1 3 -116.2012071 -0.0002802 13 STRETCH 7 2 1.0705986 -0.0124570 14 BEND 7 2 1 118.7784443 0.0245106 15 TORSION 7 2 1 3 131.6326320 0.0244962 16 STRETCH 8 2 1.0793896 -0.0044156 17 BEND 8 2 1 115.9503265 0.0140819 18 TORSION 8 2 1 3 -5.3593123 -0.0248038 MAXIMUM GRADIENT = 0.0359409 RMS GRADIENT = 0.0134104 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0238575010 PREDICTED ENERGY CHANGE WAS -0.0240441115 RATIO= 0.992 GDIIS STEP HAS LENGTH = 0.585091 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01901851 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00020829 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7789181063 -0.0061414573 0.0135294024 C 6.0 0.7780547148 0.0009783931 -0.0135086091 H 1.0 -1.1912257973 0.9927173747 0.0570754420 H 1.0 -1.1631084383 -0.4690331830 -0.8870677270 H 1.0 -1.1724961986 -0.5533165781 0.8619807201 H 1.0 1.1259348024 -0.1791959378 -1.0238796680 H 1.0 1.2198950983 -0.6816499717 0.6949374263 H 1.0 1.1912807885 0.9519540952 0.2967062942 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9427266 1.5572238 2 STRETCH 3 1 2.0437131 1.0814864 3 BEND 3 1 2 1.9580604 112.1885971 4 STRETCH 4 1 2.0466233 1.0830264 5 BEND 4 1 2 1.9200498 110.0107499 6 TORSION 4 1 2 3 2.0774932 119.0315910 7 STRETCH 5 1 2.0476942 1.0835931 8 BEND 5 1 2 1.9595778 112.2755399 9 TORSION 5 1 2 3 -2.1094412 -120.8620787 10 STRETCH 6 2 2.0478328 1.0836665 11 BEND 6 2 1 1.9138857 109.6575733 12 TORSION 6 2 1 3 -1.7862790 -102.3462491 13 STRETCH 7 2 2.0380153 1.0784712 14 BEND 7 2 1 1.9772187 113.2862870 15 TORSION 7 2 1 3 2.2974228 131.6326320 16 STRETCH 8 2 2.0452249 1.0822864 17 BEND 8 2 1 1.9614442 112.3824751 18 TORSION 8 2 1 3 0.2863380 16.4059571 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5572238 H 1 1.0814864 2 112.1885971 H 1 1.0830264 2 110.0107499 3 119.0315910 0 H 1 1.0835931 2 112.2755399 3 -120.8620787 0 H 2 1.0836665 1 109.6575733 3 -102.3462491 0 H 2 1.0784712 1 113.2862870 3 131.6326320 0 H 2 1.0822864 1 112.3824751 3 16.4059571 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5572238 * 1.0814864 * 1.0830264 * 2 C 1.5572238 * 0.0000000 2.2060358 * 2.1799383 * 3 H 1.0814864 * 2.2060358 * 0.0000000 1.7403769 * 4 H 1.0830264 * 2.1799383 * 1.7403769 * 0.0000000 5 H 1.0835931 * 2.2087040 * 1.7431134 * 1.7511032 * 6 H 2.1759205 * 1.0836665 * 2.8126639 * 2.3113723 * 7 H 2.2171790 * 1.0784712 * 3.0039770 2.8682141 * 8 H 2.2090314 * 1.0822864 * 2.3948742 * 2.9939396 * H H H H 1 C 1.0835931 * 2.1759205 * 2.2171790 * 2.2090314 * 2 C 2.2087040 * 1.0836665 * 1.0784712 * 1.0822864 * 3 H 1.7431134 * 2.8126639 * 3.0039770 2.3948742 * 4 H 1.7511032 * 2.3113723 * 2.8682141 * 2.9939396 * 5 H 0.0000000 2.9965348 * 2.4016472 * 2.8588138 * 6 H 2.9965348 * 0.0000000 1.7932152 * 1.7400338 * 7 H 2.4016472 * 1.7932152 * 0.0000000 1.6816864 * 8 H 2.8588138 * 1.7400338 * 1.6816864 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.7 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07704112E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9085 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 302.48%, TOTAL = 95.58% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.290997019 -78.290997019 0.068206209 0.026095103 0.000000000 1.000000000 2 1 0 -78.299169115 -0.008172096 0.029151867 0.008520440 0.000000000 1.000000000 3 2 0 -78.300059181 -0.000890066 0.001150031 0.000507047 0.000000000 1.000000000 4 3 0 -78.300061236 -0.000002055 0.000415983 0.000094067 0.000000000 1.000000000 5 4 0 -78.300061364 -0.000000128 0.000022775 0.000009658 0.000000000 1.000000000 6 5 0 -78.300061366 -0.000000001 0.000003189 0.000002582 0.000000000 1.000000000 7 6 0 -78.300061366 0.000000000 0.000000854 0.000000364 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3000613657 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% NSERCH= 5 ENERGY= -78.3000614 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0078582 0.0024588 -0.0002331 2 C 6.0 0.0067088 -0.0154319 -0.0043601 3 H 1.0 -0.0018686 -0.0051584 0.0000628 4 H 1.0 0.0011137 0.0028106 0.0009681 5 H 1.0 -0.0018063 0.0015356 -0.0022409 6 H 1.0 -0.0046935 0.0062731 -0.0020696 7 H 1.0 0.0023675 0.0169658 0.0045118 8 H 1.0 0.0060366 -0.0094537 0.0033609 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5572238 0.0103852 2 STRETCH 3 1 1.0814864 -0.0040494 3 BEND 3 1 2 112.1885971 0.0075534 4 STRETCH 4 1 1.0830264 -0.0024014 5 BEND 4 1 2 110.0107499 -0.0006270 6 TORSION 4 1 2 3 119.0315910 -0.0039489 7 STRETCH 5 1 1.0835931 -0.0018740 8 BEND 5 1 2 112.2755399 0.0054666 9 TORSION 5 1 2 3 -120.8620787 0.0001137 10 STRETCH 6 2 1.0836665 -0.0006201 11 BEND 6 2 1 109.6575733 -0.0096106 12 TORSION 6 2 1 3 -102.3462491 0.0126833 13 STRETCH 7 2 1.0784712 -0.0068049 14 BEND 7 2 1 113.2862870 0.0112192 15 TORSION 7 2 1 3 131.6326320 -0.0288306 16 STRETCH 8 2 1.0822864 -0.0050385 17 BEND 8 2 1 112.3824751 0.0173691 18 TORSION 8 2 1 3 16.4059571 0.0119007 MAXIMUM GRADIENT = 0.0173691 RMS GRADIENT = 0.0079266 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0088355818 PREDICTED ENERGY CHANGE WAS -0.0121503183 RATIO= 0.727 GDIIS STEP HAS LENGTH = 0.114067 RADIUS OF STEP TAKEN= 0.11407 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00127861 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000092 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 427.81%, TOTAL = 95.56% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7719197287 -0.0056777843 0.0123767822 C 6.0 0.7721301347 0.0011705627 -0.0101975029 H 1.0 -1.1588360195 1.0072898279 0.0784037302 H 1.0 -1.1595995525 -0.4579535930 -0.8948337336 H 1.0 -1.1461263724 -0.5755522514 0.8565768552 H 1.0 1.1270531267 -0.2021765082 -1.0158880724 H 1.0 1.1965433623 -0.7080566483 0.6938078472 H 1.0 1.1384601870 0.9901159681 0.2559851375 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9181719 1.5442301 2 STRETCH 3 1 2.0529134 1.0863550 3 BEND 3 1 2 1.9314349 110.6630687 4 STRETCH 4 1 2.0509231 1.0853018 5 BEND 4 1 2 1.9249493 110.2914681 6 TORSION 4 1 2 3 2.0887863 119.6786406 7 STRETCH 5 1 2.0505586 1.0851089 8 BEND 5 1 2 1.9374763 111.0092151 9 TORSION 5 1 2 3 -2.1068218 -120.7119973 10 STRETCH 6 2 2.0516664 1.0856951 11 BEND 6 2 1 1.9172677 109.8513484 12 TORSION 6 2 1 3 -1.8323226 -104.9843504 13 STRETCH 7 2 2.0516834 1.0857041 14 BEND 7 2 1 1.9589595 112.2401128 15 TORSION 7 2 1 3 2.2974228 131.6326320 16 STRETCH 8 2 2.0554313 1.0876874 17 BEND 8 2 1 1.9147508 109.7071408 18 TORSION 8 2 1 3 0.2089402 11.9713889 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5442301 H 1 1.0863550 2 110.6630687 H 1 1.0853018 2 110.2914681 3 119.6786406 0 H 1 1.0851089 2 111.0092151 3 -120.7119973 0 H 2 1.0856951 1 109.8513484 3 -104.9843504 0 H 2 1.0857041 1 112.2401128 3 131.6326320 0 H 2 1.0876874 1 109.7071408 3 11.9713889 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5442301 * 1.0863550 * 1.0853018 * 2 C 1.5442301 * 0.0000000 2.1791642 * 2.1736964 * 3 H 1.0863550 * 2.1791642 * 0.0000000 1.7590139 * 4 H 1.0853018 * 2.1736964 * 1.7590139 * 0.0000000 5 H 1.0851089 * 2.1825707 * 1.7638322 * 1.7554059 * 6 H 2.1684184 * 1.0856951 * 2.8081262 * 2.3040956 * 7 H 2.1983019 * 1.0857041 * 2.9780779 * 2.8526730 * 8 H 2.1680640 * 1.0876874 * 2.3042135 * 2.9499776 * H H H H 1 C 1.0851089 * 2.1684184 * 2.1983019 * 2.1680640 * 2 C 2.1825707 * 1.0856951 * 1.0857041 * 1.0876874 * 3 H 1.7638322 * 2.8081262 * 2.9780779 * 2.3042135 * 4 H 1.7554059 * 2.3040956 * 2.8526730 * 2.9499776 * 5 H 0.0000000 2.9686494 * 2.3520529 * 2.8339660 * 6 H 2.9686494 * 0.0000000 1.7843216 * 1.7433740 * 7 H 2.3520529 * 1.7843216 * 0.0000000 1.7546660 * 8 H 2.8339660 * 1.7433740 * 1.7546660 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08034374E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301315445 -78.301315445 0.008356424 0.003784146 0.000000000 1.000000000 2 1 0 -78.301541184 -0.000225739 0.004013661 0.001209020 0.000000000 1.000000000 3 2 0 -78.301566057 -0.000024873 0.000136945 0.000086743 0.000000000 1.000000000 4 3 0 -78.301566123 -0.000000065 0.000037993 0.000016987 0.000000000 1.000000000 5 4 0 -78.301566127 -0.000000004 0.000003463 0.000002770 0.000000000 1.000000000 6 5 0 -78.301566127 0.000000000 0.000000782 0.000000387 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3015661266 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 249.79%, TOTAL = 95.42% NSERCH= 6 ENERGY= -78.3015661 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0003506 0.0026643 0.0000234 2 C 6.0 0.0003203 -0.0124196 0.0016773 3 H 1.0 0.0011838 0.0017440 0.0001146 4 H 1.0 0.0019880 0.0001935 -0.0008248 5 H 1.0 0.0014848 -0.0015906 -0.0007221 6 H 1.0 -0.0034840 0.0043392 -0.0026283 7 H 1.0 0.0001532 0.0025819 0.0041209 8 H 1.0 -0.0012955 0.0024873 -0.0017610 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5442301 -0.0043394 2 STRETCH 3 1 1.0863550 0.0012115 3 BEND 3 1 2 110.6630687 -0.0035482 4 STRETCH 4 1 1.0853018 -0.0001013 5 BEND 4 1 2 110.2914681 -0.0042979 6 TORSION 4 1 2 3 119.6786406 -0.0009961 7 STRETCH 5 1 1.0851089 -0.0002385 8 BEND 5 1 2 111.0092151 -0.0030810 9 TORSION 5 1 2 3 -120.7119973 -0.0032832 10 STRETCH 6 2 1.0856951 0.0004830 11 BEND 6 2 1 109.8513484 -0.0078306 12 TORSION 6 2 1 3 -104.9843504 0.0092697 13 STRETCH 7 2 1.0857041 0.0010454 14 BEND 7 2 1 112.2401128 -0.0006457 15 TORSION 7 2 1 3 131.6326320 -0.0090038 16 STRETCH 8 2 1.0876874 0.0013942 17 BEND 8 2 1 109.7071408 -0.0037743 18 TORSION 8 2 1 3 11.9713889 -0.0045997 MAXIMUM GRADIENT = 0.0092697 RMS GRADIENT = 0.0037935 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0015047609 PREDICTED ENERGY CHANGE WAS -0.0016887614 RATIO= 0.891 GDIIS STEP HAS LENGTH = 0.044394 RADIUS OF STEP TAKEN= 0.04439 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00016994 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7732614970 -0.0063850730 0.0115733781 C 6.0 0.7735888087 0.0036745889 -0.0102713258 H 1.0 -1.1695719153 1.0009241473 0.0863892658 H 1.0 -1.1785072240 -0.4544439726 -0.8902173509 H 1.0 -1.1550532202 -0.5736735397 0.8543313197 H 1.0 1.1470667011 -0.2159117943 -1.0083426746 H 1.0 1.2016404016 -0.7115809024 0.6879787923 H 1.0 1.1505280128 0.9869594103 0.2543574031 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9234767 1.5470373 2 STRETCH 3 1 2.0504454 1.0850490 3 BEND 3 1 2 1.9392137 111.1087580 4 STRETCH 4 1 2.0512082 1.0854526 5 BEND 4 1 2 1.9436242 111.3614654 6 TORSION 4 1 2 3 2.0956047 120.0693030 7 STRETCH 5 1 2.0508727 1.0852751 8 BEND 5 1 2 1.9456260 111.4761575 9 TORSION 5 1 2 3 -2.0957487 -120.0775537 10 STRETCH 6 2 2.0561144 1.0880489 11 BEND 6 2 1 1.9335538 110.7844694 12 TORSION 6 2 1 3 -1.8593355 -106.5320756 13 STRETCH 7 2 2.0548300 1.0873692 14 BEND 7 2 1 1.9608800 112.3501499 15 TORSION 7 2 1 3 2.2974228 131.6326320 16 STRETCH 8 2 2.0518637 1.0857995 17 BEND 8 2 1 1.9278966 110.4603360 18 TORSION 8 2 1 3 0.2001220 11.4661457 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5470373 H 1 1.0850490 2 111.1087580 H 1 1.0854526 2 111.3614654 3 120.0693030 0 H 1 1.0852751 2 111.4761575 3 -120.0775537 0 H 2 1.0880489 1 110.7844694 3 -106.5320756 0 H 2 1.0873692 1 112.3501499 3 131.6326320 0 H 2 1.0857995 1 110.4603360 3 11.4661457 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5470373 * 1.0850490 * 1.0854526 * 2 C 1.5470373 * 0.0000000 2.1862579 * 2.1897161 * 3 H 1.0850490 * 2.1862579 * 0.0000000 1.7526941 * 4 H 1.0854526 * 2.1897161 * 1.7526941 * 0.0000000 5 H 1.0852751 * 2.1910109 * 1.7519428 * 1.7487755 * 6 H 2.1844429 * 1.0880489 * 2.8365370 * 2.3407574 * 7 H 2.2034207 * 1.0873692 * 2.9861734 * 2.8673900 * 8 H 2.1786793 * 1.0857995 * 2.3262141 * 2.9685182 * H H H H 1 C 1.0852751 * 2.1844429 * 2.2034207 * 2.1786793 * 2 C 2.1910109 * 1.0880489 * 1.0873692 * 1.0857995 * 3 H 1.7519428 * 2.8365370 * 2.9861734 * 2.3262141 * 4 H 1.7487755 * 2.3407574 * 2.8673900 * 2.9685182 * 5 H 0.0000000 2.9828349 * 2.3665791 * 2.8480254 * 6 H 2.9828349 * 0.0000000 1.7680986 * 1.7439388 * 7 H 2.3665791 * 1.7680986 * 0.0000000 1.7537614 * 8 H 2.8480254 * 1.7439388 * 1.7537614 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07719150E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301852918 -78.301852918 0.002599729 0.001699606 0.000000000 1.000000000 2 1 0 -78.301882046 -0.000029128 0.001069181 0.000452727 0.000000000 1.000000000 3 2 0 -78.301884603 -0.000002557 0.000067085 0.000040143 0.000000000 1.000000000 4 3 0 -78.301884620 -0.000000017 0.000024984 0.000012231 0.000000000 1.000000000 5 4 0 -78.301884621 -0.000000001 0.000002171 0.000001281 0.000000000 1.000000000 6 5 0 -78.301884621 0.000000000 0.000000320 0.000000165 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3018846212 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 248.60%, TOTAL = 95.39% NSERCH= 7 ENERGY= -78.3018846 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0012164 0.0023935 -0.0010599 2 C 6.0 -0.0017488 -0.0048135 0.0035022 3 H 1.0 -0.0002713 -0.0005438 0.0006985 4 H 1.0 -0.0008236 0.0004225 0.0003254 5 H 1.0 -0.0007655 -0.0004938 -0.0012267 6 H 1.0 0.0002981 0.0018902 -0.0026852 7 H 1.0 0.0022804 0.0007425 0.0025639 8 H 1.0 -0.0001857 0.0004024 -0.0021182 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5470373 0.0006146 2 STRETCH 3 1 1.0850490 -0.0003576 3 BEND 3 1 2 111.1087580 0.0009088 4 STRETCH 4 1 1.0854526 -0.0001373 5 BEND 4 1 2 111.3614654 0.0019279 6 TORSION 4 1 2 3 120.0693030 -0.0004695 7 STRETCH 5 1 1.0852751 -0.0004252 8 BEND 5 1 2 111.4761575 0.0019989 9 TORSION 5 1 2 3 -120.0775537 -0.0020940 10 STRETCH 6 2 1.0880489 0.0021840 11 BEND 6 2 1 110.7844694 -0.0009386 12 TORSION 6 2 1 3 -106.5320756 0.0046669 13 STRETCH 7 2 1.0873692 0.0020557 14 BEND 7 2 1 112.3501499 0.0032594 15 TORSION 7 2 1 3 131.6326320 -0.0044906 16 STRETCH 8 2 1.0857995 -0.0002163 17 BEND 8 2 1 110.4603360 -0.0001697 18 TORSION 8 2 1 3 11.4661457 -0.0041364 MAXIMUM GRADIENT = 0.0046669 RMS GRADIENT = 0.0020182 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003184946 PREDICTED ENERGY CHANGE WAS -0.0002949978 RATIO= 1.080 GDIIS STEP HAS LENGTH = 0.030055 RADIUS OF STEP TAKEN= 0.03005 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00009230 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000053 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7734655654 -0.0072227806 0.0112048476 C 6.0 0.7730282274 0.0052628647 -0.0122592534 H 1.0 -1.1691617644 1.0001322029 0.0885454028 H 1.0 -1.1781932723 -0.4581478403 -0.8894216465 H 1.0 -1.1465858345 -0.5672045326 0.8632685683 H 1.0 1.1560153103 -0.2191393026 -1.0040994518 H 1.0 1.1881287287 -0.7139074659 0.6872298417 H 1.0 1.1550041405 0.9816034000 0.2670319845 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9228813 1.5467222 2 STRETCH 3 1 2.0504365 1.0850443 3 BEND 3 1 2 1.9371518 110.9906251 4 STRETCH 4 1 2.0512592 1.0854796 5 BEND 4 1 2 1.9428911 111.3194595 6 TORSION 4 1 2 3 2.0999793 120.3199536 7 STRETCH 5 1 2.0517334 1.0857306 8 BEND 5 1 2 1.9387172 111.0803155 9 TORSION 5 1 2 3 -2.0822886 -119.3063458 10 STRETCH 6 2 2.0534485 1.0866381 11 BEND 6 2 1 1.9439770 111.3816797 12 TORSION 6 2 1 3 -1.8681493 -107.0370676 13 STRETCH 7 2 2.0517234 1.0857253 14 BEND 7 2 1 1.9467379 111.5398665 15 TORSION 7 2 1 3 2.2974228 131.6326321 16 STRETCH 8 2 2.0502876 1.0849655 17 BEND 8 2 1 1.9341060 110.8161095 18 TORSION 8 2 1 3 0.2144484 12.2869887 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5467222 H 1 1.0850443 2 110.9906251 H 1 1.0854796 2 111.3194595 3 120.3199536 0 H 1 1.0857306 2 111.0803155 3 -119.3063458 0 H 2 1.0866381 1 111.3816797 3 -107.0370676 0 H 2 1.0857253 1 111.5398665 3 131.6326321 0 H 2 1.0849655 1 110.8161095 3 12.2869887 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5467222 * 1.0850443 * 1.0854796 * 2 C 1.5467222 * 0.0000000 2.1844973 * 2.1889332 * 3 H 1.0850443 * 2.1844973 * 0.0000000 1.7558707 * 4 H 1.0854796 * 2.1889332 * 1.7558707 * 0.0000000 5 H 1.0857306 * 2.1861350 * 1.7484994 * 1.7563643 * 6 H 2.1905816 * 1.0866381 * 2.8437553 * 2.3492139 * 7 H 2.1918634 * 1.0857253 * 2.9754283 * 2.8549471 * 8 H 2.1822512 * 1.0849655 * 2.3310830 * 2.9755804 * H H H H 1 C 1.0857306 * 2.1905816 * 2.1918634 * 2.1822512 * 2 C 2.1861350 * 1.0866381 * 1.0857253 * 1.0849655 * 3 H 1.7484994 * 2.8437553 * 2.9754283 * 2.3310830 * 4 H 1.7563643 * 2.3492139 * 2.8549471 * 2.9755804 * 5 H 0.0000000 2.9849933 * 2.3459334 * 2.8375378 * 6 H 2.9849933 * 0.0000000 1.7625044 * 1.7485878 * 7 H 2.3459334 * 1.7625044 * 0.0000000 1.7471178 * 8 H 2.8375378 * 1.7485878 * 1.7471178 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07815161E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301979782 -78.301979782 0.003355182 0.001829578 0.000000000 1.000000000 2 1 0 -78.302012536 -0.000032754 0.001654326 0.000638844 0.000000000 1.000000000 3 2 0 -78.302016214 -0.000003679 0.000068324 0.000038386 0.000000000 1.000000000 4 3 0 -78.302016226 -0.000000012 0.000027403 0.000008885 0.000000000 1.000000000 5 4 0 -78.302016227 -0.000000001 0.000001004 0.000000572 0.000000000 1.000000000 6 5 0 -78.302016227 0.000000000 0.000000320 0.000000143 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3020162266 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 320.33%, TOTAL = 95.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% NSERCH= 8 ENERGY= -78.3020162 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000975 0.0004137 -0.0016766 2 C 6.0 -0.0014605 -0.0026529 0.0003009 3 H 1.0 0.0000571 -0.0006232 0.0016888 4 H 1.0 -0.0000923 0.0006337 -0.0003961 5 H 1.0 -0.0002431 0.0002679 0.0001929 6 H 1.0 0.0007317 0.0008725 -0.0011245 7 H 1.0 0.0007850 0.0018403 0.0018753 8 H 1.0 0.0001247 -0.0007520 -0.0008608 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5467222 0.0001723 2 STRETCH 3 1 1.0850443 -0.0004790 3 BEND 3 1 2 110.9906251 0.0003187 4 STRETCH 4 1 1.0854796 0.0000998 5 BEND 4 1 2 111.3194595 0.0000989 6 TORSION 4 1 2 3 120.3199536 -0.0014232 7 STRETCH 5 1 1.0857306 0.0000968 8 BEND 5 1 2 111.0803155 0.0004596 9 TORSION 5 1 2 3 -119.3063458 0.0006307 10 STRETCH 6 2 1.0866381 0.0011041 11 BEND 6 2 1 111.3816797 0.0007787 12 TORSION 6 2 1 3 -107.0370676 0.0020931 13 STRETCH 7 2 1.0857253 0.0002893 14 BEND 7 2 1 111.5398665 0.0014670 15 TORSION 7 2 1 3 131.6326321 -0.0050220 16 STRETCH 8 2 1.0849655 -0.0008544 17 BEND 8 2 1 110.8161095 0.0009548 18 TORSION 8 2 1 3 12.2869887 -0.0011737 MAXIMUM GRADIENT = 0.0020931 RMS GRADIENT = 0.0008971 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001316054 PREDICTED ENERGY CHANGE WAS -0.0001022710 RATIO= 1.287 GDIIS STEP HAS LENGTH = 0.016102 RADIUS OF STEP TAKEN= 0.01610 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002343 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7733095164 -0.0070605208 0.0108190224 C 6.0 0.7734823096 0.0061612766 -0.0129796946 H 1.0 -1.1696460983 1.0005610164 0.0905810234 H 1.0 -1.1805434098 -0.4630647851 -0.8856701532 H 1.0 -1.1435195879 -0.5682711188 0.8630128117 H 1.0 1.1560543483 -0.2234439675 -1.0020665096 H 1.0 1.1801315933 -0.7166865304 0.6870608857 H 1.0 1.1554657351 0.9816126098 0.2728087662 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9234657 1.5470314 2 STRETCH 3 1 2.0516768 1.0857006 3 BEND 3 1 2 1.9371282 110.9892726 4 STRETCH 4 1 2.0505681 1.0851139 5 BEND 4 1 2 1.9456275 111.4762464 6 TORSION 4 1 2 3 2.1083234 120.7980343 7 STRETCH 5 1 2.0512427 1.0854709 8 BEND 5 1 2 1.9363889 110.9469119 9 TORSION 5 1 2 3 -2.0808597 -119.2244793 10 STRETCH 6 2 2.0504814 1.0850680 11 BEND 6 2 1 1.9441482 111.3914881 12 TORSION 6 2 1 3 -1.8762345 -107.5003186 13 STRETCH 7 2 2.0509662 1.0853246 14 BEND 7 2 1 1.9380003 111.0392407 15 TORSION 7 2 1 3 2.2974228 131.6326321 16 STRETCH 8 2 2.0519778 1.0858599 17 BEND 8 2 1 1.9340890 110.8151391 18 TORSION 8 2 1 3 0.2187059 12.5309256 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5470314 H 1 1.0857006 2 110.9892726 H 1 1.0851139 2 111.4762464 3 120.7980343 0 H 1 1.0854709 2 110.9469119 3 -119.2244793 0 H 2 1.0850680 1 111.3914881 3 -107.5003186 0 H 2 1.0853246 1 111.0392407 3 131.6326321 0 H 2 1.0858599 1 110.8151391 3 12.5309256 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5470314 * 1.0857006 * 1.0851139 * 2 C 1.5470314 * 0.0000000 2.1852468 * 2.1908853 * 3 H 1.0857006 * 2.1852468 * 0.0000000 1.7593708 * 4 H 1.0851139 * 2.1908853 * 1.7593708 * 0.0000000 5 H 1.0854709 * 2.1845438 * 1.7488761 * 1.7522361 * 6 H 2.1897954 * 1.0850680 * 2.8462167 * 2.3517345 * 7 H 2.1855901 * 1.0853246 * 2.9708892 * 2.8479104 * 8 H 2.1831828 * 1.0858599 * 2.3323188 * 2.9809570 * H H H H 1 C 1.0854709 * 2.1897954 * 2.1855901 * 2.1831828 * 2 C 2.1845438 * 1.0850680 * 1.0853246 * 1.0858599 * 3 H 1.7488761 * 2.8462167 * 2.9708892 * 2.3323188 * 4 H 1.7522361 * 2.3517345 * 2.8479104 * 2.9809570 * 5 H 0.0000000 2.9808500 * 2.3350248 * 2.8347511 * 6 H 2.9808500 * 0.0000000 1.7598350 * 1.7542715 * 7 H 2.3350248 * 1.7598350 * 0.0000000 1.7482658 * 8 H 2.8347511 * 1.7542715 * 1.7482658 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07844669E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 306.12%, TOTAL = 95.44% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302030841 -78.302030841 0.001885205 0.000690417 0.000000000 1.000000000 2 1 0 -78.302037947 -0.000007106 0.000880285 0.000242163 0.000000000 1.000000000 3 2 0 -78.302038712 -0.000000765 0.000025805 0.000015689 0.000000000 1.000000000 4 3 0 -78.302038714 -0.000000003 0.000010594 0.000003738 0.000000000 1.000000000 5 4 0 -78.302038715 0.000000000 0.000000891 0.000000276 0.000000000 1.000000000 6 5 0 -78.302038715 0.000000000 0.000000124 0.000000062 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3020387147 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% NSERCH= 9 ENERGY= -78.3020387 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001967 0.0000329 -0.0023224 2 C 6.0 0.0002616 -0.0020713 -0.0019147 3 H 1.0 0.0001446 0.0000960 0.0021988 4 H 1.0 -0.0002354 -0.0000239 0.0003986 5 H 1.0 -0.0002053 0.0000200 -0.0003510 6 H 1.0 -0.0000639 0.0001191 0.0001936 7 H 1.0 -0.0001581 0.0017224 0.0016330 8 H 1.0 0.0000599 0.0001047 0.0001641 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5470314 0.0000972 2 STRETCH 3 1 1.0857006 0.0001978 3 BEND 3 1 2 110.9892726 -0.0004009 4 STRETCH 4 1 1.0851139 -0.0002309 5 BEND 4 1 2 111.4762464 0.0007188 6 TORSION 4 1 2 3 120.7980343 0.0003751 7 STRETCH 5 1 1.0854709 -0.0002159 8 BEND 5 1 2 110.9469119 0.0006082 9 TORSION 5 1 2 3 -119.2244793 -0.0003387 10 STRETCH 6 2 1.0850680 -0.0002242 11 BEND 6 2 1 111.3914881 0.0000351 12 TORSION 6 2 1 3 -107.5003186 0.0001375 13 STRETCH 7 2 1.0853246 -0.0001531 14 BEND 7 2 1 111.0392407 -0.0002495 15 TORSION 7 2 1 3 131.6326321 -0.0045381 16 STRETCH 8 2 1.0858599 0.0001583 17 BEND 8 2 1 110.8151391 0.0000043 18 TORSION 8 2 1 3 12.5309256 0.0002458 MAXIMUM GRADIENT = 0.0007188 RMS GRADIENT = 0.0003067 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000224880 PREDICTED ENERGY CHANGE WAS -0.0000260493 RATIO= 0.863 GDIIS STEP HAS LENGTH = 0.004946 RADIUS OF STEP TAKEN= 0.00495 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000220 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 1125.43%, TOTAL = 95.46% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7734072102 -0.0069037227 0.0107901818 C 6.0 0.7733937994 0.0061671949 -0.0127701871 H 1.0 -1.1712376978 0.9998351925 0.0911941773 H 1.0 -1.1784773218 -0.4621048281 -0.8874079209 H 1.0 -1.1419748854 -0.5685931969 0.8636902741 H 1.0 1.1552204415 -0.2249627049 -1.0021322443 H 1.0 1.1808548507 -0.7171442072 0.6867017711 H 1.0 1.1557742927 0.9817395336 0.2715295967 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9234737 1.5470357 2 STRETCH 3 1 2.0512515 1.0854755 3 BEND 3 1 2 1.9387853 111.0842144 4 STRETCH 4 1 2.0510709 1.0853800 5 BEND 4 1 2 1.9434516 111.3515731 6 TORSION 4 1 2 3 2.1076818 120.7612744 7 STRETCH 5 1 2.0517029 1.0857144 8 BEND 5 1 2 1.9345164 110.8396272 9 TORSION 5 1 2 3 -2.0801333 -119.1828579 10 STRETCH 6 2 2.0510711 1.0853801 11 BEND 6 2 1 1.9431623 111.3349979 12 TORSION 6 2 1 3 -1.8783133 -107.6194251 13 STRETCH 7 2 2.0514323 1.0855712 14 BEND 7 2 1 1.9388962 111.0905693 15 TORSION 7 2 1 3 2.2974228 131.6326321 16 STRETCH 8 2 2.0517088 1.0857175 17 BEND 8 2 1 1.9345043 110.8389312 18 TORSION 8 2 1 3 0.2164726 12.4029650 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5470357 H 1 1.0854755 2 111.0842144 H 1 1.0853800 2 111.3515731 3 120.7612744 0 H 1 1.0857144 2 110.8396272 3 -119.1828579 0 H 2 1.0853801 1 111.3349979 3 -107.6194251 0 H 2 1.0855712 1 111.0905693 3 131.6326321 0 H 2 1.0857175 1 110.8389312 3 12.4029650 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5470357 * 1.0854755 * 1.0853800 * 2 C 1.5470357 * 0.0000000 2.1862700 * 2.1895366 * 3 H 1.0854755 * 2.1862700 * 0.0000000 1.7592564 * 4 H 1.0853800 * 2.1895366 * 1.7592564 * 0.0000000 5 H 1.0857144 * 2.1833849 * 1.7485920 * 1.7547128 * 6 H 2.1893301 * 1.0853801 * 2.8474374 * 2.3485194 * 7 H 2.1864213 * 1.0855712 * 2.9723706 * 2.8476859 * 8 H 2.1833785 * 1.0857175 * 2.3340594 * 2.9793545 * H H H H 1 C 1.0857144 * 2.1893301 * 2.1864213 * 2.1833785 * 2 C 2.1833849 * 1.0853801 * 1.0855712 * 1.0857175 * 3 H 1.7485920 * 2.8474374 * 2.9723706 * 2.3340594 * 4 H 1.7547128 * 2.3485194 * 2.8476859 * 2.9793545 * 5 H 0.0000000 2.9793425 * 2.3342944 * 2.8344024 * 6 H 2.9793425 * 0.0000000 1.7592783 * 1.7545213 * 7 H 2.3342944 * 1.7592783 * 0.0000000 1.7490577 * 8 H 2.8344024 * 1.7545213 * 1.7490577 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07835821E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302040300 -78.302040300 0.000425877 0.000198957 0.000000000 1.000000000 2 1 0 -78.302040965 -0.000000665 0.000196217 0.000068410 0.000000000 1.000000000 3 2 0 -78.302041041 -0.000000076 0.000007655 0.000003754 0.000000000 1.000000000 4 3 0 -78.302041041 0.000000000 0.000002787 0.000000805 0.000000000 1.000000000 5 4 0 -78.302041041 0.000000000 0.000000187 0.000000080 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3020410411 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.8 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 245.21%, TOTAL = 95.45% NSERCH= 10 ENERGY= -78.3020410 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000587 0.0004859 -0.0024003 2 C 6.0 0.0000141 -0.0018413 -0.0014280 3 H 1.0 0.0000162 -0.0001847 0.0021912 4 H 1.0 -0.0000073 0.0000578 -0.0000865 5 H 1.0 0.0000408 0.0000800 0.0001056 6 H 1.0 -0.0000107 -0.0000791 -0.0000279 7 H 1.0 0.0000535 0.0014405 0.0015842 8 H 1.0 -0.0000479 0.0000408 0.0000617 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5470357 0.0000024 2 STRETCH 3 1 1.0854755 -0.0000149 3 BEND 3 1 2 111.0842144 0.0000531 4 STRETCH 4 1 1.0853800 0.0000501 5 BEND 4 1 2 111.3515731 -0.0000281 6 TORSION 4 1 2 3 120.7612744 -0.0001728 7 STRETCH 5 1 1.0857144 0.0000277 8 BEND 5 1 2 110.8396272 -0.0001091 9 TORSION 5 1 2 3 -119.1828579 0.0002397 10 STRETCH 6 2 1.0853801 0.0000385 11 BEND 6 2 1 111.3349979 -0.0000549 12 TORSION 6 2 1 3 -107.6194251 -0.0001343 13 STRETCH 7 2 1.0855712 0.0000811 14 BEND 7 2 1 111.0905693 0.0000272 15 TORSION 7 2 1 3 131.6326321 -0.0040966 16 STRETCH 8 2 1.0857175 0.0000360 17 BEND 8 2 1 110.8389312 -0.0001345 18 TORSION 8 2 1 3 12.4029650 0.0000895 MAXIMUM GRADIENT = 0.0002397 RMS GRADIENT = 0.0000953 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000023265 PREDICTED ENERGY CHANGE WAS -0.0000026176 RATIO= 0.889 GDIIS STEP HAS LENGTH = 0.001227 RADIUS OF STEP TAKEN= 0.00123 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000018 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% NSERCH= 11 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7734174367 -0.0068565292 0.0108323271 C 6.0 0.7733537393 0.0061576937 -0.0127432737 H 1.0 -1.1710769290 0.9999498993 0.0911582221 H 1.0 -1.1782190087 -0.4624334756 -0.8872539565 H 1.0 -1.1422521964 -0.5691023204 0.8632410118 H 1.0 1.1552285414 -0.2247108525 -1.0021080437 H 1.0 1.1808565903 -0.7169952518 0.6866724470 H 1.0 1.1562214359 0.9816129935 0.2710437032 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9234169 1.5470056 2 STRETCH 3 1 2.0512405 1.0854697 3 BEND 3 1 2 1.9386539 111.0766890 4 STRETCH 4 1 2.0510047 1.0853449 5 BEND 4 1 2 1.9431780 111.3358998 6 TORSION 4 1 2 3 2.1079966 120.7793101 7 STRETCH 5 1 2.0516891 1.0857071 8 BEND 5 1 2 1.9347678 110.8540290 9 TORSION 5 1 2 3 -2.0809537 -119.2298655 10 STRETCH 6 2 2.0510027 1.0853439 11 BEND 6 2 1 1.9432435 111.3396505 12 TORSION 6 2 1 3 -1.8779668 -107.5995745 13 STRETCH 7 2 2.0511940 1.0854451 14 BEND 7 2 1 1.9390036 111.0967205 15 TORSION 7 2 1 3 2.2974228 131.6326321 16 STRETCH 8 2 2.0515810 1.0856499 17 BEND 8 2 1 1.9349770 110.8660163 18 TORSION 8 2 1 3 0.2161111 12.3822542 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5470056 H 1 1.0854697 2 111.0766890 H 1 1.0853449 2 111.3358998 3 120.7793101 0 H 1 1.0857071 2 110.8540290 3 -119.2298655 0 H 2 1.0853439 1 111.3396505 3 -107.5995745 0 H 2 1.0854451 1 111.0967205 3 131.6326321 0 H 2 1.0856499 1 110.8660163 3 12.3822542 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5470056 * 1.0854697 * 1.0853449 * 2 C 1.5470056 * 0.0000000 2.1861448 * 2.1892882 * 3 H 1.0854697 * 2.1861448 * 0.0000000 1.7595188 * 4 H 1.0853449 * 2.1892882 * 1.7595188 * 0.0000000 5 H 1.0857071 * 2.1835335 * 1.7489619 * 1.7541107 * 6 H 2.1893341 * 1.0853439 * 2.8472306 * 2.3483358 * 7 H 2.1863769 * 1.0854451 * 2.9722263 * 2.8473292 * 8 H 2.1836410 * 1.0856499 * 2.3343120 * 2.9793516 * H H H H 1 C 1.0857071 * 2.1893341 * 2.1863769 * 2.1836410 * 2 C 2.1835335 * 1.0853439 * 1.0854451 * 1.0856499 * 3 H 1.7489619 * 2.8472306 * 2.9722263 * 2.3343120 * 4 H 1.7541107 * 2.3483358 * 2.8473292 * 2.9793516 * 5 H 0.0000000 2.9793540 * 2.3344985 * 2.8352066 * 6 H 2.9793540 * 0.0000000 1.7592556 * 1.7538910 * 7 H 2.3344985 * 1.7592556 * 0.0000000 1.7488923 * 8 H 2.8352066 * 1.7538910 * 1.7488923 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07841378E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302041191 -78.302041191 0.000083109 0.000044305 0.000000000 1.000000000 2 1 0 -78.302041217 -0.000000027 0.000037629 0.000015650 0.000000000 1.000000000 3 2 0 -78.302041220 -0.000000003 0.000002503 0.000001131 0.000000000 1.000000000 4 3 0 -78.302041220 0.000000000 0.000000815 0.000000310 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3020412199 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 251.56%, TOTAL = 95.43% NSERCH= 11 ENERGY= -78.3020412 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000946 0.0005866 -0.0023556 2 C 6.0 -0.0000320 -0.0019063 -0.0013308 3 H 1.0 0.0000743 -0.0001493 0.0021778 4 H 1.0 0.0000131 -0.0000261 -0.0000031 5 H 1.0 0.0000018 -0.0000109 0.0000173 6 H 1.0 0.0000149 0.0000157 0.0000037 7 H 1.0 0.0000103 0.0015229 0.0015234 8 H 1.0 0.0000123 -0.0000325 -0.0000327 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5470056 -0.0000004 2 STRETCH 3 1 1.0854697 -0.0000045 3 BEND 3 1 2 111.0766890 -0.0000839 4 STRETCH 4 1 1.0853449 0.0000086 5 BEND 4 1 2 111.3358998 -0.0000354 6 TORSION 4 1 2 3 120.7793101 0.0000424 7 STRETCH 5 1 1.0857071 0.0000186 8 BEND 5 1 2 110.8540290 -0.0000177 9 TORSION 5 1 2 3 -119.2298655 0.0000008 10 STRETCH 6 2 1.0853439 -0.0000015 11 BEND 6 2 1 111.3396505 0.0000341 12 TORSION 6 2 1 3 -107.5995745 0.0000272 13 STRETCH 7 2 1.0854451 -0.0000291 14 BEND 7 2 1 111.0967205 0.0000228 15 TORSION 7 2 1 3 131.6326321 -0.0041219 16 STRETCH 8 2 1.0856499 -0.0000334 17 BEND 8 2 1 110.8660163 0.0000536 18 TORSION 8 2 1 3 12.3822542 -0.0000419 MAXIMUM GRADIENT = 0.0000839 RMS GRADIENT = 0.0000332 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7734174367 -0.0068565292 0.0108323271 C 6.0 0.7733537393 0.0061576937 -0.0127432737 H 1.0 -1.1710769290 0.9999498993 0.0911582221 H 1.0 -1.1782190087 -0.4624334756 -0.8872539565 H 1.0 -1.1422521964 -0.5691023204 0.8632410118 H 1.0 1.1552285414 -0.2247108525 -1.0021080437 H 1.0 1.1808565903 -0.7169952518 0.6866724470 H 1.0 1.1562214359 0.9816129935 0.2710437032 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9234169 1.5470056 2 STRETCH 3 1 2.0512405 1.0854697 3 BEND 3 1 2 1.9386539 111.0766890 4 STRETCH 4 1 2.0510047 1.0853449 5 BEND 4 1 2 1.9431780 111.3358998 6 TORSION 4 1 2 3 2.1079966 120.7793101 7 STRETCH 5 1 2.0516891 1.0857071 8 BEND 5 1 2 1.9347678 110.8540290 9 TORSION 5 1 2 3 -2.0809537 -119.2298655 10 STRETCH 6 2 2.0510027 1.0853439 11 BEND 6 2 1 1.9432435 111.3396505 12 TORSION 6 2 1 3 -1.8779668 -107.5995745 13 STRETCH 7 2 2.0511940 1.0854451 14 BEND 7 2 1 1.9390036 111.0967205 15 TORSION 7 2 1 3 2.2974228 131.6326321 16 STRETCH 8 2 2.0515810 1.0856499 17 BEND 8 2 1 1.9349770 110.8660163 18 TORSION 8 2 1 3 0.2161111 12.3822542 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5470056 H 1 1.0854697 2 111.0766890 H 1 1.0853449 2 111.3358998 3 120.7793101 0 H 1 1.0857071 2 110.8540290 3 -119.2298655 0 H 2 1.0853439 1 111.3396505 3 -107.5995745 0 H 2 1.0854451 1 111.0967205 3 131.6326321 0 H 2 1.0856499 1 110.8660163 3 12.3822542 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5470056 * 1.0854697 * 1.0853449 * 2 C 1.5470056 * 0.0000000 2.1861448 * 2.1892882 * 3 H 1.0854697 * 2.1861448 * 0.0000000 1.7595188 * 4 H 1.0853449 * 2.1892882 * 1.7595188 * 0.0000000 5 H 1.0857071 * 2.1835335 * 1.7489619 * 1.7541107 * 6 H 2.1893341 * 1.0853439 * 2.8472306 * 2.3483358 * 7 H 2.1863769 * 1.0854451 * 2.9722263 * 2.8473292 * 8 H 2.1836410 * 1.0856499 * 2.3343120 * 2.9793516 * H H H H 1 C 1.0857071 * 2.1893341 * 2.1863769 * 2.1836410 * 2 C 2.1835335 * 1.0853439 * 1.0854451 * 1.0856499 * 3 H 1.7489619 * 2.8472306 * 2.9722263 * 2.3343120 * 4 H 1.7541107 * 2.3483358 * 2.8473292 * 2.9793516 * 5 H 0.0000000 2.9793540 * 2.3344985 * 2.8352066 * 6 H 2.9793540 * 0.0000000 1.7592556 * 1.7538910 * 7 H 2.3344985 * 1.7592556 * 0.0000000 1.7488923 * 8 H 2.8352066 * 1.7538910 * 1.7488923 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1579428645 ELECTRONIC ENERGY = -120.4599840844 TOTAL ENERGY = -78.3020412199 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0343 -11.0340 -0.9780 -0.8136 -0.5713 A A A A A 1 C 1 S -0.722594 0.679583 0.165300 0.145610 -0.000567 2 C 1 S -0.031340 0.021791 -0.455092 -0.436838 0.002111 3 C 1 X -0.002415 -0.003434 -0.055401 0.147926 -0.005704 4 C 1 Y -0.000018 -0.000032 -0.000495 0.001449 -0.142271 5 C 1 Z -0.000009 0.000093 -0.000071 -0.003369 -0.372993 6 C 2 S 0.678834 0.723297 0.165306 -0.145599 -0.000561 7 C 2 S 0.029922 0.023702 -0.455099 0.436802 0.002095 8 C 2 X -0.002621 0.003280 0.055351 0.148031 -0.003390 9 C 2 Y 0.000008 0.000058 -0.000106 0.002117 -0.135421 10 C 2 Z 0.000071 -0.000019 -0.001549 -0.001556 -0.375311 11 H 3 S 0.005200 -0.004734 -0.112620 -0.168712 -0.131632 12 H 4 S 0.005193 -0.004733 -0.112375 -0.168924 0.313227 13 H 5 S 0.005203 -0.004739 -0.112708 -0.168749 -0.181557 14 H 6 S -0.004888 -0.005047 -0.112377 0.168925 0.312610 15 H 7 S -0.004896 -0.005049 -0.112617 0.168727 -0.127788 16 H 8 S -0.004898 -0.005054 -0.112719 0.168766 -0.184756 6 7 8 9 10 -0.5700 -0.4710 -0.4598 -0.4577 0.6343 A A A A A 1 C 1 S 0.000225 -0.022568 0.000245 -0.000493 0.002683 2 C 1 S -0.000762 0.095988 -0.000829 0.002058 -0.015705 3 C 1 X 0.005805 0.539751 0.005664 0.001042 -0.002565 4 C 1 Y -0.375154 -0.000237 0.140875 0.382867 -0.657703 5 C 1 Z 0.137294 -0.007885 0.384181 -0.147148 0.282967 6 C 2 S -0.000222 -0.022609 -0.000201 -0.000489 -0.002671 7 C 2 S 0.000755 0.096147 0.000646 0.002044 0.015620 8 C 2 X 0.005890 -0.539763 -0.002843 -0.001168 -0.003445 9 C 2 Y -0.374022 -0.000939 -0.141795 -0.386874 -0.683789 10 C 2 Z 0.140581 0.004846 -0.384131 0.136072 0.211276 11 H 3 S -0.287840 -0.147826 0.156155 0.352671 0.637038 12 H 4 S 0.033665 -0.143838 -0.385583 -0.040452 -0.044383 13 H 5 S 0.254235 -0.138923 0.230721 -0.318026 -0.585804 14 H 6 S -0.037742 -0.143174 0.385676 -0.043339 0.050240 15 H 7 S 0.289552 -0.148039 -0.153332 0.353832 -0.639301 16 H 8 S -0.251825 -0.139307 -0.232937 -0.316300 0.582332 11 12 13 14 15 0.6373 0.6797 0.7361 0.7885 0.8084 A A A A A 1 C 1 S -0.001294 -0.105470 -0.149675 -0.172691 -0.001063 2 C 1 S 0.008338 0.606824 0.969977 1.104706 0.006883 3 C 1 X -0.013854 0.966465 -0.443820 -0.258111 0.009420 4 C 1 Y -0.273176 -0.005541 0.003926 -0.034101 -0.791798 5 C 1 Z -0.663582 -0.019553 0.013890 -0.057371 0.316499 6 C 2 S -0.001160 0.105790 -0.149042 0.173044 -0.001066 7 C 2 S 0.007551 -0.608863 0.966099 -1.107052 0.006908 8 C 2 X -0.001616 0.965729 0.445615 -0.257765 -0.009074 9 C 2 Y -0.222728 0.001201 0.002462 0.013444 0.807679 10 C 2 Z -0.682657 -0.001579 0.003673 0.071373 -0.274561 11 H 3 S 0.299470 0.049471 -0.528672 -0.515724 0.626228 12 H 4 S -0.709869 0.029574 -0.516534 -0.606028 -0.052699 13 H 5 S 0.399128 0.030444 -0.520114 -0.516768 -0.585491 14 H 6 S -0.709633 -0.027701 -0.515159 0.607312 -0.060077 15 H 7 S 0.294319 -0.048598 -0.527590 0.517477 0.629827 16 H 8 S 0.404142 -0.029974 -0.518977 0.517502 -0.581598 16 0.8121 A 1 C 1 S 0.015715 2 C 1 S -0.100686 3 C 1 X -0.000077 4 C 1 Y -0.328293 5 C 1 Z -0.787259 6 C 2 S -0.015731 7 C 2 S 0.100814 8 C 2 X 0.019443 9 C 2 Y 0.262510 10 C 2 Z 0.810859 11 H 3 S 0.364233 12 H 4 S -0.652229 13 H 5 S 0.428037 14 H 6 S 0.651379 15 H 7 S -0.357499 16 H 8 S -0.434076 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1402555184 TWO ELECTRON ENERGY = 67.6802714340 NUCLEAR REPULSION ENERGY = 42.1579428645 ------------------ TOTAL ENERGY = -78.3020412199 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6802714340 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8171458836 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1579428645 ------------------ TOTAL POTENTIAL ENERGY = -155.9789315851 TOTAL KINETIC ENERGY = 77.6768903652 VIRIAL RATIO (V/T) = 2.0080480932 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.063856 0.939124 0.718745 0.577569 0.556532 2 0.938928 1.064051 0.718768 0.577599 0.555915 3 -0.000495 -0.000498 0.093835 0.140628 0.052113 4 -0.000495 -0.000498 0.093312 0.140978 0.293514 5 -0.000495 -0.000499 0.094087 0.140773 0.098470 6 -0.000433 -0.000560 0.093320 0.140990 0.292366 7 -0.000433 -0.000560 0.093831 0.140660 0.049121 8 -0.000433 -0.000561 0.094104 0.140802 0.101970 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.556514 0.836997 0.463309 0.464347 2 0.556737 0.836944 0.463882 0.464200 3 0.246902 0.057492 0.057628 0.293364 4 0.003341 0.054513 0.352149 0.003934 5 0.193045 0.051048 0.126362 0.238469 6 0.004205 0.054034 0.352338 0.004510 7 0.249855 0.057653 0.055552 0.295298 8 0.189402 0.051319 0.128779 0.235877 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18245 1.01221 3 C 1 X 0.96191 0.99763 4 C 1 Y 1.02036 1.04560 5 C 1 Z 1.02025 1.04546 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18245 1.01219 8 C 2 X 0.96191 0.99762 9 C 2 Y 1.02096 1.04632 10 C 2 Z 1.01969 1.04479 11 H 3 S 0.94097 0.97125 12 H 4 S 0.94075 0.97106 13 H 5 S 0.94126 0.97146 14 H 6 S 0.94077 0.97107 15 H 7 S 0.94098 0.97126 16 H 8 S 0.94126 0.97146 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7226072 2 0.3588427 4.7226597 3 0.3853529 -0.0201213 0.6239783 4 0.3854958 -0.0199819 -0.0219864 0.6229155 5 0.3849798 -0.0202027 -0.0226055 -0.0222664 0.6250000 6 -0.0199791 0.3854811 0.0010020 -0.0059726 0.0015436 7 -0.0201094 0.3853543 0.0015652 0.0010018 -0.0062146 8 -0.0201978 0.3849918 -0.0062168 0.0015434 0.0010253 6 7 8 6 0.6229732 7 -0.0220006 0.6239888 8 -0.0222768 -0.0226093 0.6250000 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176992 -0.176992 6.086206 -0.086206 2 C 6.177024 -0.177024 6.086236 -0.086236 3 H 0.940968 0.059032 0.971247 0.028753 4 H 0.940749 0.059251 0.971057 0.028943 5 H 0.941260 0.058740 0.971460 0.028540 6 H 0.940771 0.059229 0.971075 0.028925 7 H 0.940976 0.059024 0.971255 0.028745 8 H 0.941260 0.058740 0.971464 0.028536 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.547 1.004 1 3 1.085 0.985 1 4 1.085 0.985 1 5 1.086 0.986 2 6 1.085 0.985 2 7 1.085 0.985 2 8 1.086 0.986 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.996 0.996 0.000 5 H 0.997 0.997 0.000 6 H 0.996 0.996 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000037 0.001963 0.005340 0.005689 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3020412199 -9.458773857E-05 5.865815674E-04-2.355609054E-03-3.203453420E-05-1.906342512E-03 -1.330777460E-03 7.425320194E-05-1.493082570E-04 2.177843189E-03 1.312341510E-05 -2.612472394E-05-3.078869486E-06 1.783562473E-06-1.087935540E-05 1.727184071E-05 1.489094316E-05 1.567226238E-05 3.692018986E-06 1.029182564E-05 1.522917466E-03 1.523396962E-03 1.227932323E-05-3.251644740E-05-3.273862660E-05 3.683022289E-05 1.962893869E-03 5.339895046E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 71.62588 COORD 2= 0.00000 HAS ENERGY VALUE -78.3020412199 C -0.7734174367 -0.0068565292 0.0108323271 C 0.7733537393 0.0061576937 -0.0127432737 H -1.1710769290 0.9999498993 0.0911582221 H -1.1782190087 -0.4624334756 -0.8872539565 H -1.1422521964 -0.5691023204 0.8632410118 H 1.1552285414 -0.2247108525 -1.0021080437 H 1.1808565903 -0.7169952518 0.6866724470 H 1.1562214359 0.9816129935 0.2710437032 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.17487724 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.08081447 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00235227 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00001818 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 2.3508513 134.6938560 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7669856738 -0.0011452118 -0.0019131652 C 6.0 0.7620866420 0.0701078463 0.0508019296 H 1.0 -1.2249648005 0.8975318020 0.4718938948 H 1.0 -1.1279825278 -0.0549210813 -1.0548662599 H 1.0 -1.1434913206 -0.9016157287 0.5358549593 H 1.0 1.2200617879 -0.8287876590 -0.4225943337 H 1.0 1.1961165065 -0.9039119187 0.3745678430 H 1.0 1.1385922888 0.9705783632 -0.4869661949 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 2.3508513 134.6938560 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 134.6938560 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05515869E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9099 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 308.11%, TOTAL = 95.49% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -77.905582068 -77.905582068 0.213759186 0.123861256 0.000000000 1.000000000 2 1 0 -78.028764167 -0.123182098 0.200129775 0.042798404 0.000000000 1.000000000 3 2 0 -78.059591271 -0.030827104 0.026938943 0.008962147 0.000000000 1.000000000 4 3 0 -78.061064946 -0.001473675 0.019039079 0.004074412 0.000000000 1.000000000 5 4 0 -78.061472251 -0.000407304 0.004092601 0.000962939 0.000000000 1.000000000 6 5 0 -78.061489481 -0.000017231 0.003499656 0.000454153 0.000000000 1.000000000 7 6 0 -78.061496042 -0.000006560 0.000574454 0.000168152 0.000000000 1.000000000 8 7 0 -78.061496408 -0.000000366 0.000158456 0.000055425 0.000000000 1.000000000 9 8 0 -78.061496458 -0.000000050 0.000027490 0.000011609 0.000000000 1.000000000 10 9 0 -78.061496459 -0.000000002 0.000014117 0.000003737 0.000000000 1.000000000 11 10 0 -78.061496459 0.000000000 0.000002079 0.000000670 0.000000000 1.000000000 12 11 0 -78.061496459 0.000000000 0.000000562 0.000000141 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.0614964595 AFTER 12 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 250.61%, TOTAL = 95.49% NSERCH= 0 ENERGY= -78.0614965 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0136860 0.0139253 0.0070559 2 C 6.0 0.0292056 -0.0097436 0.0220784 3 H 1.0 -0.0120435 0.0187617 0.0090311 4 H 1.0 0.0001476 -0.0021027 -0.0209543 5 H 1.0 -0.0054313 -0.0195677 0.0111738 6 H 1.0 0.0214384 -0.0011085 0.2203926 7 H 1.0 -0.0252927 -0.0345014 -0.2103420 8 H 1.0 -0.0217100 0.0343368 -0.0384356 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 0.0029056 2 STRETCH 3 1 1.1143870 0.0239193 3 BEND 3 1 2 110.9854990 0.0051277 4 STRETCH 4 1 1.1144150 0.0198523 5 BEND 4 1 2 110.9869450 -0.0145225 6 TORSION 4 1 2 3 119.9932530 0.0026799 7 STRETCH 5 1 1.1143600 0.0230392 8 BEND 5 1 2 110.9948120 -0.0052028 9 TORSION 5 1 2 3 -120.0061940 -0.0011442 10 STRETCH 6 2 1.1143870 -0.0839192 11 BEND 6 2 1 110.9854990 0.1330522 12 TORSION 6 2 1 3 179.9743770 -0.3832813 13 STRETCH 7 2 1.1144150 -0.0408056 14 BEND 7 2 1 110.9869450 -0.0439386 15 TORSION 7 2 1 3 134.6938560 0.4123164 16 STRETCH 8 2 1.1143600 0.0389594 17 BEND 8 2 1 110.9948120 -0.0797519 18 TORSION 8 2 1 3 -59.9938060 -0.0260474 MAXIMUM GRADIENT = 0.3832813 RMS GRADIENT = 0.1015383 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.731811 TRIM/QA LAMBDA FOR NON-TS MODES = -1.18528514 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01252185 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00008999 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7664771826 -0.0045558908 -0.0039441647 C 6.0 0.7608041398 0.0698244994 0.0650636817 H 1.0 -1.2232960164 0.9100613698 0.4180824927 H 1.0 -1.1225570770 -0.1062905505 -1.0476763358 H 1.0 -1.1511508120 -0.8707317439 0.5667576759 H 1.0 1.1400916279 -0.7508697585 -0.6353809988 H 1.0 1.2281844611 -0.8857594302 0.4422822881 H 1.0 1.1962757670 0.9264480250 -0.4718046952 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8925052 1.5306478 2 STRETCH 3 1 2.0901043 1.1060356 3 BEND 3 1 2 1.9334201 110.7768124 4 STRETCH 4 1 2.0928405 1.1074835 5 BEND 4 1 2 1.9474032 111.5779824 6 TORSION 4 1 2 3 2.0924102 119.8862726 7 STRETCH 5 1 2.0906342 1.1063160 8 BEND 5 1 2 1.9409205 111.2065538 9 TORSION 5 1 2 3 -2.0937060 -119.9605172 10 STRETCH 6 2 2.1612559 1.1436874 11 BEND 6 2 1 1.8425533 105.5705267 12 TORSION 6 2 1 3 -2.8749980 -164.7252487 13 STRETCH 7 2 2.1328629 1.1286624 14 BEND 7 2 1 1.9682979 112.7751633 15 TORSION 7 2 1 3 2.3508513 134.6938560 16 STRETCH 8 2 2.0801302 1.1007575 17 BEND 8 2 1 1.9938739 114.2405577 18 TORSION 8 2 1 3 -1.0289415 -58.9540077 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5306478 H 1 1.1060356 2 110.7768124 H 1 1.1074835 2 111.5779824 3 119.8862726 0 H 1 1.1063160 2 111.2065538 3 -119.9605172 0 H 2 1.1436874 1 105.5705267 3 -164.7252487 0 H 2 1.1286624 1 112.7751633 3 134.6938560 0 H 2 1.1007575 1 114.2405577 3 -58.9540077 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5306478 * 1.1060356 * 1.1074835 * 2 C 1.5306478 * 0.0000000 2.1834087 * 2.1945971 * 3 H 1.1060356 * 2.1834087 * 0.0000000 1.7864962 * 4 H 1.1074835 * 2.1945971 * 1.7864962 * 0.0000000 5 H 1.1063160 * 2.1890442 * 1.7884444 * 1.7865008 * 6 H 2.1425922 * 1.1436874 * 3.0747486 2.3885244 * 7 H 2.2258286 * 1.1286624 * 3.0389660 2.8902481 * 8 H 2.2221748 * 1.1007575 * 2.5780798 * 2.6029143 * H H H H 1 C 1.1063160 * 2.1425922 * 2.2258286 * 2.2221748 * 2 C 2.1890442 * 1.1436874 * 1.1286624 * 1.1007575 * 3 H 1.7884444 * 3.0747486 3.0389660 2.5780798 * 4 H 1.7865008 * 2.3885244 * 2.8902481 * 2.6029143 * 5 H 0.0000000 2.5902309 * 2.3826364 * 3.1335090 6 H 2.5902309 * 0.0000000 1.0896393 * 1.6862114 * 7 H 2.3826364 * 1.0896393 * 0.0000000 2.0299431 * 8 H 3.1335090 1.6862114 * 2.0299431 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05542376E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9103 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.144332915 -78.144332915 0.097571404 0.024877606 0.000000000 1.000000000 2 1 0 -78.154478441 -0.010145526 0.071966366 0.010666154 0.000000000 1.000000000 3 2 0 -78.156485005 -0.002006564 0.002651353 0.001047251 0.000000000 1.000000000 4 3 0 -78.156495607 -0.000010602 0.000891889 0.000238031 0.000000000 1.000000000 5 4 0 -78.156496574 -0.000000967 0.000080485 0.000026839 0.000000000 1.000000000 6 5 0 -78.156496585 -0.000000011 0.000014655 0.000004567 0.000000000 1.000000000 7 6 0 -78.156496586 0.000000000 0.000005216 0.000001003 0.000000000 1.000000000 8 7 0 -78.156496586 0.000000000 0.000000455 0.000000191 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1564965857 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 885.92%, TOTAL = 95.50% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% NSERCH= 1 ENERGY= -78.1564966 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0192900 -0.0018826 -0.0038615 2 C 6.0 -0.0216275 0.1022715 0.0786589 3 H 1.0 -0.0062854 0.0143943 0.0051950 4 H 1.0 -0.0031938 -0.0033684 -0.0160991 5 H 1.0 -0.0057578 -0.0139913 0.0084362 6 H 1.0 0.0423814 -0.0359808 0.0859986 7 H 1.0 -0.0119348 -0.0673370 -0.1132491 8 H 1.0 -0.0128722 0.0058942 -0.0450791 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5306478 -0.0035232 2 STRETCH 3 1 1.1060356 0.0164814 3 BEND 3 1 2 110.7768124 -0.0011369 4 STRETCH 4 1 1.1074835 0.0165087 5 BEND 4 1 2 111.5779824 -0.0044901 6 TORSION 4 1 2 3 119.8862726 0.0036867 7 STRETCH 5 1 1.1063160 0.0173082 8 BEND 5 1 2 111.2065538 -0.0004849 9 TORSION 5 1 2 3 -119.9605172 -0.0013076 10 STRETCH 6 2 1.1436874 -0.0127949 11 BEND 6 2 1 105.5705267 0.1073589 12 TORSION 6 2 1 3 -164.7252487 -0.1845226 13 STRETCH 7 2 1.1286624 0.0142190 14 BEND 7 2 1 112.7751633 -0.0596599 15 TORSION 7 2 1 3 134.6938560 0.2527436 16 STRETCH 8 2 1.1007575 0.0214808 17 BEND 8 2 1 114.2405577 -0.0534026 18 TORSION 8 2 1 3 -58.9540077 -0.0632507 MAXIMUM GRADIENT = 0.1845226 RMS GRADIENT = 0.0566210 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0950001262 PREDICTED ENERGY CHANGE WAS -0.1179489292 RATIO= 0.805 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.976177 TRIM/QA LAMBDA FOR NON-TS MODES = -0.27251007 TRIM/QA STEP HAS LENGTH = 0.424264 RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.02107112 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00008148 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7683921329 -0.0094817050 -0.0092058033 C 6.0 0.7645358402 0.0584750542 0.0704643333 H 1.0 -1.2246466016 0.9198465173 0.3356012331 H 1.0 -1.1107001711 -0.1706644487 -1.0325466577 H 1.0 -1.1563837510 -0.8168099855 0.6117966185 H 1.0 0.8929887924 -0.6666483758 -0.7868282088 H 1.0 1.3549890487 -0.7637356705 0.4809160575 H 1.0 1.2896689001 0.9146566067 -0.3383338182 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9035650 1.5365004 2 STRETCH 3 1 2.0620636 1.0911970 3 BEND 3 1 2 1.9423878 111.2906208 4 STRETCH 4 1 2.0617780 1.0910459 5 BEND 4 1 2 1.9478487 111.6035099 6 TORSION 4 1 2 3 2.0831710 119.3569089 7 STRETCH 5 1 2.0596805 1.0899360 8 BEND 5 1 2 1.9373136 110.9998929 9 TORSION 5 1 2 3 -2.0906075 -119.7829843 10 STRETCH 6 2 2.1356870 1.1301569 11 BEND 6 2 1 1.6164973 92.6184717 12 TORSION 6 2 1 3 -2.6421177 -151.3821912 13 STRETCH 7 2 2.0641624 1.0923077 14 BEND 7 2 1 2.1240886 121.7013127 15 TORSION 7 2 1 3 2.3508513 134.6938560 16 STRETCH 8 2 2.0492226 1.0844019 17 BEND 8 2 1 2.0926727 119.9013157 18 TORSION 8 2 1 3 -0.8520673 -48.8198613 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5365004 H 1 1.0911970 2 111.2906208 H 1 1.0910459 2 111.6035099 3 119.3569089 0 H 1 1.0899360 2 110.9998929 3 -119.7829843 0 H 2 1.1301569 1 92.6184717 3 -151.3821912 0 H 2 1.0923077 1 121.7013127 3 134.6938560 0 H 2 1.0844019 1 119.9013157 3 -48.8198613 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5365004 * 1.0911970 * 1.0910459 * 2 C 1.5365004 * 0.0000000 2.1838281 * 2.1876125 * 3 H 1.0911970 * 2.1838281 * 0.0000000 1.7532902 * 4 H 1.0910459 * 2.1876125 * 1.7532902 * 0.0000000 5 H 1.0899360 * 2.1792422 * 1.7598067 * 1.7673301 * 6 H 1.9485254 * 1.1301569 * 2.8742292 * 2.0787369 * 7 H 2.3060499 * 1.0923077 * 3.0838426 2.9532907 * 8 H 2.2799062 * 1.0844019 * 2.6030747 * 2.7242659 * H H H H 1 C 1.0899360 * 1.9485254 * 2.3060499 * 2.2799062 * 2 C 2.1792422 * 1.1301569 * 1.0923077 * 1.0844019 * 3 H 1.7598067 * 2.8742292 * 3.0838426 2.6030747 * 4 H 1.7673301 * 2.0787369 * 2.9532907 * 2.7242659 * 5 H 0.0000000 2.4856846 * 2.5153409 * 3.1438667 6 H 2.4856846 * 0.0000000 1.3527918 * 1.6908660 * 7 H 2.5153409 * 1.3527918 * 0.0000000 1.8688065 * 8 H 3.1438667 1.6908660 * 1.8688065 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07518838E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9102 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.212376042 -78.212376042 0.080261801 0.026750752 0.000000000 1.000000000 2 1 0 -78.222019974 -0.009643932 0.036830643 0.007817963 0.000000000 1.000000000 3 2 0 -78.223108122 -0.001088148 0.001377808 0.000538755 0.000000000 1.000000000 4 3 0 -78.223112614 -0.000004492 0.000570416 0.000184795 0.000000000 1.000000000 5 4 0 -78.223113085 -0.000000471 0.000092436 0.000025015 0.000000000 1.000000000 6 5 0 -78.223113091 -0.000000006 0.000015451 0.000006849 0.000000000 1.000000000 7 6 0 -78.223113091 0.000000000 0.000002526 0.000000922 0.000000000 1.000000000 8 7 0 -78.223113091 0.000000000 0.000000384 0.000000134 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2231130912 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 211.01%, TOTAL = 95.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 8.9 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% NSERCH= 2 ENERGY= -78.2231131 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0163399 -0.0232297 -0.0345092 2 C 6.0 -0.0192378 0.1078294 0.1192976 3 H 1.0 0.0014454 0.0040946 -0.0013875 4 H 1.0 -0.0035623 -0.0012276 -0.0045918 5 H 1.0 -0.0011338 -0.0016228 0.0026438 6 H 1.0 0.0009647 -0.0391921 0.0238512 7 H 1.0 0.0028932 -0.0386530 -0.0786360 8 H 1.0 0.0022907 -0.0079988 -0.0266680 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5365004 -0.0101241 2 STRETCH 3 1 1.0911970 0.0024444 3 BEND 3 1 2 111.2906208 -0.0053973 4 STRETCH 4 1 1.0910459 0.0056059 5 BEND 4 1 2 111.6035099 0.0039527 6 TORSION 4 1 2 3 119.3569089 0.0008149 7 STRETCH 5 1 1.0899360 0.0031120 8 BEND 5 1 2 110.9998929 -0.0001090 9 TORSION 5 1 2 3 -119.7829843 0.0021253 10 STRETCH 6 2 1.1301569 0.0071633 11 BEND 6 2 1 92.6184717 0.0002962 12 TORSION 6 2 1 3 -151.3821912 -0.0967023 13 STRETCH 7 2 1.0923077 0.0011104 14 BEND 7 2 1 121.7013127 -0.0084528 15 TORSION 7 2 1 3 134.6938560 0.1537848 16 STRETCH 8 2 1.0844019 0.0048472 17 BEND 8 2 1 119.9013157 -0.0044147 18 TORSION 8 2 1 3 -48.8198613 -0.0487234 MAXIMUM GRADIENT = 0.0967023 RMS GRADIENT = 0.0259186 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0666165055 PREDICTED ENERGY CHANGE WAS -0.0724812282 RATIO= 0.919 NR STEP HAS LENGTH = 0.531477 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01627577 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00008336 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 1113.94%, TOTAL = 95.52% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7833008901 -0.0052130593 -0.0033149383 C 6.0 0.7765362537 0.0279001907 0.0556424484 H 1.0 -1.2502226364 0.9482688369 0.2259018413 H 1.0 -1.0973293801 -0.2694750962 -0.9986854958 H 1.0 -1.1773956863 -0.7272031687 0.7001923869 H 1.0 0.9201775825 -0.4671908004 -0.8955923382 H 1.0 1.3923335692 -0.6989999569 0.5228710847 H 1.0 1.2929819203 0.9444684665 -0.1777421279 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9504334 1.5613021 2 STRETCH 3 1 2.0524931 1.0861326 3 BEND 3 1 2 1.9854826 113.7597730 4 STRETCH 4 1 2.0346049 1.0766666 5 BEND 4 1 2 1.9086996 109.3604311 6 TORSION 4 1 2 3 2.0771083 119.0095410 7 STRETCH 5 1 2.0453638 1.0823599 8 BEND 5 1 2 1.9319658 110.6934863 9 TORSION 5 1 2 3 -2.1027252 -120.4772797 10 STRETCH 6 2 2.0445715 1.0819406 11 BEND 6 2 1 1.6606505 95.1482625 12 TORSION 6 2 1 3 -2.3012201 -131.8501975 13 STRETCH 7 2 2.0051524 1.0610809 14 BEND 7 2 1 2.1918631 125.5845026 15 TORSION 7 2 1 3 2.3508513 134.6938560 16 STRETCH 8 2 2.0364216 1.0776279 17 BEND 8 2 1 2.0813428 119.2521608 18 TORSION 8 2 1 3 -0.5229231 -29.9612888 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5613021 H 1 1.0861326 2 113.7597730 H 1 1.0766666 2 109.3604311 3 119.0095410 0 H 1 1.0823599 2 110.6934863 3 -120.4772797 0 H 2 1.0819406 1 95.1482625 3 -131.8501975 0 H 2 1.0610809 1 125.5845026 3 134.6938560 0 H 2 1.0776279 1 119.2521608 3 -29.9612888 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5613021 * 1.0861326 * 1.0766666 * 2 C 1.5613021 * 0.0000000 2.2324467 * 2.1705787 * 3 H 1.0861326 * 2.2324467 * 0.0000000 1.7337505 * 4 H 1.0766666 * 2.1705787 * 1.7337505 * 0.0000000 5 H 1.0823599 * 2.1916833 * 1.7428315 * 1.7612813 * 6 H 1.9777314 * 1.0819406 * 2.8234575 * 2.0297916 * 7 H 2.3434157 * 1.0610809 * 3.1280647 2.9492453 * 8 H 2.2898188 * 1.0776279 * 2.5750403 * 2.8037823 * H H H H 1 C 1.0823599 * 1.9777314 * 2.3434157 * 2.2898188 * 2 C 2.1916833 * 1.0819406 * 1.0610809 * 1.0776279 * 3 H 1.7428315 * 2.8234575 * 3.1280647 2.5750403 * 4 H 1.7612813 * 2.0297916 * 2.9492453 * 2.8037823 * 5 H 0.0000000 2.6483861 * 2.5759943 * 3.1093441 6 H 2.6483861 * 0.0000000 1.5128467 * 1.6269831 * 7 H 2.5759943 * 1.5128467 * 0.0000000 1.7893345 * 8 H 3.1093441 1.6269831 * 1.7893345 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08921101E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9085 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.250840936 -78.250840936 0.067652371 0.023154124 0.000000000 1.000000000 2 1 0 -78.258999308 -0.008158372 0.027042671 0.006829579 0.000000000 1.000000000 3 2 0 -78.259752284 -0.000752976 0.001017870 0.000540765 0.000000000 1.000000000 4 3 0 -78.259754647 -0.000002363 0.000473330 0.000108716 0.000000000 1.000000000 5 4 0 -78.259754836 -0.000000189 0.000030438 0.000012836 0.000000000 1.000000000 6 5 0 -78.259754838 -0.000000002 0.000006018 0.000002888 0.000000000 1.000000000 7 6 0 -78.259754838 0.000000000 0.000001267 0.000000449 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2597548381 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 237.19%, TOTAL = 95.47% NSERCH= 3 ENERGY= -78.2597548 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0080880 -0.0140032 -0.0383906 2 C 6.0 0.0066297 0.0304555 0.1046792 3 H 1.0 -0.0042203 -0.0023806 -0.0033739 4 H 1.0 0.0026204 0.0042382 0.0051019 5 H 1.0 0.0031642 0.0043276 -0.0000104 6 H 1.0 -0.0094280 -0.0052800 0.0202625 7 H 1.0 0.0036923 -0.0018949 -0.0613133 8 H 1.0 0.0056297 -0.0154626 -0.0269553 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5613021 0.0080682 2 STRETCH 3 1 1.0861326 -0.0009876 3 BEND 3 1 2 113.7597730 0.0107466 4 STRETCH 4 1 1.0766666 -0.0065212 5 BEND 4 1 2 109.3604311 -0.0015929 6 TORSION 4 1 2 3 119.0095410 -0.0053332 7 STRETCH 5 1 1.0823599 -0.0040456 8 BEND 5 1 2 110.6934863 -0.0039859 9 TORSION 5 1 2 3 -120.4772797 0.0056033 10 STRETCH 6 2 1.0819406 -0.0166502 11 BEND 6 2 1 95.1482625 -0.0149281 12 TORSION 6 2 1 3 -131.8501975 -0.0285663 13 STRETCH 7 2 1.0610809 -0.0235573 14 BEND 7 2 1 125.5845026 0.0370857 15 TORSION 7 2 1 3 134.6938560 0.0875056 16 STRETCH 8 2 1.0776279 -0.0046159 17 BEND 8 2 1 119.2521608 0.0152512 18 TORSION 8 2 1 3 -29.9612888 -0.0538904 MAXIMUM GRADIENT = 0.0538904 RMS GRADIENT = 0.0193265 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0366417469 PREDICTED ENERGY CHANGE WAS -0.0272246892 RATIO= 1.346 NR STEP HAS LENGTH = 0.973770 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01771833 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00023728 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000012 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7834333072 -0.0038865933 0.0035930543 C 6.0 0.7817021868 0.0127196231 0.0277752000 H 1.0 -1.2149060315 0.9809404216 0.1290727721 H 1.0 -1.1043685050 -0.3927328592 -0.9462950573 H 1.0 -1.1817263767 -0.6492253185 0.7743552233 H 1.0 0.9425709774 -0.3283377587 -0.9743355706 H 1.0 1.3325470752 -0.7020529165 0.5933273549 H 1.0 1.2464950145 0.9862351321 0.0503789051 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9581969 1.5654104 2 STRETCH 3 1 2.0456214 1.0824962 3 BEND 3 1 2 1.9682576 112.7728534 4 STRETCH 4 1 2.0322142 1.0754014 5 BEND 4 1 2 1.8921604 108.4128060 6 TORSION 4 1 2 3 2.0907500 119.7911526 7 STRETCH 5 1 2.0433295 1.0812834 8 BEND 5 1 2 1.9429336 111.3218937 9 TORSION 5 1 2 3 -2.1280751 -121.9297190 10 STRETCH 6 2 2.0233531 1.0707123 11 BEND 6 2 1 1.7035672 97.6072113 12 TORSION 6 2 1 3 -2.0322490 -116.4392929 13 STRETCH 7 2 2.0125176 1.0649785 14 BEND 7 2 1 2.1155747 121.2135004 15 TORSION 7 2 1 3 2.3508513 134.6938560 16 STRETCH 8 2 2.0390449 1.0790161 17 BEND 8 2 1 2.0270356 116.1405821 18 TORSION 8 2 1 3 -0.1168497 -6.6949974 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5654104 H 1 1.0824962 2 112.7728534 H 1 1.0754014 2 108.4128060 3 119.7911526 0 H 1 1.0812834 2 111.3218937 3 -121.9297190 0 H 2 1.0707123 1 97.6072113 3 -116.4392929 0 H 2 1.0649785 1 121.2135004 3 134.6938560 0 H 2 1.0790161 1 116.1405821 3 -6.6949974 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5654104 * 1.0824962 * 1.0754014 * 2 C 1.5654104 * 0.0000000 2.2212963 * 2.1611264 * 3 H 1.0824962 * 2.2212963 * 0.0000000 1.7480311 * 4 H 1.0754014 * 2.1611264 * 1.7480311 * 0.0000000 5 H 1.0812834 * 2.2024088 * 1.7535480 * 1.7413816 * 6 H 2.0101502 * 1.0707123 * 2.7543468 * 2.0481441 * 7 H 2.3049069 * 1.0649785 * 3.0882869 2.8990815 * 8 H 2.2590128 * 1.0790161 * 2.4626644 * 2.9019771 * H H H H 1 C 1.0812834 * 2.0101502 * 2.3049069 * 2.2590128 * 2 C 2.2024088 * 1.0707123 * 1.0649785 * 1.0790161 * 3 H 1.7535480 * 2.7543468 * 3.0882869 2.4626644 * 4 H 1.7413816 * 2.0481441 * 2.8990815 * 2.9019771 * 5 H 0.0000000 2.7701133 * 2.5213355 * 3.0158136 6 H 2.7701133 * 0.0000000 1.6581048 * 1.6942584 * 7 H 2.5213355 * 1.6581048 * 0.0000000 1.7755322 * 8 H 3.0158136 1.6942584 * 1.7755322 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08886213E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9080 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.277311329 -78.277311329 0.074134243 0.028053350 0.000000000 1.000000000 2 1 0 -78.285315206 -0.008003877 0.031299917 0.008894530 0.000000000 1.000000000 3 2 0 -78.286144037 -0.000828830 0.001164103 0.000439982 0.000000000 1.000000000 4 3 0 -78.286145848 -0.000001811 0.000449139 0.000128388 0.000000000 1.000000000 5 4 0 -78.286145980 -0.000000132 0.000020282 0.000008141 0.000000000 1.000000000 6 5 0 -78.286145981 -0.000000001 0.000004676 0.000001797 0.000000000 1.000000000 7 6 0 -78.286145981 0.000000000 0.000000813 0.000000339 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2861459813 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 279.07%, TOTAL = 95.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% NSERCH= 4 ENERGY= -78.2861460 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0151227 -0.0007541 -0.0290254 2 C 6.0 0.0206420 -0.0000105 0.0585363 3 H 1.0 -0.0011806 -0.0033281 -0.0014833 4 H 1.0 0.0050444 0.0020041 0.0064047 5 H 1.0 0.0034728 0.0010934 -0.0042039 6 H 1.0 -0.0222489 0.0006002 0.0152326 7 H 1.0 0.0051750 0.0067465 -0.0307033 8 H 1.0 0.0042179 -0.0063514 -0.0147577 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5654104 0.0082324 2 STRETCH 3 1 1.0824962 -0.0027292 3 BEND 3 1 2 112.7728534 0.0050917 4 STRETCH 4 1 1.0754014 -0.0078872 5 BEND 4 1 2 108.4128060 -0.0057241 6 TORSION 4 1 2 3 119.7911526 0.0011249 7 STRETCH 5 1 1.0812834 -0.0049284 8 BEND 5 1 2 111.3218937 -0.0035685 9 TORSION 5 1 2 3 -121.9297190 -0.0036064 10 STRETCH 6 2 1.0707123 -0.0177906 11 BEND 6 2 1 97.6072113 -0.0401082 12 TORSION 6 2 1 3 -116.4392929 -0.0085002 13 STRETCH 7 2 1.0649785 -0.0181562 14 BEND 7 2 1 121.2135004 0.0333688 15 TORSION 7 2 1 3 134.6938560 0.0348696 16 STRETCH 8 2 1.0790161 -0.0042227 17 BEND 8 2 1 116.1405821 0.0131336 18 TORSION 8 2 1 3 -6.6949974 -0.0269400 MAXIMUM GRADIENT = 0.0401082 RMS GRADIENT = 0.0159931 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0263911432 PREDICTED ENERGY CHANGE WAS -0.0252869794 RATIO= 1.044 NR STEP HAS LENGTH = 0.766716 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01835265 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00019420 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7818375512 -0.0063719923 0.0122158117 C 6.0 0.7802131353 0.0028885693 -0.0061010131 H 1.0 -1.1971714419 0.9910453492 0.0417207708 H 1.0 -1.1477843687 -0.4815159183 -0.8863192632 H 1.0 -1.1796095593 -0.5462766091 0.8622175670 H 1.0 1.0814617548 -0.1849523864 -1.0226936929 H 1.0 1.2530730358 -0.6911561051 0.6588152999 H 1.0 1.2093722225 0.9543322686 0.2734515261 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9521028 1.5621855 2 STRETCH 3 1 2.0424907 1.0808396 3 BEND 3 1 2 1.9596049 112.2770907 4 STRETCH 4 1 2.0414676 1.0802982 5 BEND 4 1 2 1.9087655 109.3642062 6 TORSION 4 1 2 3 2.0780735 119.0648388 7 STRETCH 5 1 2.0459919 1.0826923 8 BEND 5 1 2 1.9600750 112.3040229 9 TORSION 5 1 2 3 -2.1125347 -121.0393234 10 STRETCH 6 2 2.0348548 1.0767988 11 BEND 6 2 1 1.8647875 106.8444536 12 TORSION 6 2 1 3 -1.7805451 -102.0177194 13 STRETCH 7 2 2.0242206 1.0711714 14 BEND 7 2 1 2.0156044 115.4856247 15 TORSION 7 2 1 3 2.3508513 134.6938560 16 STRETCH 8 2 2.0419295 1.0805426 17 BEND 8 2 1 1.9815735 113.5357972 18 TORSION 8 2 1 3 0.2667235 15.2821309 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5621855 H 1 1.0808396 2 112.2770907 H 1 1.0802982 2 109.3642062 3 119.0648388 0 H 1 1.0826923 2 112.3040229 3 -121.0393234 0 H 2 1.0767988 1 106.8444536 3 -102.0177194 0 H 2 1.0711714 1 115.4856247 3 134.6938560 0 H 2 1.0805426 1 113.5357972 3 15.2821309 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5621855 * 1.0808396 * 1.0802982 * 2 C 1.5621855 * 0.0000000 2.2110609 * 2.1740760 * 3 H 1.0808396 * 2.2110609 * 0.0000000 1.7413024 * 4 H 1.0802982 * 2.1740760 * 1.7413024 * 0.0000000 5 H 1.0826923 * 2.2127956 * 1.7426653 * 1.7500251 * 6 H 2.1388812 * 1.0767988 * 2.7763498 * 2.2530171 * 7 H 2.2422938 * 1.0711714 * 3.0355074 2.8627794 * 8 H 2.2262329 * 1.0805426 * 2.4179536 * 2.9938129 * H H H H 1 C 1.0826923 * 2.1388812 * 2.2422938 * 2.2262329 * 2 C 2.2127956 * 1.0767988 * 1.0711714 * 1.0805426 * 3 H 1.7426653 * 2.7763498 * 3.0355074 2.4179536 * 4 H 1.7500251 * 2.2530171 * 2.8627794 * 2.9938129 * 5 H 0.0000000 2.9657864 * 2.4454667 * 2.8819622 * 6 H 2.9657864 * 0.0000000 1.7644164 * 1.7304112 * 7 H 2.4454667 * 1.7644164 * 0.0000000 1.6905759 * 8 H 2.8819622 * 1.7304112 * 1.6905759 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.1 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07979780E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9083 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 305.63%, TOTAL = 95.52% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.290438327 -78.290438327 0.070011429 0.027102459 0.000000000 1.000000000 2 1 0 -78.298553943 -0.008115615 0.029677447 0.008694193 0.000000000 1.000000000 3 2 0 -78.299424621 -0.000870678 0.001149293 0.000489679 0.000000000 1.000000000 4 3 0 -78.299426584 -0.000001963 0.000416723 0.000107593 0.000000000 1.000000000 5 4 0 -78.299426707 -0.000000123 0.000021369 0.000009446 0.000000000 1.000000000 6 5 0 -78.299426708 -0.000000001 0.000003456 0.000002275 0.000000000 1.000000000 7 6 0 -78.299426708 0.000000000 0.000000905 0.000000326 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2994267082 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% NSERCH= 5 ENERGY= -78.2994267 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0135454 0.0024977 -0.0073112 2 C 6.0 0.0138592 -0.0167991 0.0070506 3 H 1.0 -0.0018881 -0.0057169 0.0002709 4 H 1.0 0.0025740 0.0035108 0.0026068 5 H 1.0 -0.0008227 0.0018606 -0.0029367 6 H 1.0 -0.0101318 0.0053602 0.0042378 7 H 1.0 0.0032914 0.0191139 -0.0040408 8 H 1.0 0.0066635 -0.0098270 0.0001226 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5621855 0.0135820 2 STRETCH 3 1 1.0808396 -0.0045427 3 BEND 3 1 2 112.2770907 0.0080501 4 STRETCH 4 1 1.0802982 -0.0045843 5 BEND 4 1 2 109.3642062 -0.0022590 6 TORSION 4 1 2 3 119.0648388 -0.0036065 7 STRETCH 5 1 1.0826923 -0.0029311 8 BEND 5 1 2 112.3040229 0.0041787 9 TORSION 5 1 2 3 -121.0393234 -0.0000130 10 STRETCH 6 2 1.0767988 -0.0077704 11 BEND 6 2 1 106.8444536 -0.0167899 12 TORSION 6 2 1 3 -102.0177194 0.0088997 13 STRETCH 7 2 1.0711714 -0.0134398 14 BEND 7 2 1 115.4856247 0.0207081 15 TORSION 7 2 1 3 134.6938560 -0.0189204 16 STRETCH 8 2 1.0805426 -0.0059747 17 BEND 8 2 1 113.5357972 0.0200205 18 TORSION 8 2 1 3 15.2821309 0.0056655 MAXIMUM GRADIENT = 0.0207081 RMS GRADIENT = 0.0100958 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0132807269 PREDICTED ENERGY CHANGE WAS -0.0159721168 RATIO= 0.831 GDIIS STEP HAS LENGTH = 0.120272 RADIUS OF STEP TAKEN= 0.12027 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00145234 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000053 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 1027.88%, TOTAL = 95.54% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7710998323 -0.0063103505 0.0131327249 C 6.0 0.7719495684 0.0011764381 -0.0116485967 H 1.0 -1.1555787726 1.0093391689 0.0422431957 H 1.0 -1.1544373793 -0.4922712934 -0.8780006909 H 1.0 -1.1445084660 -0.5457095394 0.8771414471 H 1.0 1.1123634299 -0.1739200891 -1.0263745061 H 1.0 1.1979159249 -0.7185014928 0.6788859890 H 1.0 1.1341276007 0.9821919406 0.2884333742 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9163511 1.5432665 2 STRETCH 3 1 2.0529554 1.0863772 3 BEND 3 1 2 1.9281052 110.4722885 4 STRETCH 4 1 2.0503524 1.0849998 5 BEND 4 1 2 1.9200974 110.0134765 6 TORSION 4 1 2 3 2.0881975 119.6449043 7 STRETCH 5 1 2.0500668 1.0848486 8 BEND 5 1 2 1.9383740 111.0606506 9 TORSION 5 1 2 3 -2.1079719 -120.7778942 10 STRETCH 6 2 2.0494679 1.0845317 11 BEND 6 2 1 1.9050643 109.1521424 12 TORSION 6 2 1 3 -1.7667949 -101.2298910 13 STRETCH 7 2 2.0494789 1.0845375 14 BEND 7 2 1 1.9597977 112.2881365 15 TORSION 7 2 1 3 2.3508513 134.6938560 16 STRETCH 8 2 2.0559087 1.0879400 17 BEND 8 2 1 1.9100687 109.4388773 18 TORSION 8 2 1 3 0.2801988 16.0542096 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5432665 H 1 1.0863772 2 110.4722885 H 1 1.0849998 2 110.0134765 3 119.6449043 0 H 1 1.0848486 2 111.0606506 3 -120.7778942 0 H 2 1.0845317 1 109.1521424 3 -101.2298910 0 H 2 1.0845375 1 112.2881365 3 134.6938560 0 H 2 1.0879400 1 109.4388773 3 16.0542096 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5432665 * 1.0863772 * 1.0849998 * 2 C 1.5432665 * 0.0000000 2.1759278 * 2.1691066 * 3 H 1.0863772 * 2.1759278 * 0.0000000 1.7611599 * 4 H 1.0849998 * 2.1691066 * 1.7611599 * 0.0000000 5 H 1.0848486 * 2.1821648 * 1.7650366 * 1.7559835 * 6 H 2.1578003 * 1.0845317 * 2.7722929 * 2.2938501 * 7 H 2.1971497 * 1.0845375 * 2.9882578 * 2.8299545 * 8 H 2.1639822 * 1.0879400 * 2.3030636 * 2.9617799 * H H H H 1 C 1.0848486 * 2.1578003 * 2.1971497 * 2.1639822 * 2 C 2.1821648 * 1.0845317 * 1.0845375 * 1.0879400 * 3 H 1.7650366 * 2.7722929 * 2.9882578 * 2.3030636 * 4 H 1.7559835 * 2.2938501 * 2.8299545 * 2.9617799 * 5 H 0.0000000 2.9757472 * 2.3571411 * 2.8059299 * 6 H 2.9757472 * 0.0000000 1.7921500 * 1.7509393 * 7 H 2.3571411 * 1.7921500 * 0.0000000 1.7461043 * 8 H 2.8059299 * 1.7509393 * 1.7461043 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08172124E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.301074475 -78.301074475 0.012471047 0.006790510 0.000000000 1.000000000 2 1 0 -78.301518062 -0.000443587 0.006594647 0.002233161 0.000000000 1.000000000 3 2 0 -78.301571443 -0.000053381 0.000275762 0.000137783 0.000000000 1.000000000 4 3 0 -78.301571602 -0.000000159 0.000050864 0.000020287 0.000000000 1.000000000 5 4 0 -78.301571609 -0.000000007 0.000003986 0.000003075 0.000000000 1.000000000 6 5 0 -78.301571609 0.000000000 0.000001388 0.000000473 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3015716093 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 250.85%, TOTAL = 95.52% NSERCH= 6 ENERGY= -78.3015716 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0006826 0.0028614 -0.0004002 2 C 6.0 0.0026184 -0.0147020 -0.0010814 3 H 1.0 0.0016603 0.0019794 0.0003695 4 H 1.0 0.0027213 0.0001826 -0.0008594 5 H 1.0 0.0017246 -0.0017246 -0.0009294 6 H 1.0 -0.0061284 0.0042610 -0.0025432 7 H 1.0 -0.0002841 0.0048924 0.0052201 8 H 1.0 -0.0016295 0.0022497 0.0002242 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5432665 -0.0054680 2 STRETCH 3 1 1.0863772 0.0012729 3 BEND 3 1 2 110.4722885 -0.0046214 4 STRETCH 4 1 1.0849998 -0.0003373 5 BEND 4 1 2 110.0134765 -0.0057174 6 TORSION 4 1 2 3 119.6449043 -0.0010333 7 STRETCH 5 1 1.0848486 -0.0004763 8 BEND 5 1 2 111.0606506 -0.0034265 9 TORSION 5 1 2 3 -120.7778942 -0.0037253 10 STRETCH 6 2 1.0845317 -0.0002320 11 BEND 6 2 1 109.1521424 -0.0129953 12 TORSION 6 2 1 3 -101.2298910 0.0090645 13 STRETCH 7 2 1.0845375 -0.0000344 14 BEND 7 2 1 112.2881365 -0.0007333 15 TORSION 7 2 1 3 134.6938560 -0.0135608 16 STRETCH 8 2 1.0879400 0.0015480 17 BEND 8 2 1 109.4388773 -0.0046593 18 TORSION 8 2 1 3 16.0542096 -0.0009385 MAXIMUM GRADIENT = 0.0129953 RMS GRADIENT = 0.0046501 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0021449010 PREDICTED ENERGY CHANGE WAS -0.0022967444 RATIO= 0.934 GDIIS STEP HAS LENGTH = 0.059223 RADIUS OF STEP TAKEN= 0.05922 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00038857 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7724980183 -0.0071080585 0.0125508779 C 6.0 0.7731257998 0.0036122445 -0.0122434043 H 1.0 -1.1684818804 1.0023986257 0.0519252263 H 1.0 -1.1822486162 -0.4879188111 -0.8707990251 H 1.0 -1.1543260056 -0.5436814042 0.8753773136 H 1.0 1.1509556234 -0.1842472805 -1.0164999678 H 1.0 1.2009046189 -0.7257133672 0.6743062885 H 1.0 1.1457213731 0.9807863744 0.2820291991 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9212517 1.5458598 2 STRETCH 3 1 2.0505551 1.0851070 3 BEND 3 1 2 1.9379933 111.0388364 4 STRETCH 4 1 2.0522300 1.0859934 5 BEND 4 1 2 1.9468699 111.5474298 6 TORSION 4 1 2 3 2.0964111 120.1155089 7 STRETCH 5 1 2.0511783 1.0854368 8 BEND 5 1 2 1.9475435 111.5860241 9 TORSION 5 1 2 3 -2.0954839 -120.0623847 10 STRETCH 6 2 2.0584816 1.0893015 11 BEND 6 2 1 1.9394856 111.1243411 12 TORSION 6 2 1 3 -1.7920878 -102.6790664 13 STRETCH 7 2 2.0582068 1.0891561 14 BEND 7 2 1 1.9583749 112.2066172 15 TORSION 7 2 1 3 2.3508513 134.6938560 16 STRETCH 8 2 2.0530229 1.0864130 17 BEND 8 2 1 1.9228222 110.1695969 18 TORSION 8 2 1 3 0.2662048 15.2524110 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5458598 H 1 1.0851070 2 111.0388364 H 1 1.0859934 2 111.5474298 3 120.1155089 0 H 1 1.0854368 2 111.5860241 3 -120.0623847 0 H 2 1.0893015 1 111.1243411 3 -102.6790664 0 H 2 1.0891561 1 112.2066172 3 134.6938560 0 H 2 1.0864130 1 110.1695969 3 15.2524110 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5458598 * 1.0851070 * 1.0859934 * 2 C 1.5458598 * 0.0000000 2.1843837 * 2.1913945 * 3 H 1.0851070 * 2.1843837 * 0.0000000 1.7528992 * 4 H 1.0859934 * 2.1913945 * 1.7528992 * 0.0000000 5 H 1.0854368 * 2.1914542 * 1.7517526 * 1.7472896 * 6 H 2.1886064 * 1.0893015 * 2.8159281 * 2.3573899 * 7 H 2.2019609 * 1.0891561 * 2.9979529 * 2.8501432 * 8 H 2.1744240 * 1.0864130 * 2.3257153 * 2.9842172 * H H H H 1 C 1.0854368 * 2.1886064 * 2.2019609 * 2.1744240 * 2 C 2.1914542 * 1.0893015 * 1.0891561 * 1.0864130 * 3 H 1.7517526 * 2.8159281 * 2.9979529 * 2.3257153 * 4 H 1.7472896 * 2.3573899 * 2.8501432 * 2.9842172 * 5 H 0.0000000 3.0037836 2.3707966 * 2.8224603 * 6 H 3.0037836 0.0000000 1.7760930 * 1.7445655 * 7 H 2.3707966 * 1.7760930 * 0.0000000 1.7518755 * 8 H 2.8224603 * 1.7445655 * 1.7518755 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07656644E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302006700 -78.302006700 0.005362810 0.002539740 0.000000000 1.000000000 2 1 0 -78.302075028 -0.000068328 0.002426782 0.000858653 0.000000000 1.000000000 3 2 0 -78.302081823 -0.000006796 0.000137322 0.000074245 0.000000000 1.000000000 4 3 0 -78.302081869 -0.000000045 0.000035052 0.000020387 0.000000000 1.000000000 5 4 0 -78.302081871 -0.000000003 0.000002554 0.000001945 0.000000000 1.000000000 6 5 0 -78.302081871 0.000000000 0.000000526 0.000000236 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3020818715 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 292.72%, TOTAL = 95.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% NSERCH= 7 ENERGY= -78.3020819 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0025363 0.0028814 -0.0001360 2 C 6.0 -0.0030185 -0.0055844 0.0013010 3 H 1.0 -0.0002764 -0.0005199 0.0009320 4 H 1.0 -0.0013741 0.0002988 0.0001976 5 H 1.0 -0.0012736 -0.0007735 -0.0014626 6 H 1.0 0.0010223 0.0024742 -0.0037639 7 H 1.0 0.0025348 0.0005091 0.0047101 8 H 1.0 -0.0001508 0.0007142 -0.0017781 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5458598 0.0003672 2 STRETCH 3 1 1.0851070 -0.0003490 3 BEND 3 1 2 111.0388364 0.0009232 4 STRETCH 4 1 1.0859934 0.0002254 5 BEND 4 1 2 111.5474298 0.0028511 6 TORSION 4 1 2 3 120.1155089 -0.0003599 7 STRETCH 5 1 1.0854368 -0.0003322 8 BEND 5 1 2 111.5860241 0.0030387 9 TORSION 5 1 2 3 -120.0623847 -0.0027338 10 STRETCH 6 2 1.0893015 0.0033979 11 BEND 6 2 1 111.1243411 -0.0002756 12 TORSION 6 2 1 3 -102.6790664 0.0060017 13 STRETCH 7 2 1.0891561 0.0036236 14 BEND 7 2 1 112.2066172 0.0024295 15 TORSION 7 2 1 3 134.6938560 -0.0072172 16 STRETCH 8 2 1.0864130 0.0001091 17 BEND 8 2 1 110.1695969 -0.0003388 18 TORSION 8 2 1 3 15.2524110 -0.0036845 MAXIMUM GRADIENT = 0.0060017 RMS GRADIENT = 0.0024337 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0005102622 PREDICTED ENERGY CHANGE WAS -0.0005224491 RATIO= 0.977 GDIIS STEP HAS LENGTH = 0.028129 RADIUS OF STEP TAKEN= 0.02813 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00007017 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000044 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7731986649 -0.0078803606 0.0119960689 C 6.0 0.7724710506 0.0051408509 -0.0131055620 H 1.0 -1.1690167109 1.0015182746 0.0558230004 H 1.0 -1.1771675472 -0.4889468990 -0.8735119260 H 1.0 -1.1432262891 -0.5390030697 0.8838512850 H 1.0 1.1562248232 -0.1894092629 -1.0119152355 H 1.0 1.1897358888 -0.7278324727 0.6714982042 H 1.0 1.1521134142 0.9762923811 0.2874652854 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9213812 1.5459284 2 STRETCH 3 1 2.0505734 1.0851167 3 BEND 3 1 2 1.9364177 110.9485591 4 STRETCH 4 1 2.0516720 1.0856981 5 BEND 4 1 2 1.9417547 111.2543475 6 TORSION 4 1 2 3 2.0994593 120.2901575 7 STRETCH 5 1 2.0520227 1.0858836 8 BEND 5 1 2 1.9367729 110.9689155 9 TORSION 5 1 2 3 -2.0814362 -119.2575084 10 STRETCH 6 2 2.0551477 1.0875373 11 BEND 6 2 1 1.9457309 111.4821671 12 TORSION 6 2 1 3 -1.8045403 -103.3925445 13 STRETCH 7 2 2.0528047 1.0862975 14 BEND 7 2 1 1.9477997 111.6007040 15 TORSION 7 2 1 3 2.3508513 134.6938561 16 STRETCH 8 2 2.0506850 1.0851758 17 BEND 8 2 1 1.9313860 110.6602689 18 TORSION 8 2 1 3 0.2699323 15.4659838 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5459284 H 1 1.0851167 2 110.9485591 H 1 1.0856981 2 111.2543475 3 120.2901575 0 H 1 1.0858836 2 110.9689155 3 -119.2575084 0 H 2 1.0875373 1 111.4821671 3 -103.3925445 0 H 2 1.0862975 1 111.6007040 3 134.6938561 0 H 2 1.0851758 1 110.6602689 3 15.4659838 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5459284 * 1.0851167 * 1.0856981 * 2 C 1.5459284 * 0.0000000 2.1833217 * 2.1875814 * 3 H 1.0851167 * 2.1833217 * 0.0000000 1.7564784 * 4 H 1.0856981 * 2.1875814 * 1.7564784 * 0.0000000 5 H 1.0858836 * 2.1841521 * 1.7491432 * 1.7584036 * 6 H 2.1918080 * 1.0875373 * 2.8222547 * 2.3566074 * 7 H 2.1923472 * 1.0862975 * 2.9888834 * 2.8366097 * 8 H 2.1797490 * 1.0851758 * 2.3327965 * 2.9866945 * H H H H 1 C 1.0858836 * 2.1918080 * 2.1923472 * 2.1797490 * 2 C 2.1841521 * 1.0875373 * 1.0862975 * 1.0851758 * 3 H 1.7491432 * 2.8222547 * 2.9888834 * 2.3327965 * 4 H 1.7584036 * 2.3566074 * 2.8366097 * 2.9866945 * 5 H 0.0000000 3.0006036 2.3502049 * 2.8143171 * 6 H 3.0006036 0.0000000 1.7677396 * 1.7456423 * 7 H 2.3502049 * 1.7677396 * 0.0000000 1.7472659 * 8 H 2.8143171 * 1.7456423 * 1.7472659 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07798296E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 307.56%, TOTAL = 95.57% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302205584 -78.302205584 0.002705874 0.001377639 0.000000000 1.000000000 2 1 0 -78.302226324 -0.000020740 0.001348101 0.000479108 0.000000000 1.000000000 3 2 0 -78.302228565 -0.000002241 0.000083026 0.000036424 0.000000000 1.000000000 4 3 0 -78.302228577 -0.000000013 0.000020748 0.000006869 0.000000000 1.000000000 5 4 0 -78.302228578 -0.000000001 0.000001592 0.000000678 0.000000000 1.000000000 6 5 0 -78.302228578 0.000000000 0.000000233 0.000000098 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3022285780 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% NSERCH= 8 ENERGY= -78.3022286 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000664 0.0006199 -0.0014695 2 C 6.0 -0.0023246 -0.0040664 0.0005363 3 H 1.0 0.0000718 -0.0005153 0.0018562 4 H 1.0 0.0000698 0.0007981 -0.0008022 5 H 1.0 -0.0000365 0.0001802 0.0003882 6 H 1.0 0.0011922 0.0016684 -0.0019237 7 H 1.0 0.0009013 0.0018963 0.0028693 8 H 1.0 0.0001925 -0.0005810 -0.0014546 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5459284 -0.0000482 2 STRETCH 3 1 1.0851167 -0.0004306 3 BEND 3 1 2 110.9485591 0.0002561 4 STRETCH 4 1 1.0856981 0.0002747 5 BEND 4 1 2 111.2543475 -0.0004163 6 TORSION 4 1 2 3 120.2901575 -0.0020671 7 STRETCH 5 1 1.0858836 0.0002360 8 BEND 5 1 2 110.9689155 -0.0000948 9 TORSION 5 1 2 3 -119.2575084 0.0006819 10 STRETCH 6 2 1.0875373 0.0018890 11 BEND 6 2 1 111.4821671 0.0012048 12 TORSION 6 2 1 3 -103.3925445 0.0038216 13 STRETCH 7 2 1.0862975 0.0008749 14 BEND 7 2 1 111.6007040 0.0012108 15 TORSION 7 2 1 3 134.6938561 -0.0064803 16 STRETCH 8 2 1.0851758 -0.0008555 17 BEND 8 2 1 110.6602689 0.0011244 18 TORSION 8 2 1 3 15.4659838 -0.0023169 MAXIMUM GRADIENT = 0.0038216 RMS GRADIENT = 0.0013849 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001467065 PREDICTED ENERGY CHANGE WAS -0.0001192220 RATIO= 1.231 GDIIS STEP HAS LENGTH = 0.023534 RADIUS OF STEP TAKEN= 0.02353 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004039 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000009 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7731326007 -0.0078407887 0.0112549232 C 6.0 0.7731514315 0.0066566573 -0.0137861215 H 1.0 -1.1700325711 1.0016186240 0.0595411055 H 1.0 -1.1798081331 -0.4949368463 -0.8687231962 H 1.0 -1.1398468708 -0.5397450249 0.8835115234 H 1.0 1.1547770488 -0.1972428839 -1.0087028926 H 1.0 1.1804935631 -0.7308106106 0.6694049200 H 1.0 1.1541927472 0.9752160693 0.2951071545 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9225649 1.5465547 2 STRETCH 3 1 2.0517844 1.0857575 3 BEND 3 1 2 1.9363774 110.9462502 4 STRETCH 4 1 2.0501648 1.0849005 5 BEND 4 1 2 1.9453536 111.4605491 6 TORSION 4 1 2 3 2.1113251 120.9700190 7 STRETCH 5 1 2.0512305 1.0854644 8 BEND 5 1 2 1.9341238 110.8171285 9 TORSION 5 1 2 3 -2.0771879 -119.0140991 10 STRETCH 6 2 2.0502201 1.0849297 11 BEND 6 2 1 1.9441889 111.3938168 12 TORSION 6 2 1 3 -1.8190860 -104.2259492 13 STRETCH 7 2 2.0497524 1.0846822 14 BEND 7 2 1 1.9378888 111.0328516 15 TORSION 7 2 1 3 2.3508513 134.6938561 16 STRETCH 8 2 2.0516499 1.0856864 17 BEND 8 2 1 1.9333496 110.7727746 18 TORSION 8 2 1 3 0.2742569 15.7137643 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5465547 H 1 1.0857575 2 110.9462502 H 1 1.0849005 2 111.4605491 3 120.9700190 0 H 1 1.0854644 2 110.8171285 3 -119.0140991 0 H 2 1.0849297 1 111.3938168 3 -104.2259492 0 H 2 1.0846822 1 111.0328516 3 134.6938561 0 H 2 1.0856864 1 110.7727746 3 15.7137643 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5465547 * 1.0857575 * 1.0849005 * 2 C 1.5465547 * 0.0000000 2.1843283 * 2.1901060 * 3 H 1.0857575 * 2.1843283 * 0.0000000 1.7610930 * 4 H 1.0849005 * 2.1901060 * 1.7610930 * 0.0000000 5 H 1.0854644 * 2.1824895 * 1.7480390 * 1.7532630 * 6 H 2.1892973 * 1.0849297 * 2.8254476 * 2.3576480 * 7 H 2.1846057 * 1.0846822 * 2.9829881 * 2.8271007 * 8 H 2.1820990 * 1.0856864 * 2.3362816 * 2.9938956 * H H H H 1 C 1.0854644 * 2.1892973 * 2.1846057 * 2.1820990 * 2 C 2.1824895 * 1.0849297 * 1.0846822 * 1.0856864 * 3 H 1.7480390 * 2.8254476 * 2.9829881 * 2.3362816 * 4 H 1.7532630 * 2.3576480 * 2.8271007 * 2.9938956 * 5 H 0.0000000 2.9938407 * 2.3380178 * 2.8113955 * 6 H 2.9938407 * 0.0000000 1.7610797 * 1.7534483 * 7 H 2.3380178 * 1.7610797 * 0.0000000 1.7468021 * 8 H 2.8113955 * 1.7534483 * 1.7468021 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07881428E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 287.68%, TOTAL = 95.53% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302270363 -78.302270363 0.002316961 0.000819073 0.000000000 1.000000000 2 1 0 -78.302281852 -0.000011489 0.001070165 0.000292893 0.000000000 1.000000000 3 2 0 -78.302283030 -0.000001178 0.000044296 0.000021529 0.000000000 1.000000000 4 3 0 -78.302283036 -0.000000006 0.000014983 0.000005295 0.000000000 1.000000000 5 4 0 -78.302283036 0.000000000 0.000000805 0.000000472 0.000000000 1.000000000 6 5 0 -78.302283036 0.000000000 0.000000196 0.000000076 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3022830362 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 248.10%, TOTAL = 95.57% NSERCH= 9 ENERGY= -78.3022830 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0002875 -0.0002219 -0.0030292 2 C 6.0 0.0005599 -0.0027927 -0.0017680 3 H 1.0 0.0002089 0.0001961 0.0027084 4 H 1.0 -0.0000137 0.0000861 0.0004467 5 H 1.0 -0.0000408 0.0001116 -0.0002883 6 H 1.0 -0.0001328 0.0003016 0.0002730 7 H 1.0 -0.0003866 0.0024329 0.0016761 8 H 1.0 0.0000927 -0.0001137 -0.0000187 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5465547 0.0001289 2 STRETCH 3 1 1.0857575 0.0002264 3 BEND 3 1 2 110.9462502 -0.0005444 4 STRETCH 4 1 1.0849005 -0.0003959 5 BEND 4 1 2 111.4605491 0.0003635 6 TORSION 4 1 2 3 120.9700190 0.0002633 7 STRETCH 5 1 1.0854644 -0.0002726 8 BEND 5 1 2 110.8171285 0.0002897 9 TORSION 5 1 2 3 -119.0140991 -0.0001052 10 STRETCH 6 2 1.0849297 -0.0003538 11 BEND 6 2 1 111.3938168 -0.0000118 12 TORSION 6 2 1 3 -104.2259492 0.0004597 13 STRETCH 7 2 1.0846822 -0.0007436 14 BEND 7 2 1 111.0328516 -0.0002723 15 TORSION 7 2 1 3 134.6938561 -0.0055143 16 STRETCH 8 2 1.0856864 -0.0000742 17 BEND 8 2 1 110.7727746 0.0002596 18 TORSION 8 2 1 3 15.7137643 0.0000368 MAXIMUM GRADIENT = 0.0007436 RMS GRADIENT = 0.0003274 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000544582 PREDICTED ENERGY CHANGE WAS -0.0000573100 RATIO= 0.950 GDIIS STEP HAS LENGTH = 0.005642 RADIUS OF STEP TAKEN= 0.00564 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000233 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7730937870 -0.0076001240 0.0112117610 C 6.0 0.7730927099 0.0067004581 -0.0136409013 H 1.0 -1.1721864417 1.0006145583 0.0602878684 H 1.0 -1.1786922310 -0.4940347850 -0.8702925890 H 1.0 -1.1388549522 -0.5401624800 0.8839330377 H 1.0 1.1540952068 -0.1997095379 -1.0088149296 H 1.0 1.1818911584 -0.7317634215 0.6693019013 H 1.0 1.1537600848 0.9757679118 0.2945081390 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9223714 1.5464523 2 STRETCH 3 1 2.0511846 1.0854401 3 BEND 3 1 2 1.9387986 111.0849760 4 STRETCH 4 1 2.0511832 1.0854394 5 BEND 4 1 2 1.9441077 111.3891642 6 TORSION 4 1 2 3 2.1109538 120.9487417 7 STRETCH 5 1 2.0519383 1.0858390 8 BEND 5 1 2 1.9328983 110.7469161 9 TORSION 5 1 2 3 -2.0766770 -118.9848291 10 STRETCH 6 2 2.0511489 1.0854213 11 BEND 6 2 1 1.9432841 111.3419799 12 TORSION 6 2 1 3 -1.8222405 -104.4066909 13 STRETCH 7 2 2.0517726 1.0857513 14 BEND 7 2 1 1.9391170 111.1032196 15 TORSION 7 2 1 3 2.3508513 134.6938561 16 STRETCH 8 2 2.0518590 1.0857970 17 BEND 8 2 1 1.9328762 110.7456489 18 TORSION 8 2 1 3 0.2724973 15.6129453 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5464523 H 1 1.0854401 2 111.0849760 H 1 1.0854394 2 111.3891642 3 120.9487417 0 H 1 1.0858390 2 110.7469161 3 -118.9848291 0 H 2 1.0854213 1 111.3419799 3 -104.4066909 0 H 2 1.0857513 1 111.1032196 3 134.6938561 0 H 2 1.0857970 1 110.7456489 3 15.6129453 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5464523 * 1.0854401 * 1.0854394 * 2 C 1.5464523 * 0.0000000 2.1857360 * 2.1895325 * 3 H 1.0854401 * 2.1857360 * 0.0000000 1.7606814 * 4 H 1.0854394 * 2.1895325 * 1.7606814 * 0.0000000 5 H 1.0858390 * 2.1817979 * 1.7474256 * 1.7552841 * 6 H 2.1889308 * 1.0854213 * 2.8276041 * 2.3553584 * 7 H 2.1861979 * 1.0857513 * 2.9855842 * 2.8282892 * 8 H 2.1817505 * 1.0857970 * 2.3378417 * 2.9928940 * H H H H 1 C 1.0858390 * 2.1889308 * 2.1861979 * 2.1817505 * 2 C 2.1817979 * 1.0854213 * 1.0857513 * 1.0857970 * 3 H 1.7474256 * 2.8276041 * 2.9855842 * 2.3378417 * 4 H 1.7552841 * 2.3553584 * 2.8282892 * 2.9928940 * 5 H 0.0000000 2.9926616 * 2.3385123 * 2.8109696 * 6 H 2.9926616 * 0.0000000 1.7606618 * 1.7551064 * 7 H 2.3385123 * 1.7606618 * 0.0000000 1.7484064 * 8 H 2.8109696 * 1.7551064 * 1.7484064 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07839816E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302284418 -78.302284418 0.000437236 0.000206803 0.000000000 1.000000000 2 1 0 -78.302285053 -0.000000635 0.000205413 0.000067112 0.000000000 1.000000000 3 2 0 -78.302285122 -0.000000069 0.000017996 0.000005010 0.000000000 1.000000000 4 3 0 -78.302285122 0.000000000 0.000002535 0.000000827 0.000000000 1.000000000 5 4 0 -78.302285122 0.000000000 0.000000496 0.000000183 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3022851224 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 254.30%, TOTAL = 95.55% NSERCH= 10 ENERGY= -78.3022851 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000335 0.0006425 -0.0030287 2 C 6.0 -0.0000163 -0.0021286 -0.0017232 3 H 1.0 -0.0000170 -0.0002236 0.0026990 4 H 1.0 -0.0000269 0.0000416 -0.0001474 5 H 1.0 0.0000500 0.0001239 0.0001756 6 H 1.0 -0.0000488 -0.0001357 -0.0000669 7 H 1.0 0.0001829 0.0016263 0.0019954 8 H 1.0 -0.0000904 0.0000536 0.0000962 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5464523 0.0000172 2 STRETCH 3 1 1.0854401 -0.0000794 3 BEND 3 1 2 111.0849760 0.0002002 4 STRETCH 4 1 1.0854394 0.0001111 5 BEND 4 1 2 111.3891642 -0.0000360 6 TORSION 4 1 2 3 120.9487417 -0.0002051 7 STRETCH 5 1 1.0858390 0.0000635 8 BEND 5 1 2 110.7469161 -0.0001554 9 TORSION 5 1 2 3 -118.9848291 0.0003785 10 STRETCH 6 2 1.0854213 0.0000700 11 BEND 6 2 1 111.3419799 -0.0001639 12 TORSION 6 2 1 3 -104.4066909 -0.0002259 13 STRETCH 7 2 1.0857513 0.0002178 14 BEND 7 2 1 111.1032196 0.0001922 15 TORSION 7 2 1 3 134.6938561 -0.0049190 16 STRETCH 8 2 1.0857970 0.0000435 17 BEND 8 2 1 110.7456489 -0.0002343 18 TORSION 8 2 1 3 15.6129453 0.0001405 MAXIMUM GRADIENT = 0.0003785 RMS GRADIENT = 0.0001696 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000020862 PREDICTED ENERGY CHANGE WAS -0.0000033618 RATIO= 0.621 GDIIS STEP HAS LENGTH = 0.001742 RADIUS OF STEP TAKEN= 0.00174 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000027 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% NSERCH= 11 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7730979381 -0.0075843196 0.0112818864 C 6.0 0.7730311864 0.0067038450 -0.0136551364 H 1.0 -1.1716758948 1.0009030826 0.0601666037 H 1.0 -1.1785458036 -0.4944347665 -0.8699709050 H 1.0 -1.1391810039 -0.5408179110 0.8834120763 H 1.0 1.1544144066 -0.1992406908 -1.0087160427 H 1.0 1.1814710917 -0.7315646460 0.6693787077 H 1.0 1.1543120048 0.9756386700 0.2939875118 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9222653 1.5463962 2 STRETCH 3 1 2.0512896 1.0854957 3 BEND 3 1 2 1.9382753 111.0549923 4 STRETCH 4 1 2.0510431 1.0853653 5 BEND 4 1 2 1.9439411 111.3796228 6 TORSION 4 1 2 3 2.1112159 120.9637613 7 STRETCH 5 1 2.0518684 1.0858020 8 BEND 5 1 2 1.9332680 110.7680975 9 TORSION 5 1 2 3 -2.0777710 -119.0475113 10 STRETCH 6 2 2.0510385 1.0853629 11 BEND 6 2 1 1.9437397 111.3680839 12 TORSION 6 2 1 3 -1.8216067 -104.3703768 13 STRETCH 7 2 2.0513747 1.0855408 14 BEND 7 2 1 1.9388063 111.0854200 15 TORSION 7 2 1 3 2.3508513 134.6938561 16 STRETCH 8 2 2.0517707 1.0857503 17 BEND 8 2 1 1.9334791 110.7801916 18 TORSION 8 2 1 3 0.2723062 15.6019969 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5463962 H 1 1.0854957 2 111.0549923 H 1 1.0853653 2 111.3796228 3 120.9637613 0 H 1 1.0858020 2 110.7680975 3 -119.0475113 0 H 2 1.0853629 1 111.3680839 3 -104.3703768 0 H 2 1.0855408 1 111.0854200 3 134.6938561 0 H 2 1.0857503 1 110.7801916 3 15.6019969 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5463962 * 1.0854957 * 1.0853653 * 2 C 1.5463962 * 0.0000000 2.1853529 * 2.1893080 * 3 H 1.0854957 * 2.1853529 * 0.0000000 1.7610333 * 4 H 1.0853653 * 2.1893080 * 1.7610333 * 0.0000000 5 H 1.0858020 * 2.1819865 * 1.7480540 * 1.7544380 * 6 H 2.1891623 * 1.0853629 * 2.8272869 * 2.3556513 * 7 H 2.1857674 * 1.0855408 * 2.9849430 * 2.8276329 * 8 H 2.1820997 * 1.0857503 * 2.3378473 * 2.9930153 * H H H H 1 C 1.0858020 * 2.1891623 * 2.1857674 * 2.1820997 * 2 C 2.1819865 * 1.0853629 * 1.0855408 * 1.0857503 * 3 H 1.7480540 * 2.8272869 * 2.9849430 * 2.3378473 * 4 H 1.7544380 * 2.3556513 * 2.8276329 * 2.9930153 * 5 H 0.0000000 2.9928922 * 2.3382944 * 2.8119694 * 6 H 2.9928922 * 0.0000000 1.7607109 * 1.7542457 * 7 H 2.3382944 * 1.7607109 * 0.0000000 1.7481989 * 8 H 2.8119694 * 1.7542457 * 1.7481989 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07848561E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302285681 -78.302285681 0.000076534 0.000053634 0.000000000 1.000000000 2 1 0 -78.302285708 -0.000000027 0.000029194 0.000015596 0.000000000 1.000000000 3 2 0 -78.302285710 -0.000000002 0.000002746 0.000001215 0.000000000 1.000000000 4 3 0 -78.302285710 0.000000000 0.000000514 0.000000206 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3022857101 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 893.17%, TOTAL = 95.59% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% NSERCH= 11 ENERGY= -78.3022857 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000776 0.0006310 -0.0029246 2 C 6.0 -0.0000715 -0.0022422 -0.0016603 3 H 1.0 0.0000837 -0.0001057 0.0026668 4 H 1.0 -0.0000075 -0.0000483 -0.0000057 5 H 1.0 0.0000030 -0.0000031 0.0000399 6 H 1.0 0.0000105 0.0000130 -0.0000105 7 H 1.0 0.0000526 0.0017591 0.0019201 8 H 1.0 0.0000068 -0.0000039 -0.0000257 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5463962 -0.0000095 2 STRETCH 3 1 1.0854957 -0.0000088 3 BEND 3 1 2 111.0549923 -0.0000802 4 STRETCH 4 1 1.0853653 0.0000290 5 BEND 4 1 2 111.3796228 -0.0000061 6 TORSION 4 1 2 3 120.9637613 0.0000756 7 STRETCH 5 1 1.0858020 0.0000326 8 BEND 5 1 2 110.7680975 -0.0000304 9 TORSION 5 1 2 3 -119.0475113 0.0000349 10 STRETCH 6 2 1.0853629 0.0000109 11 BEND 6 2 1 111.3680839 0.0000151 12 TORSION 6 2 1 3 -104.3703768 0.0000282 13 STRETCH 7 2 1.0855408 0.0000316 14 BEND 7 2 1 111.0854200 0.0000582 15 TORSION 7 2 1 3 134.6938561 -0.0049846 16 STRETCH 8 2 1.0857503 -0.0000084 17 BEND 8 2 1 110.7801916 0.0000223 18 TORSION 8 2 1 3 15.6019969 -0.0000443 MAXIMUM GRADIENT = 0.0000802 RMS GRADIENT = 0.0000369 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000005877 PREDICTED ENERGY CHANGE WAS -0.0000005977 RATIO= 0.983 GDIIS STEP HAS LENGTH = 0.000565 RADIUS OF STEP TAKEN= 0.00056 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% NSERCH= 12 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7730755931 -0.0075853005 0.0113082754 C 6.0 0.7730561929 0.0066992292 -0.0136794679 H 1.0 -1.1719185911 1.0008178043 0.0600806976 H 1.0 -1.1785434199 -0.4943095000 -0.8699496312 H 1.0 -1.1392412722 -0.5408170627 0.8833457397 H 1.0 1.1543825180 -0.1992476155 -1.0087491027 H 1.0 1.1812487144 -0.7315231866 0.6694714542 H 1.0 1.1543030462 0.9756299381 0.2940342953 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9222719 1.5463997 2 STRETCH 3 1 2.0513160 1.0855097 3 BEND 3 1 2 1.9385346 111.0698524 4 STRETCH 4 1 2.0509581 1.0853203 5 BEND 4 1 2 1.9439460 111.3798998 6 TORSION 4 1 2 3 2.1109740 120.9499006 7 STRETCH 5 1 2.0517786 1.0857545 8 BEND 5 1 2 1.9333912 110.7751555 9 TORSION 5 1 2 3 -2.0779486 -119.0576855 10 STRETCH 6 2 2.0510167 1.0853513 11 BEND 6 2 1 1.9437203 111.3669694 12 TORSION 6 2 1 3 -1.8214841 -104.3633492 13 STRETCH 7 2 2.0512789 1.0854901 14 BEND 7 2 1 1.9385581 111.0711989 15 TORSION 7 2 1 3 2.3508513 134.6938561 16 STRETCH 8 2 2.0517793 1.0857549 17 BEND 8 2 1 1.9334305 110.7774072 18 TORSION 8 2 1 3 0.2725092 15.6136254 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5463997 H 1 1.0855097 2 111.0698524 H 1 1.0853203 2 111.3798998 3 120.9499006 0 H 1 1.0857545 2 110.7751555 3 -119.0576855 0 H 2 1.0853513 1 111.3669694 3 -104.3633492 0 H 2 1.0854901 1 111.0711989 3 134.6938561 0 H 2 1.0857549 1 110.7774072 3 15.6136254 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5463997 * 1.0855097 * 1.0853203 * 2 C 1.5463997 * 0.0000000 2.1855524 * 2.1892806 * 3 H 1.0855097 * 2.1855524 * 0.0000000 1.7607970 * 4 H 1.0853203 * 2.1892806 * 1.7607970 * 0.0000000 5 H 1.0857545 * 2.1820426 * 1.7479906 * 1.7543524 * 6 H 2.1891428 * 1.0853513 * 2.8274071 * 2.3556040 * 7 H 2.1855545 * 1.0854901 * 2.9849219 * 2.8274912 * 8 H 2.1820712 * 1.0857549 * 2.3380923 * 2.9929506 * H H H H 1 C 1.0857545 * 2.1891428 * 2.1855545 * 2.1820712 * 2 C 2.1820426 * 1.0853513 * 1.0854901 * 1.0857549 * 3 H 1.7479906 * 2.8274071 * 2.9849219 * 2.3380923 * 4 H 1.7543524 * 2.3556040 * 2.8274912 * 2.9929506 * 5 H 0.0000000 2.9928920 * 2.3381157 * 2.8119824 * 6 H 2.9928920 * 0.0000000 1.7608133 * 1.7543038 * 7 H 2.3381157 * 1.7608133 * 0.0000000 1.7481564 * 8 H 2.8119824 * 1.7543038 * 1.7481564 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07851035E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302285747 -78.302285747 0.000039571 0.000017652 0.000000000 1.000000000 2 1 0 -78.302285751 -0.000000005 0.000017063 0.000005851 0.000000000 1.000000000 3 2 0 -78.302285752 0.000000000 0.000000800 0.000000641 0.000000000 1.000000000 4 3 0 -78.302285752 0.000000000 0.000000328 0.000000151 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3022857517 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 459.30%, TOTAL = 95.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.58% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% NSERCH= 12 ENERGY= -78.3022858 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000385 0.0005717 -0.0028726 2 C 6.0 0.0000045 -0.0022946 -0.0016881 3 H 1.0 0.0000395 -0.0001120 0.0026446 4 H 1.0 -0.0000051 -0.0000035 0.0000252 5 H 1.0 0.0000003 0.0000220 0.0000030 6 H 1.0 -0.0000048 0.0000229 -0.0000135 7 H 1.0 0.0000046 0.0017940 0.0019152 8 H 1.0 -0.0000005 -0.0000005 -0.0000137 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5463997 -0.0000038 2 STRETCH 3 1 1.0855097 0.0000003 3 BEND 3 1 2 111.0698524 0.0000092 4 STRETCH 4 1 1.0853203 -0.0000170 5 BEND 4 1 2 111.3798998 0.0000259 6 TORSION 4 1 2 3 120.9499006 0.0000286 7 STRETCH 5 1 1.0857545 -0.0000085 8 BEND 5 1 2 110.7751555 0.0000056 9 TORSION 5 1 2 3 -119.0576855 0.0000390 10 STRETCH 6 2 1.0853513 0.0000064 11 BEND 6 2 1 111.3669694 -0.0000147 12 TORSION 6 2 1 3 -104.3633492 0.0000482 13 STRETCH 7 2 1.0854901 -0.0000129 14 BEND 7 2 1 111.0711989 -0.0000112 15 TORSION 7 2 1 3 134.6938561 -0.0050230 16 STRETCH 8 2 1.0857549 -0.0000045 17 BEND 8 2 1 110.7774072 0.0000029 18 TORSION 8 2 1 3 15.6136254 -0.0000248 MAXIMUM GRADIENT = 0.0000482 RMS GRADIENT = 0.0000197 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7730755931 -0.0075853005 0.0113082754 C 6.0 0.7730561929 0.0066992292 -0.0136794679 H 1.0 -1.1719185911 1.0008178043 0.0600806976 H 1.0 -1.1785434199 -0.4943095000 -0.8699496312 H 1.0 -1.1392412722 -0.5408170627 0.8833457397 H 1.0 1.1543825180 -0.1992476155 -1.0087491027 H 1.0 1.1812487144 -0.7315231866 0.6694714542 H 1.0 1.1543030462 0.9756299381 0.2940342953 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9222719 1.5463997 2 STRETCH 3 1 2.0513160 1.0855097 3 BEND 3 1 2 1.9385346 111.0698524 4 STRETCH 4 1 2.0509581 1.0853203 5 BEND 4 1 2 1.9439460 111.3798998 6 TORSION 4 1 2 3 2.1109740 120.9499006 7 STRETCH 5 1 2.0517786 1.0857545 8 BEND 5 1 2 1.9333912 110.7751555 9 TORSION 5 1 2 3 -2.0779486 -119.0576855 10 STRETCH 6 2 2.0510167 1.0853513 11 BEND 6 2 1 1.9437203 111.3669694 12 TORSION 6 2 1 3 -1.8214841 -104.3633492 13 STRETCH 7 2 2.0512789 1.0854901 14 BEND 7 2 1 1.9385581 111.0711989 15 TORSION 7 2 1 3 2.3508513 134.6938561 16 STRETCH 8 2 2.0517793 1.0857549 17 BEND 8 2 1 1.9334305 110.7774072 18 TORSION 8 2 1 3 0.2725092 15.6136254 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5463997 H 1 1.0855097 2 111.0698524 H 1 1.0853203 2 111.3798998 3 120.9499006 0 H 1 1.0857545 2 110.7751555 3 -119.0576855 0 H 2 1.0853513 1 111.3669694 3 -104.3633492 0 H 2 1.0854901 1 111.0711989 3 134.6938561 0 H 2 1.0857549 1 110.7774072 3 15.6136254 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5463997 * 1.0855097 * 1.0853203 * 2 C 1.5463997 * 0.0000000 2.1855524 * 2.1892806 * 3 H 1.0855097 * 2.1855524 * 0.0000000 1.7607970 * 4 H 1.0853203 * 2.1892806 * 1.7607970 * 0.0000000 5 H 1.0857545 * 2.1820426 * 1.7479906 * 1.7543524 * 6 H 2.1891428 * 1.0853513 * 2.8274071 * 2.3556040 * 7 H 2.1855545 * 1.0854901 * 2.9849219 * 2.8274912 * 8 H 2.1820712 * 1.0857549 * 2.3380923 * 2.9929506 * H H H H 1 C 1.0857545 * 2.1891428 * 2.1855545 * 2.1820712 * 2 C 2.1820426 * 1.0853513 * 1.0854901 * 1.0857549 * 3 H 1.7479906 * 2.8274071 * 2.9849219 * 2.3380923 * 4 H 1.7543524 * 2.3556040 * 2.8274912 * 2.9929506 * 5 H 0.0000000 2.9928920 * 2.3381157 * 2.8119824 * 6 H 2.9928920 * 0.0000000 1.7608133 * 1.7543038 * 7 H 2.3381157 * 1.7608133 * 0.0000000 1.7481564 * 8 H 2.8119824 * 1.7543038 * 1.7481564 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1653536945 ELECTRONIC ENERGY = -120.4676394462 TOTAL ENERGY = -78.3022857517 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0344 -11.0341 -0.9782 -0.8135 -0.5715 A A A A A 1 C 1 S -0.695216 0.707566 -0.165318 0.145601 0.000706 2 C 1 S -0.030461 0.023012 0.455068 -0.436865 -0.002627 3 C 1 X -0.002558 -0.003333 0.055589 0.147986 0.006268 4 C 1 Y -0.000022 -0.000033 0.000572 0.001571 0.142218 5 C 1 Z -0.000013 0.000107 0.000233 -0.003755 0.372995 6 C 2 S 0.706847 0.695947 -0.165318 -0.145602 0.000696 7 C 2 S 0.030838 0.022504 0.455069 0.436870 -0.002598 8 C 2 X -0.002501 0.003376 -0.055570 0.147994 0.003329 9 C 2 Y 0.000014 0.000066 0.000175 0.002403 0.133687 10 C 2 Z 0.000081 -0.000017 0.001781 -0.001513 0.376096 11 H 3 S 0.005007 -0.004937 0.112565 -0.168725 0.122034 12 H 4 S 0.004999 -0.004935 0.112276 -0.168985 -0.311909 13 H 5 S 0.005011 -0.004943 0.112701 -0.168750 0.189805 14 H 6 S -0.005079 -0.004852 0.112275 0.168970 -0.311916 15 H 7 S -0.005088 -0.004853 0.112567 0.168729 0.122447 16 H 8 S -0.005092 -0.004859 0.112700 0.168749 0.189367 6 7 8 9 10 -0.5700 -0.4711 -0.4600 -0.4577 0.6350 A A A A A 1 C 1 S 0.000252 0.022530 -0.000305 0.000615 0.003304 2 C 1 S -0.000855 -0.095765 0.001032 -0.002576 -0.019305 3 C 1 X 0.006348 -0.539767 -0.006049 -0.002607 -0.005055 4 C 1 Y -0.375789 0.001229 -0.140942 -0.382101 -0.654559 5 C 1 Z 0.135885 0.008126 -0.383935 0.148920 0.290278 6 C 2 S -0.000257 0.022520 0.000241 0.000617 -0.003309 7 C 2 S 0.000871 -0.095726 -0.000764 -0.002580 0.019346 8 C 2 X 0.006407 0.539818 0.002525 0.002779 -0.006151 9 C 2 Y -0.374322 0.000183 0.142410 0.387029 -0.686747 10 C 2 Z 0.140232 -0.004313 0.383540 -0.135116 0.201891 11 H 3 S -0.292292 0.149239 -0.144226 -0.356951 0.645425 12 H 4 S 0.045271 0.143751 0.383855 0.052848 -0.061984 13 H 5 S 0.247081 0.137662 -0.241330 0.311642 -0.575483 14 H 6 S -0.044809 0.142872 -0.384260 0.052841 0.059003 15 H 7 S 0.292214 0.149583 0.143894 -0.356837 -0.644012 16 H 8 S -0.247479 0.138216 0.241048 0.311548 0.577010 11 12 13 14 15 0.6387 0.6802 0.7362 0.7879 0.8070 A A A A A 1 C 1 S -0.001616 0.105007 0.149296 0.172905 0.001200 2 C 1 S 0.010403 -0.604296 -0.967603 -1.105862 -0.007776 3 C 1 X -0.015439 -0.967103 0.444558 0.254966 -0.010306 4 C 1 Y -0.277710 0.008183 -0.005156 0.042842 0.789890 5 C 1 Z -0.662204 0.021348 -0.016063 0.072113 -0.320303 6 C 2 S -0.001394 -0.104925 0.149448 -0.172826 0.001272 7 C 2 S 0.009114 0.603772 -0.968537 1.105336 -0.008232 8 C 2 X -0.000355 -0.967627 -0.444390 0.252633 0.009582 9 C 2 Y -0.216485 0.000011 -0.002830 -0.016785 -0.808938 10 C 2 Z -0.685037 -0.000866 -0.005521 -0.088478 0.269672 11 H 3 S 0.279691 -0.054163 0.529201 0.508928 -0.633039 12 H 4 S -0.709451 -0.029065 0.514517 0.620197 0.071715 13 H 5 S 0.415899 -0.030576 0.519557 0.507470 0.574815 14 H 6 S -0.709864 0.028221 0.514722 -0.619997 0.071940 15 H 7 S 0.282524 0.054885 0.529508 -0.508869 -0.633076 16 H 8 S 0.413682 0.031525 0.519852 -0.506887 0.575305 16 0.8113 A 1 C 1 S -0.019678 2 C 1 S 0.126046 3 C 1 X -0.001486 4 C 1 Y 0.334689 5 C 1 Z 0.782845 6 C 2 S 0.019665 7 C 2 S -0.125978 8 C 2 X -0.021880 9 C 2 Y -0.254059 10 C 2 Z -0.811987 11 H 3 S -0.361206 12 H 4 S 0.637611 13 H 5 S -0.451281 14 H 6 S -0.637386 15 H 7 S 0.361088 16 H 8 S 0.451005 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1542977356 TWO ELECTRON ENERGY = 67.6866582894 NUCLEAR REPULSION ENERGY = 42.1653536945 ------------------ TOTAL ENERGY = -78.3022857517 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6866582894 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8309377739 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1653536945 ------------------ TOTAL POTENTIAL ENERGY = -155.9789257899 TOTAL KINETIC ENERGY = 77.6766400383 VIRIAL RATIO (V/T) = 2.0080544899 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.984780 1.018199 0.718936 0.577600 0.556599 2 1.018001 0.984978 0.718938 0.577584 0.556402 3 -0.000456 -0.000538 0.093778 0.140621 0.044874 4 -0.000455 -0.000537 0.093153 0.141048 0.291100 5 -0.000455 -0.000538 0.094131 0.140751 0.107614 6 -0.000472 -0.000521 0.093156 0.141026 0.291120 7 -0.000472 -0.000521 0.093779 0.140623 0.045175 8 -0.000472 -0.000522 0.094129 0.140747 0.107115 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.556805 0.836815 0.462989 0.464150 2 0.557134 0.836829 0.463225 0.463775 3 0.254492 0.058560 0.049163 0.300526 4 0.006048 0.054444 0.349243 0.006707 5 0.182327 0.050170 0.138391 0.228971 6 0.005925 0.053807 0.350015 0.006706 7 0.254353 0.058817 0.048925 0.300331 8 0.182916 0.050558 0.138050 0.228834 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18237 1.01210 3 C 1 X 0.96208 0.99784 4 C 1 Y 1.02022 1.04543 5 C 1 Z 1.02018 1.04538 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18237 1.01210 8 C 2 X 0.96207 0.99783 9 C 2 Y 1.02097 1.04634 10 C 2 Z 1.01943 1.04448 11 H 3 S 0.94102 0.97131 12 H 4 S 0.94075 0.97108 13 H 5 S 0.94136 0.97156 14 H 6 S 0.94076 0.97108 15 H 7 S 0.94101 0.97130 16 H 8 S 0.94136 0.97155 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7224178 2 0.3590759 4.7224036 3 0.3853357 -0.0201376 0.6240047 4 0.3855183 -0.0199756 -0.0219220 0.6227003 5 0.3848942 -0.0202509 -0.0226669 -0.0222476 0.6252274 6 -0.0199823 0.3855035 0.0008900 -0.0057957 0.0015844 7 -0.0201382 0.3853474 0.0016091 0.0008898 -0.0060918 8 -0.0202488 0.3849003 -0.0060923 0.0015840 0.0009142 6 7 8 6 0.6227319 7 -0.0219204 0.6239720 8 -0.0222502 -0.0226586 0.6252064 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176873 -0.176873 6.086066 -0.086066 2 C 6.176866 -0.176866 6.086060 -0.086060 3 H 0.941021 0.058979 0.971307 0.028693 4 H 0.940752 0.059248 0.971077 0.028923 5 H 0.941363 0.058637 0.971557 0.028443 6 H 0.940761 0.059239 0.971083 0.028917 7 H 0.941009 0.058991 0.971299 0.028701 8 H 0.941355 0.058645 0.971551 0.028449 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.546 1.004 1 3 1.086 0.985 1 4 1.085 0.985 1 5 1.086 0.986 2 6 1.085 0.985 2 7 1.085 0.985 2 8 1.086 0.986 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.996 0.996 0.000 5 H 0.997 0.997 0.000 6 H 0.996 0.996 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000092 0.002500 0.006685 0.007138 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3022857517 -3.852808159E-05 5.717441460E-04-2.872569455E-03 4.536154627E-06-2.294644508E-03 -1.688148067E-03 3.947857941E-05-1.119763988E-04 2.644559244E-03-5.123159059E-06 -3.467056607E-06 2.515171543E-05 3.007820717E-07 2.202626935E-05 2.984793268E-06 -4.791884763E-06 2.285532548E-05-1.350049963E-05 4.646196555E-06 1.793964286E-03 1.915248050E-03-5.185863023E-07-5.020634703E-07-1.372578078E-05 9.203285969E-05 2.499700224E-03 6.685377614E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 74.68711 COORD 2= 0.00000 HAS ENERGY VALUE -78.3022857517 C -0.7730755931 -0.0075853005 0.0113082754 C 0.7730561929 0.0066992292 -0.0136794679 H -1.1719185911 1.0008178043 0.0600806976 H -1.1785434199 -0.4943095000 -0.8699496312 H -1.1392412722 -0.5408170627 0.8833457397 H 1.1543825180 -0.1992476155 -1.0087491027 H 1.1812487144 -0.7315231866 0.6694714542 H 1.1543030462 0.9756299381 0.2940342953 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.18356979 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.08888699 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00278887 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00002555 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869451 15 TORSION 7 2 1 3 2.4042797 137.7550800 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7670678550 -0.0011236616 -0.0019961896 C 6.0 0.7618271034 0.0717301205 0.0535966080 H 1.0 -1.2267498636 0.9030028097 0.4596380385 H 1.0 -1.1254378111 -0.0680221018 -1.0550946492 H 1.0 -1.1443585341 -0.8951745793 0.5458385571 H 1.0 1.2215042499 -0.8326097956 -0.4076241882 H 1.0 1.1983249095 -0.9136763302 0.3370830890 H 1.0 1.1391177825 0.9657810382 -0.4942381387 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869451 15 TORSION 7 2 1 3 2.4042797 137.7550800 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869451 3 137.7550800 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 583.94%, TOTAL = 95.60% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05732201E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9100 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -77.857229253 -77.857229253 0.231865341 0.132989826 0.000000000 1.000000000 2 1 0 -77.999086340 -0.141857088 0.233184431 0.045887482 0.000000000 1.000000000 3 2 0 -78.035945497 -0.036859156 0.031061224 0.010670673 0.000000000 1.000000000 4 3 0 -78.037791450 -0.001845953 0.022291219 0.004610476 0.000000000 1.000000000 5 4 0 -78.038306164 -0.000514715 0.004468851 0.001144478 0.000000000 1.000000000 6 5 0 -78.038330437 -0.000024272 0.004414105 0.000563643 0.000000000 1.000000000 7 6 0 -78.038341427 -0.000010990 0.000756847 0.000224671 0.000000000 1.000000000 8 7 0 -78.038341998 -0.000000570 0.000241818 0.000078230 0.000000000 1.000000000 9 8 0 -78.038342088 -0.000000090 0.000040965 0.000015637 0.000000000 1.000000000 10 9 0 -78.038342091 -0.000000003 0.000020868 0.000005148 0.000000000 1.000000000 11 10 0 -78.038342091 0.000000000 0.000002661 0.000000968 0.000000000 1.000000000 12 11 0 -78.038342091 0.000000000 0.000000682 0.000000215 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.0383420910 AFTER 12 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 918.52%, TOTAL = 95.61% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% NSERCH= 0 ENERGY= -78.0383421 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0120598 0.0160623 0.0081399 2 C 6.0 0.0395958 -0.0365515 0.0127451 3 H 1.0 -0.0127322 0.0187472 0.0087378 4 H 1.0 0.0010255 -0.0022408 -0.0207640 5 H 1.0 -0.0052019 -0.0194052 0.0112885 6 H 1.0 0.0159911 0.0051136 0.2528152 7 H 1.0 -0.0286988 -0.0183865 -0.2373091 8 H 1.0 -0.0220394 0.0366610 -0.0356535 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 0.0039453 2 STRETCH 3 1 1.1143870 0.0240816 3 BEND 3 1 2 110.9854990 0.0064871 4 STRETCH 4 1 1.1144150 0.0194263 5 BEND 4 1 2 110.9869450 -0.0160620 6 TORSION 4 1 2 3 119.9932530 0.0025373 7 STRETCH 5 1 1.1143600 0.0228796 8 BEND 5 1 2 110.9948120 -0.0056198 9 TORSION 5 1 2 3 -120.0061940 -0.0013253 10 STRETCH 6 2 1.1143870 -0.1021883 11 BEND 6 2 1 110.9854990 0.1397927 12 TORSION 6 2 1 3 179.9743770 -0.4367826 13 STRETCH 7 2 1.1144150 -0.0553499 14 BEND 7 2 1 110.9869451 -0.0413030 15 TORSION 7 2 1 3 137.7550800 0.4570347 16 STRETCH 8 2 1.1143600 0.0394790 17 BEND 8 2 1 110.9948120 -0.0805124 18 TORSION 8 2 1 3 -59.9938060 -0.0176487 MAXIMUM GRADIENT = 0.4367826 RMS GRADIENT = 0.1144362 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 1.943183 TRIM/QA LAMBDA FOR NON-TS MODES = -1.36647191 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01260982 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00009411 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7664232891 -0.0042843151 -0.0039008053 C 6.0 0.7604094028 0.0717401841 0.0684195615 H 1.0 -1.2247969961 0.9156895492 0.4068518299 H 1.0 -1.1196350586 -0.1184771436 -1.0482453816 H 1.0 -1.1523432357 -0.8648709112 0.5761017434 H 1.0 1.1499831427 -0.7543524882 -0.6241888991 H 1.0 1.2265546890 -0.9024232269 0.4066606806 H 1.0 1.1918437749 0.9212487972 -0.4853937061 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8921010 1.5304339 2 STRETCH 3 1 2.0916939 1.1068767 3 BEND 3 1 2 1.9329799 110.7515916 4 STRETCH 4 1 2.0944903 1.1083565 5 BEND 4 1 2 1.9471958 111.5661019 6 TORSION 4 1 2 3 2.0927077 119.9033200 7 STRETCH 5 1 2.0923514 1.1072247 8 BEND 5 1 2 1.9407616 111.1974490 9 TORSION 5 1 2 3 -2.0936833 -119.9592177 10 STRETCH 6 2 2.1661103 1.1462562 11 BEND 6 2 1 1.8490877 105.9449230 12 TORSION 6 2 1 3 -2.8718325 -164.5438820 13 STRETCH 7 2 2.1385596 1.1316770 14 BEND 7 2 1 1.9630805 112.4762294 15 TORSION 7 2 1 3 2.4042797 137.7550800 16 STRETCH 8 2 2.0825688 1.1020479 17 BEND 8 2 1 1.9878931 113.8978863 18 TORSION 8 2 1 3 -1.0361714 -59.3682483 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5304339 H 1 1.1068767 2 110.7515916 H 1 1.1083565 2 111.5661019 3 119.9033200 0 H 1 1.1072247 2 111.1974490 3 -119.9592177 0 H 2 1.1462562 1 105.9449230 3 -164.5438820 0 H 2 1.1316770 1 112.4762294 3 137.7550800 0 H 2 1.1020479 1 113.8978863 3 -59.3682483 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5304339 * 1.1068767 * 1.1083565 * 2 C 1.5304339 * 0.0000000 2.1835364 * 2.1949238 * 3 H 1.1068767 * 2.1835364 * 0.0000000 1.7882583 * 4 H 1.1083565 * 2.1949238 * 1.7882583 * 0.0000000 5 H 1.1072247 * 2.1894301 * 1.7900532 * 1.7879254 * 6 H 2.1494123 * 1.1462562 * 3.0808548 2.3948545 * 7 H 2.2242247 * 1.1316770 * 3.0519927 2.8698309 * 8 H 2.2188413 * 1.1020479 * 2.5760989 * 2.5962986 * H H H H 1 C 1.1072247 * 2.1494123 * 2.2242247 * 2.2188413 * 2 C 2.1894301 * 1.1462562 * 1.1316770 * 1.1020479 * 3 H 1.7900532 * 3.0808548 3.0519927 2.5760989 * 4 H 1.7879254 * 2.3948545 * 2.8698309 * 2.5962986 * 5 H 0.0000000 2.5987725 * 2.3852203 * 3.1324446 6 H 2.5987725 * 0.0000000 1.0442409 * 1.6818609 * 7 H 2.3852203 * 1.0442409 * 0.0000000 2.0304545 * 8 H 3.1324446 1.6818609 * 2.0304545 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05517564E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9103 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.127413108 -78.127413108 0.103299831 0.026309792 0.000000000 1.000000000 2 1 0 -78.138872280 -0.011459172 0.082039910 0.012354323 0.000000000 1.000000000 3 2 0 -78.141345119 -0.002472839 0.002986793 0.001260284 0.000000000 1.000000000 4 3 0 -78.141359760 -0.000014641 0.001015885 0.000310960 0.000000000 1.000000000 5 4 0 -78.141361050 -0.000001290 0.000114798 0.000034691 0.000000000 1.000000000 6 5 0 -78.141361069 -0.000000019 0.000015288 0.000006820 0.000000000 1.000000000 7 6 0 -78.141361069 -0.000000001 0.000007335 0.000001616 0.000000000 1.000000000 8 7 0 -78.141361069 0.000000000 0.000000596 0.000000307 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1413610694 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 224.72%, TOTAL = 95.57% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% NSERCH= 1 ENERGY= -78.1413611 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0189941 0.0003132 -0.0019567 2 C 6.0 -0.0184588 0.0917182 0.0739322 3 H 1.0 -0.0070963 0.0149850 0.0052956 4 H 1.0 -0.0024835 -0.0036192 -0.0166778 5 H 1.0 -0.0057386 -0.0145471 0.0088715 6 H 1.0 0.0433682 -0.0332396 0.0960668 7 H 1.0 -0.0147894 -0.0629643 -0.1205570 8 H 1.0 -0.0137957 0.0073539 -0.0449746 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5304339 -0.0033135 2 STRETCH 3 1 1.1068767 0.0173585 3 BEND 3 1 2 110.7515916 -0.0001463 4 STRETCH 4 1 1.1083565 0.0168789 5 BEND 4 1 2 111.5661019 -0.0062131 6 TORSION 4 1 2 3 119.9033200 0.0037560 7 STRETCH 5 1 1.1072247 0.0179541 8 BEND 5 1 2 111.1974490 -0.0010400 9 TORSION 5 1 2 3 -119.9592177 -0.0015826 10 STRETCH 6 2 1.1462562 -0.0193522 11 BEND 6 2 1 105.9449230 0.1159528 12 TORSION 6 2 1 3 -164.5438820 -0.1973089 13 STRETCH 7 2 1.1316770 0.0120761 14 BEND 7 2 1 112.4762294 -0.0652556 15 TORSION 7 2 1 3 137.7550800 0.2624608 16 STRETCH 8 2 1.1020479 0.0228690 17 BEND 8 2 1 113.8978863 -0.0564626 18 TORSION 8 2 1 3 -59.3682483 -0.0604828 MAXIMUM GRADIENT = 0.1973089 RMS GRADIENT = 0.0603230 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.1030189785 PREDICTED ENERGY CHANGE WAS -0.1343109884 RATIO= 0.767 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.994806 TRIM/QA LAMBDA FOR NON-TS MODES = -0.28673405 TRIM/QA STEP HAS LENGTH = 0.424264 RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.02178826 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00008814 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7682210861 -0.0094576711 -0.0095609121 C 6.0 0.7638420932 0.0613602614 0.0743832534 H 1.0 -1.2240909100 0.9232773800 0.3277142220 H 1.0 -1.1117343650 -0.1792222051 -1.0322144514 H 1.0 -1.1588908355 -0.8126184715 0.6164807042 H 1.0 0.8924020369 -0.6817039117 -0.7761336116 H 1.0 1.3650153522 -0.7752145888 0.4472146289 H 1.0 1.2894386416 0.9074866036 -0.3548899601 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9026091 1.5359946 2 STRETCH 3 1 2.0628042 1.0915890 3 BEND 3 1 2 1.9393531 111.1167459 4 STRETCH 4 1 2.0637346 1.0920813 5 BEND 4 1 2 1.9520540 111.8444572 6 TORSION 4 1 2 3 2.0836504 119.3843767 7 STRETCH 5 1 2.0611171 1.0906962 8 BEND 5 1 2 1.9389024 111.0909266 9 TORSION 5 1 2 3 -2.0900821 -119.7528857 10 STRETCH 6 2 2.1480218 1.1366842 11 BEND 6 2 1 1.6125875 92.3944606 12 TORSION 6 2 1 3 -2.6506529 -151.8712238 13 STRETCH 7 2 2.0703241 1.0955683 14 BEND 7 2 1 2.1302456 122.0540825 15 TORSION 7 2 1 3 2.4042797 137.7550800 16 STRETCH 8 2 2.0496839 1.0846460 17 BEND 8 2 1 2.0917134 119.8463501 18 TORSION 8 2 1 3 -0.8708519 -49.8961366 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5359946 H 1 1.0915890 2 111.1167459 H 1 1.0920813 2 111.8444572 3 119.3843767 0 H 1 1.0906962 2 111.0909266 3 -119.7528857 0 H 2 1.1366842 1 92.3944606 3 -151.8712238 0 H 2 1.0955683 1 122.0540825 3 137.7550800 0 H 2 1.0846460 1 119.8463501 3 -49.8961366 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5359946 * 1.0915890 * 1.0920813 * 2 C 1.5359946 * 0.0000000 2.1815030 * 2.1909417 * 3 H 1.0915890 * 2.1815030 * 0.0000000 1.7542905 * 4 H 1.0920813 * 2.1909417 * 1.7542905 * 0.0000000 5 H 1.0906962 * 2.1805069 * 1.7609576 * 1.7668079 * 6 H 1.9486451 * 1.1366842 * 2.8764540 * 2.0819769 * 7 H 2.3120824 * 1.0955683 * 3.0988105 2.9458796 * 8 H 2.2790354 * 1.0846460 * 2.6046168 * 2.7212748 * H H H H 1 C 1.0906962 * 1.9486451 * 2.3120824 * 2.2790354 * 2 C 2.1805069 * 1.1366842 * 1.0955683 * 1.0846460 * 3 H 1.7609576 * 2.8764540 * 3.0988105 2.6046168 * 4 H 1.7668079 * 2.0819769 * 2.9458796 * 2.7212748 * 5 H 0.0000000 2.4828040 * 2.5298523 * 3.1458925 6 H 2.4828040 * 0.0000000 1.3147960 * 1.6913340 * 7 H 2.5298523 * 1.3147960 * 0.0000000 1.8656278 * 8 H 3.1458925 1.6913340 * 1.8656278 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 1382.98%, TOTAL = 95.63% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07341538E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9102 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.200346129 -78.200346129 0.089640748 0.029764865 0.000000000 1.000000000 2 1 0 -78.211415215 -0.011069087 0.043329567 0.008906352 0.000000000 1.000000000 3 2 0 -78.212744681 -0.001329466 0.001683172 0.000584327 0.000000000 1.000000000 4 3 0 -78.212750588 -0.000005907 0.000733228 0.000202765 0.000000000 1.000000000 5 4 0 -78.212751238 -0.000000650 0.000097611 0.000028343 0.000000000 1.000000000 6 5 0 -78.212751244 -0.000000007 0.000017483 0.000007392 0.000000000 1.000000000 7 6 0 -78.212751245 0.000000000 0.000002152 0.000001124 0.000000000 1.000000000 8 7 0 -78.212751245 0.000000000 0.000000503 0.000000175 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2127512450 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% NSERCH= 2 ENERGY= -78.2127512 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0172877 -0.0221814 -0.0344133 2 C 6.0 -0.0218570 0.1117926 0.1217322 3 H 1.0 0.0013533 0.0043971 -0.0013212 4 H 1.0 -0.0039870 -0.0016380 -0.0051568 5 H 1.0 -0.0014094 -0.0021809 0.0026789 6 H 1.0 0.0044331 -0.0425854 0.0276544 7 H 1.0 0.0019977 -0.0396785 -0.0848953 8 H 1.0 0.0021817 -0.0079254 -0.0262789 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5359946 -0.0101262 2 STRETCH 3 1 1.0915890 0.0027838 3 BEND 3 1 2 111.1167459 -0.0054912 4 STRETCH 4 1 1.0920813 0.0063377 5 BEND 4 1 2 111.8444572 0.0043933 6 TORSION 4 1 2 3 119.3843767 0.0013183 7 STRETCH 5 1 1.0906962 0.0036484 8 BEND 5 1 2 111.0909266 0.0001040 9 TORSION 5 1 2 3 -119.7528857 0.0014965 10 STRETCH 6 2 1.1366842 0.0076478 11 BEND 6 2 1 92.3944606 0.0078475 12 TORSION 6 2 1 3 -151.8712238 -0.1078661 13 STRETCH 7 2 1.0955683 0.0025041 14 BEND 7 2 1 122.0540825 -0.0141811 15 TORSION 7 2 1 3 137.7550800 0.1639718 16 STRETCH 8 2 1.0846460 0.0052751 17 BEND 8 2 1 119.8463501 -0.0053189 18 TORSION 8 2 1 3 -49.8961366 -0.0478227 MAXIMUM GRADIENT = 0.1078661 RMS GRADIENT = 0.0284047 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0713901755 PREDICTED ENERGY CHANGE WAS -0.0761781179 RATIO= 0.937 NR STEP HAS LENGTH = 0.542302 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01620821 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00009035 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7831135956 -0.0052061048 -0.0048745164 C 6.0 0.7761630448 0.0289403374 0.0617941031 H 1.0 -1.2501569674 0.9501733460 0.2178236901 H 1.0 -1.0920795428 -0.2722745418 -1.0011235138 H 1.0 -1.1809302169 -0.7214014438 0.7029179631 H 1.0 0.8901096128 -0.4860995179 -0.8825259042 H 1.0 1.4239189656 -0.6919706213 0.4831818283 H 1.0 1.2918971693 0.9389734061 -0.1980057831 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9500037 1.5610747 2 STRETCH 3 1 2.0531802 1.0864962 3 BEND 3 1 2 1.9838186 113.6644304 4 STRETCH 4 1 2.0346810 1.0767068 5 BEND 4 1 2 1.9087585 109.3638047 6 TORSION 4 1 2 3 2.0750498 118.8915979 7 STRETCH 5 1 2.0459408 1.0826652 8 BEND 5 1 2 1.9321799 110.7057535 9 TORSION 5 1 2 3 -2.0988113 -120.2530289 10 STRETCH 6 2 2.0440427 1.0816608 11 BEND 6 2 1 1.6283513 93.2976548 12 TORSION 6 2 1 3 -2.3156461 -132.6767463 13 STRETCH 7 2 1.9970999 1.0568197 14 BEND 7 2 1 2.2323340 127.9033166 15 TORSION 7 2 1 3 2.4042797 137.7550800 16 STRETCH 8 2 2.0367337 1.0777930 17 BEND 8 2 1 2.0784554 119.0867208 18 TORSION 8 2 1 3 -0.5497248 -31.4969094 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5610747 H 1 1.0864962 2 113.6644304 H 1 1.0767068 2 109.3638047 3 118.8915979 0 H 1 1.0826652 2 110.7057535 3 -120.2530289 0 H 2 1.0816608 1 93.2976548 3 -132.6767463 0 H 2 1.0568197 1 127.9033166 3 137.7550800 0 H 2 1.0777930 1 119.0867208 3 -31.4969094 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5610747 * 1.0864962 * 1.0767068 * 2 C 1.5610747 * 0.0000000 2.2313647 * 2.1704503 * 3 H 1.0864962 * 2.2313647 * 0.0000000 1.7335512 * 4 H 1.0767068 * 2.1704503 * 1.7335512 * 0.0000000 5 H 1.0826652 * 2.1918637 * 1.7419159 * 1.7644735 * 6 H 1.9496683 * 1.0816608 * 2.8025685 * 1.9972131 * 7 H 2.3623796 * 1.0568197 * 3.1492434 2.9511956 * 8 H 2.2878908 * 1.0777930 * 2.5758647 * 2.7920359 * H H H H 1 C 1.0826652 * 1.9496683 * 2.3623796 * 2.2878908 * 2 C 2.1918637 * 1.0816608 * 1.0568197 * 1.0777930 * 3 H 1.7419159 * 2.8025685 * 3.1492434 2.5758647 * 4 H 1.7644735 * 1.9972131 * 2.9511956 * 2.7920359 * 5 H 0.0000000 2.6188175 * 2.6142665 * 3.1118135 6 H 2.6188175 * 0.0000000 1.4807069 * 1.6312063 * 7 H 2.6142665 * 1.4807069 * 0.0000000 1.7724065 * 8 H 3.1118135 1.6312063 * 1.7724065 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09144259E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9085 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 261.68%, TOTAL = 95.47% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.241529220 -78.241529220 0.064513723 0.022785815 0.000000000 1.000000000 2 1 0 -78.249870883 -0.008341662 0.025507683 0.006322541 0.000000000 1.000000000 3 2 0 -78.250619512 -0.000748630 0.001281906 0.000614965 0.000000000 1.000000000 4 3 0 -78.250622503 -0.000002991 0.000452265 0.000114265 0.000000000 1.000000000 5 4 0 -78.250622752 -0.000000249 0.000017722 0.000010327 0.000000000 1.000000000 6 5 0 -78.250622753 -0.000000002 0.000007748 0.000003159 0.000000000 1.000000000 7 6 0 -78.250622753 0.000000000 0.000000594 0.000000287 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2506227535 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 246.14%, TOTAL = 95.48% NSERCH= 3 ENERGY= -78.2506228 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0061801 -0.0146283 -0.0435139 2 C 6.0 0.0077453 0.0291362 0.1124515 3 H 1.0 -0.0043314 -0.0022778 -0.0033990 4 H 1.0 0.0027869 0.0044782 0.0047077 5 H 1.0 0.0036681 0.0045726 0.0005637 6 H 1.0 -0.0115785 -0.0083222 0.0244137 7 H 1.0 0.0018175 0.0024981 -0.0701655 8 H 1.0 0.0060722 -0.0154567 -0.0250582 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5610747 0.0060021 2 STRETCH 3 1 1.0864962 -0.0008377 3 BEND 3 1 2 113.6644304 0.0108893 4 STRETCH 4 1 1.0767068 -0.0062664 5 BEND 4 1 2 109.3638047 -0.0021675 6 TORSION 4 1 2 3 118.8915979 -0.0059416 7 STRETCH 5 1 1.0826652 -0.0040041 8 BEND 5 1 2 110.7057535 -0.0051886 9 TORSION 5 1 2 3 -120.2530289 0.0066892 10 STRETCH 6 2 1.0816608 -0.0185709 11 BEND 6 2 1 93.2976548 -0.0197298 12 TORSION 6 2 1 3 -132.6767463 -0.0387890 13 STRETCH 7 2 1.0568197 -0.0285673 14 BEND 7 2 1 127.9033166 0.0415677 15 TORSION 7 2 1 3 137.7550800 0.0956377 16 STRETCH 8 2 1.0777930 -0.0041050 17 BEND 8 2 1 119.0867208 0.0155049 18 TORSION 8 2 1 3 -31.4969094 -0.0512434 MAXIMUM GRADIENT = 0.0512434 RMS GRADIENT = 0.0210662 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0378715085 PREDICTED ENERGY CHANGE WAS -0.0296446321 RATIO= 1.278 NR STEP HAS LENGTH = 0.874227 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01768719 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00023369 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000012 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7848152064 -0.0038350697 0.0019674271 C 6.0 0.7829307290 0.0135056792 0.0345540963 H 1.0 -1.2150479233 0.9823413507 0.1190246349 H 1.0 -1.1007446876 -0.3972771778 -0.9465367988 H 1.0 -1.1915807558 -0.6419934008 0.7738952832 H 1.0 0.9110403053 -0.3484496503 -0.9595650481 H 1.0 1.3745102998 -0.6980985465 0.5498505757 H 1.0 1.2442609125 0.9883312080 0.0284758860 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9634316 1.5681804 2 STRETCH 3 1 2.0452272 1.0822876 3 BEND 3 1 2 1.9660996 112.6492076 4 STRETCH 4 1 2.0302629 1.0743688 5 BEND 4 1 2 1.8927011 108.4437841 6 TORSION 4 1 2 3 2.0896166 119.7262120 7 STRETCH 5 1 2.0428078 1.0810073 8 BEND 5 1 2 1.9475124 111.5842431 9 TORSION 5 1 2 3 -2.1265588 -121.8428424 10 STRETCH 6 2 2.0138635 1.0656907 11 BEND 6 2 1 1.6679886 95.5687069 12 TORSION 6 2 1 3 -2.0466750 -117.2658422 13 STRETCH 7 2 2.0015736 1.0591872 14 BEND 7 2 1 2.1664474 124.1282926 15 TORSION 7 2 1 3 2.4042797 137.7550800 16 STRETCH 8 2 2.0380565 1.0784931 17 BEND 8 2 1 2.0236282 115.9453565 18 TORSION 8 2 1 3 -0.1426106 -8.1709842 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5681804 H 1 1.0822876 2 112.6492076 H 1 1.0743688 2 108.4437841 3 119.7262120 0 H 1 1.0810073 2 111.5842431 3 -121.8428424 0 H 2 1.0656907 1 95.5687069 3 -117.2658422 0 H 2 1.0591872 1 124.1282926 3 137.7550800 0 H 2 1.0784931 1 115.9453565 3 -8.1709842 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5681804 * 1.0822876 * 1.0743688 * 2 C 1.5681804 * 0.0000000 2.2220928 * 2.1632187 * 3 H 1.0822876 * 2.2220928 * 0.0000000 1.7469498 * 4 H 1.0743688 * 2.1632187 * 1.7469498 * 0.0000000 5 H 1.0810073 * 2.2079402 * 1.7515335 * 1.7401218 * 6 H 1.9797045 * 1.0656907 * 2.7303135 * 2.0124196 * 7 H 2.3334233 * 1.0591872 * 3.1169378 2.9080158 * 8 H 2.2588153 * 1.0784931 * 2.4609825 * 2.8930281 * H H H H 1 C 1.0810073 * 1.9797045 * 2.3334233 * 2.2588153 * 2 C 2.2079402 * 1.0656907 * 1.0591872 * 1.0784931 * 3 H 1.7515335 * 2.7303135 * 3.1169378 2.4609825 * 4 H 1.7401218 * 2.0124196 * 2.9080158 * 2.8930281 * 5 H 0.0000000 2.7408152 * 2.5764641 * 3.0243897 6 H 2.7408152 * 0.0000000 1.6172181 * 1.6953595 * 7 H 2.5764641 * 1.6172181 * 0.0000000 1.7699836 * 8 H 3.0243897 1.6953595 * 1.7699836 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09226546E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9081 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.270076852 -78.270076852 0.075934982 0.028908078 0.000000000 1.000000000 2 1 0 -78.278330090 -0.008253238 0.032195698 0.009085611 0.000000000 1.000000000 3 2 0 -78.279185326 -0.000855236 0.001183660 0.000431841 0.000000000 1.000000000 4 3 0 -78.279187199 -0.000001873 0.000463652 0.000133418 0.000000000 1.000000000 5 4 0 -78.279187342 -0.000000143 0.000025107 0.000009818 0.000000000 1.000000000 6 5 0 -78.279187343 -0.000000001 0.000004574 0.000001910 0.000000000 1.000000000 7 6 0 -78.279187343 0.000000000 0.000001017 0.000000399 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2791873434 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 252.57%, TOTAL = 95.45% NSERCH= 4 ENERGY= -78.2791873 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0154803 -0.0000927 -0.0354059 2 C 6.0 0.0246772 -0.0019197 0.0665710 3 H 1.0 -0.0014171 -0.0037096 -0.0014824 4 H 1.0 0.0049647 0.0023338 0.0071909 5 H 1.0 0.0038317 0.0014791 -0.0045366 6 H 1.0 -0.0251239 -0.0024156 0.0231065 7 H 1.0 0.0050193 0.0105920 -0.0412735 8 H 1.0 0.0035283 -0.0062671 -0.0141701 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5681804 0.0088100 2 STRETCH 3 1 1.0822876 -0.0029772 3 BEND 3 1 2 112.6492076 0.0058396 4 STRETCH 4 1 1.0743688 -0.0086631 5 BEND 4 1 2 108.4437841 -0.0051318 6 TORSION 4 1 2 3 119.7262120 0.0011662 7 STRETCH 5 1 1.0810073 -0.0055545 8 BEND 5 1 2 111.5842431 -0.0037553 9 TORSION 5 1 2 3 -121.8428424 -0.0034080 10 STRETCH 6 2 1.0656907 -0.0237545 11 BEND 6 2 1 95.5687069 -0.0452402 12 TORSION 6 2 1 3 -117.2658422 -0.0202464 13 STRETCH 7 2 1.0591872 -0.0243924 14 BEND 7 2 1 124.1282926 0.0434336 15 TORSION 7 2 1 3 137.7550800 0.0461260 16 STRETCH 8 2 1.0784931 -0.0040756 17 BEND 8 2 1 115.9453565 0.0112117 18 TORSION 8 2 1 3 -8.1709842 -0.0262806 MAXIMUM GRADIENT = 0.0452402 RMS GRADIENT = 0.0191706 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0285645899 PREDICTED ENERGY CHANGE WAS -0.0254346127 RATIO= 1.123 NR STEP HAS LENGTH = 0.985388 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01789297 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00018298 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7846673241 -0.0066626122 0.0106937375 C 6.0 0.7824203941 0.0047111126 0.0014930898 H 1.0 -1.1992891195 0.9906328216 0.0281280554 H 1.0 -1.1342259323 -0.4903070108 -0.8870868803 H 1.0 -1.1895715346 -0.5392820372 0.8610700993 H 1.0 1.0360192006 -0.2024266152 -1.0159528813 H 1.0 1.2937509442 -0.6942910789 0.6176778527 H 1.0 1.2200702537 0.9589101698 0.2510573544 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9614956 1.5671560 2 STRETCH 3 1 2.0412658 1.0801914 3 BEND 3 1 2 1.9575874 112.1614958 4 STRETCH 4 1 2.0371503 1.0780135 5 BEND 4 1 2 1.8992866 108.8211049 6 TORSION 4 1 2 3 2.0768120 118.9925652 7 STRETCH 5 1 2.0447246 1.0820216 8 BEND 5 1 2 1.9631681 112.4812489 9 TORSION 5 1 2 3 -2.1140961 -121.1287850 10 STRETCH 6 2 2.0198111 1.0688380 11 BEND 6 2 1 1.8146434 103.9714099 12 TORSION 6 2 1 3 -1.7886963 -102.4847485 13 STRETCH 7 2 2.0085812 1.0628954 14 BEND 7 2 1 2.0633482 118.2211416 15 TORSION 7 2 1 3 2.4042797 137.7550800 16 STRETCH 8 2 2.0390798 1.0790346 17 BEND 8 2 1 1.9939481 114.2448135 18 TORSION 8 2 1 3 0.2441616 13.9894268 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5671560 H 1 1.0801914 2 112.1614958 H 1 1.0780135 2 108.8211049 3 118.9925652 0 H 1 1.0820216 2 112.4812489 3 -121.1287850 0 H 2 1.0688380 1 103.9714099 3 -102.4847485 0 H 2 1.0628954 1 118.2211416 3 137.7550800 0 H 2 1.0790346 1 114.2448135 3 13.9894268 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5671560 * 1.0801914 * 1.0780135 * 2 C 1.5671560 * 0.0000000 2.2135771 * 2.1698273 * 3 H 1.0801914 * 2.2135771 * 0.0000000 1.7421350 * 4 H 1.0780135 * 2.1698273 * 1.7421350 * 0.0000000 5 H 1.0820216 * 2.2189081 * 1.7419892 * 1.7497184 * 6 H 2.0993395 * 1.0688380 * 2.7404560 * 2.1930448 * 7 H 2.2718022 * 1.0628954 * 3.0662332 2.8637385 * 8 H 2.2380970 * 1.0790346 * 2.4298155 * 2.9897012 * H H H H 1 C 1.0820216 * 2.0993395 * 2.2718022 * 2.2380970 * 2 C 2.2189081 * 1.0688380 * 1.0628954 * 1.0790346 * 3 H 1.7419892 * 2.7404560 * 3.0662332 2.4298155 * 4 H 1.7497184 * 2.1930448 * 2.8637385 * 2.9897012 * 5 H 0.0000000 2.9308601 * 2.5000316 * 2.9022524 * 6 H 2.9308601 * 0.0000000 1.7254291 * 1.7285522 * 7 H 2.5000316 * 1.7254291 * 0.0000000 1.6949672 * 8 H 2.9022524 * 1.7285522 * 1.6949672 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08366329E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9080 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.287969451 -78.287969451 0.072176089 0.028010185 0.000000000 1.000000000 2 1 0 -78.296140202 -0.008170752 0.030427468 0.008820543 0.000000000 1.000000000 3 2 0 -78.297006059 -0.000865856 0.001149017 0.000470103 0.000000000 1.000000000 4 3 0 -78.297007943 -0.000001885 0.000416591 0.000117046 0.000000000 1.000000000 5 4 0 -78.297008062 -0.000000119 0.000020830 0.000009386 0.000000000 1.000000000 6 5 0 -78.297008063 -0.000000001 0.000003777 0.000002002 0.000000000 1.000000000 7 6 0 -78.297008064 0.000000000 0.000000971 0.000000371 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2970080635 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 252.53%, TOTAL = 95.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% NSERCH= 5 ENERGY= -78.2970081 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0183299 0.0030445 -0.0146865 2 C 6.0 0.0216390 -0.0185013 0.0171289 3 H 1.0 -0.0018057 -0.0062288 0.0004722 4 H 1.0 0.0037893 0.0041632 0.0039139 5 H 1.0 0.0000590 0.0022186 -0.0034523 6 H 1.0 -0.0157306 0.0025275 0.0125570 7 H 1.0 0.0039646 0.0227654 -0.0146771 8 H 1.0 0.0064144 -0.0099891 -0.0012560 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5671560 0.0161827 2 STRETCH 3 1 1.0801914 -0.0050500 3 BEND 3 1 2 112.1614958 0.0082842 4 STRETCH 4 1 1.0780135 -0.0063561 5 BEND 4 1 2 108.8211049 -0.0037573 6 TORSION 4 1 2 3 118.9925652 -0.0034538 7 STRETCH 5 1 1.0820216 -0.0038274 8 BEND 5 1 2 112.4812489 0.0030276 9 TORSION 5 1 2 3 -121.1287850 0.0000993 10 STRETCH 6 2 1.0688380 -0.0161754 11 BEND 6 2 1 103.9714099 -0.0247268 12 TORSION 6 2 1 3 -102.4847485 0.0001493 13 STRETCH 7 2 1.0628954 -0.0215728 14 BEND 7 2 1 118.2211416 0.0328644 15 TORSION 7 2 1 3 137.7550800 -0.0071443 16 STRETCH 8 2 1.0790346 -0.0065223 17 BEND 8 2 1 114.2448135 0.0201879 18 TORSION 8 2 1 3 13.9894268 0.0025919 MAXIMUM GRADIENT = 0.0328644 RMS GRADIENT = 0.0135844 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0178207201 PREDICTED ENERGY CHANGE WAS -0.0204669615 RATIO= 0.871 GDIIS STEP HAS LENGTH = 0.232250 RADIUS OF STEP TAKEN= 0.23225 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00457286 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00001008 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7701018154 -0.0074889290 0.0141007662 C 6.0 0.7718559283 0.0021268631 -0.0141185788 H 1.0 -1.1506974380 1.0099085197 0.0028188821 H 1.0 -1.1492654464 -0.5289091594 -0.8580947621 H 1.0 -1.1439631470 -0.5131466077 0.8975816034 H 1.0 1.0951527584 -0.1477066030 -1.0364737990 H 1.0 1.1951059329 -0.7262420466 0.6663056076 H 1.0 1.1327814176 0.9699411768 0.3280746288 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9144224 1.5422459 2 STRETCH 3 1 2.0528357 1.0863139 3 BEND 3 1 2 1.9222471 110.1366443 4 STRETCH 4 1 2.0496074 1.0846055 5 BEND 4 1 2 1.9153797 109.7431752 6 TORSION 4 1 2 3 2.0864000 119.5419140 7 STRETCH 5 1 2.0492861 1.0844355 8 BEND 5 1 2 1.9417471 111.2539163 9 TORSION 5 1 2 3 -2.1098620 -120.8861900 10 STRETCH 6 2 2.0459557 1.0826731 11 BEND 6 2 1 1.8912207 108.3589623 12 TORSION 6 2 1 3 -1.7013377 -97.4794690 13 STRETCH 7 2 2.0463552 1.0828845 14 BEND 7 2 1 1.9552905 112.0298941 15 TORSION 7 2 1 3 2.4042797 137.7550800 16 STRETCH 8 2 2.0562686 1.0881305 17 BEND 8 2 1 1.9086073 109.3551423 18 TORSION 8 2 1 3 0.3644798 20.8831519 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5422459 H 1 1.0863139 2 110.1366443 H 1 1.0846055 2 109.7431752 3 119.5419140 0 H 1 1.0844355 2 111.2539163 3 -120.8861900 0 H 2 1.0826731 1 108.3589623 3 -97.4794690 0 H 2 1.0828845 1 112.0298941 3 137.7550800 0 H 2 1.0881305 1 109.3551423 3 20.8831519 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5422459 * 1.0863139 * 1.0846055 * 2 C 1.5422459 * 0.0000000 2.1707423 * 2.1644866 * 3 H 1.0863139 * 2.1707423 * 0.0000000 1.7632737 * 4 H 1.0846055 * 2.1644866 * 1.7632737 * 0.0000000 5 H 1.0844355 * 2.1833613 * 1.7664491 * 1.7557551 * 6 H 2.1453537 * 1.0826731 * 2.7320405 * 2.2835384 * 7 H 2.1918072 * 1.0828845 * 2.9928627 * 2.8033576 * 8 H 2.1621549 * 1.0881305 * 2.3068733 * 2.9767916 * H H H H 1 C 1.0844355 * 2.1453537 * 2.1918072 * 2.1621549 * 2 C 2.1833613 * 1.0826731 * 1.0828845 * 1.0881305 * 3 H 1.7664491 * 2.7320405 * 2.9928627 * 2.3068733 * 4 H 1.7557551 * 2.2835384 * 2.8033576 * 2.9767916 * 5 H 0.0000000 2.9812341 * 2.3601149 * 2.7762301 * 6 H 2.9812341 * 0.0000000 1.8011529 * 1.7642406 * 7 H 2.3601149 * 1.8011529 * 0.0000000 1.7306999 * 8 H 2.7762301 * 1.7642406 * 1.7306999 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08344139E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 298.15%, TOTAL = 95.48% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.299345583 -78.299345583 0.027154197 0.011115506 0.000000000 1.000000000 2 1 0 -78.301181096 -0.001835513 0.012515600 0.003527016 0.000000000 1.000000000 3 2 0 -78.301394120 -0.000213024 0.000530048 0.000253597 0.000000000 1.000000000 4 3 0 -78.301394632 -0.000000512 0.000123805 0.000051091 0.000000000 1.000000000 5 4 0 -78.301394659 -0.000000027 0.000010619 0.000006329 0.000000000 1.000000000 6 5 0 -78.301394659 0.000000000 0.000002741 0.000001102 0.000000000 1.000000000 7 6 0 -78.301394659 0.000000000 0.000000400 0.000000179 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3013946589 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 251.18%, TOTAL = 95.51% NSERCH= 6 ENERGY= -78.3013947 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0010442 0.0022180 -0.0004637 2 C 6.0 0.0057696 -0.0157396 -0.0065366 3 H 1.0 0.0025049 0.0022242 0.0005641 4 H 1.0 0.0033781 0.0001289 -0.0007132 5 H 1.0 0.0017106 -0.0018722 -0.0013547 6 H 1.0 -0.0095848 0.0036477 -0.0020704 7 H 1.0 -0.0012265 0.0082932 0.0068503 8 H 1.0 -0.0015077 0.0010998 0.0037241 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5422459 -0.0066010 2 STRETCH 3 1 1.0863139 0.0011997 3 BEND 3 1 2 110.1366443 -0.0063866 4 STRETCH 4 1 1.0846055 -0.0006694 5 BEND 4 1 2 109.7431752 -0.0068927 6 TORSION 4 1 2 3 119.5419140 -0.0008178 7 STRETCH 5 1 1.0844355 -0.0008204 8 BEND 5 1 2 111.2539163 -0.0031356 9 TORSION 5 1 2 3 -120.8861900 -0.0043771 10 STRETCH 6 2 1.0826731 -0.0014118 11 BEND 6 2 1 108.3589623 -0.0195686 12 TORSION 6 2 1 3 -97.4794690 0.0077643 13 STRETCH 7 2 1.0828845 -0.0017532 14 BEND 7 2 1 112.0298941 -0.0014178 15 TORSION 7 2 1 3 137.7550800 -0.0202232 16 STRETCH 8 2 1.0881305 0.0016492 17 BEND 8 2 1 109.3551423 -0.0046102 18 TORSION 8 2 1 3 20.8831519 0.0060127 MAXIMUM GRADIENT = 0.0195686 RMS GRADIENT = 0.0061215 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0043865954 PREDICTED ENERGY CHANGE WAS -0.0047801219 RATIO= 0.918 GDIIS STEP HAS LENGTH = 0.082960 RADIUS OF STEP TAKEN= 0.08296 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00073869 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000014 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727683634 -0.0079843429 0.0136044764 C 6.0 0.7734447866 0.0040703815 -0.0136609587 H 1.0 -1.1715010554 1.0007938255 0.0168609901 H 1.0 -1.1838289021 -0.5193499950 -0.8517216874 H 1.0 -1.1564151925 -0.5142112498 0.8935386314 H 1.0 1.1510674855 -0.1565481716 -1.0227150611 H 1.0 1.2043499548 -0.7366756931 0.6595992603 H 1.0 1.1482736537 0.9725942309 0.3051104611 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9224624 1.5465005 2 STRETCH 3 1 2.0498362 1.0847266 3 BEND 3 1 2 1.9394113 111.1200800 4 STRETCH 4 1 2.0521199 1.0859351 5 BEND 4 1 2 1.9477426 111.5974327 6 TORSION 4 1 2 3 2.0945786 120.0105135 7 STRETCH 5 1 2.0507967 1.0852349 8 BEND 5 1 2 1.9512918 111.8007836 9 TORSION 5 1 2 3 -2.0973123 -120.1671442 10 STRETCH 6 2 2.0584899 1.0893059 11 BEND 6 2 1 1.9409743 111.2096353 12 TORSION 6 2 1 3 -1.7289666 -99.0624907 13 STRETCH 7 2 2.0594229 1.0897997 14 BEND 7 2 1 1.9596577 112.2801157 15 TORSION 7 2 1 3 2.4042797 137.7550800 16 STRETCH 8 2 2.0528988 1.0863472 17 BEND 8 2 1 1.9248980 110.2885312 18 TORSION 8 2 1 3 0.3287000 18.8331239 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5465005 H 1 1.0847266 2 111.1200800 H 1 1.0859351 2 111.5974327 3 120.0105135 0 H 1 1.0852349 2 111.8007836 3 -120.1671442 0 H 2 1.0893059 1 111.2096353 3 -99.0624907 0 H 2 1.0897997 1 112.2801157 3 137.7550800 0 H 2 1.0863472 1 110.2885312 3 18.8331239 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5465005 * 1.0847266 * 1.0859351 * 2 C 1.5465005 * 0.0000000 2.1856815 * 2.1925408 * 3 H 1.0847266 * 2.1856815 * 0.0000000 1.7508355 * 4 H 1.0859351 * 2.1925408 * 1.7508355 * 0.0000000 5 H 1.0852349 * 2.1945356 * 1.7504376 * 1.7454832 * 6 H 2.1902451 * 1.0893059 * 2.7954398 * 2.3690937 * 7 H 2.2039277 * 1.0897997 * 3.0127364 2.8345581 * 8 H 2.1764449 * 1.0863472 * 2.3377848 * 3.0004767 H H H H 1 C 1.0852349 * 2.1902451 * 2.2039277 * 2.1764449 * 2 C 2.1945356 * 1.0893059 * 1.0897997 * 1.0863472 * 3 H 1.7504376 * 2.7954398 * 3.0127364 2.3377848 * 4 H 1.7454832 * 2.3690937 * 2.8345581 * 3.0004767 5 H 0.0000000 3.0206667 2.3827359 * 2.8050720 * 6 H 3.0206667 0.0000000 1.7803282 * 1.7430120 * 7 H 2.3827359 * 1.7803282 * 0.0000000 1.7465425 * 8 H 2.8050720 * 1.7430120 * 1.7465425 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07586503E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302154253 -78.302154253 0.007058711 0.003262255 0.000000000 1.000000000 2 1 0 -78.302278413 -0.000124160 0.003140189 0.001004327 0.000000000 1.000000000 3 2 0 -78.302290615 -0.000012202 0.000200805 0.000108873 0.000000000 1.000000000 4 3 0 -78.302290701 -0.000000086 0.000043896 0.000028338 0.000000000 1.000000000 5 4 0 -78.302290707 -0.000000005 0.000003996 0.000002656 0.000000000 1.000000000 6 5 0 -78.302290707 0.000000000 0.000000818 0.000000339 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3022907066 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 254.33%, TOTAL = 95.48% NSERCH= 7 ENERGY= -78.3022907 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0022285 0.0030307 0.0004643 2 C 6.0 -0.0029155 -0.0060919 -0.0004783 3 H 1.0 -0.0005807 -0.0010993 0.0009613 4 H 1.0 -0.0017538 0.0005914 0.0004304 5 H 1.0 -0.0018822 -0.0007515 -0.0019603 6 H 1.0 0.0011815 0.0031527 -0.0037623 7 H 1.0 0.0030816 0.0011233 0.0059058 8 H 1.0 0.0006407 0.0000446 -0.0015610 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5465005 0.0019723 2 STRETCH 3 1 1.0847266 -0.0008060 3 BEND 3 1 2 111.1200800 0.0019701 4 STRETCH 4 1 1.0859351 0.0000424 5 BEND 4 1 2 111.5974327 0.0038422 6 TORSION 4 1 2 3 120.0105135 -0.0006139 7 STRETCH 5 1 1.0852349 -0.0005735 8 BEND 5 1 2 111.8007836 0.0045637 9 TORSION 5 1 2 3 -120.1671442 -0.0031109 10 STRETCH 6 2 1.0893059 0.0034299 11 BEND 6 2 1 111.2096353 0.0000692 12 TORSION 6 2 1 3 -99.0624907 0.0071097 13 STRETCH 7 2 1.0897997 0.0041035 14 BEND 7 2 1 112.2801157 0.0031823 15 TORSION 7 2 1 3 137.7550800 -0.0097934 16 STRETCH 8 2 1.0863472 -0.0001973 17 BEND 8 2 1 110.2885312 0.0016127 18 TORSION 8 2 1 3 18.8331239 -0.0028516 MAXIMUM GRADIENT = 0.0071097 RMS GRADIENT = 0.0029293 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0008960476 PREDICTED ENERGY CHANGE WAS -0.0010072737 RATIO= 0.890 GDIIS STEP HAS LENGTH = 0.031733 RADIUS OF STEP TAKEN= 0.03173 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00008238 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000060 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7729477420 -0.0084807598 0.0128463129 C 6.0 0.7720474923 0.0051231871 -0.0133333009 H 1.0 -1.1688402368 1.0019046434 0.0226953123 H 1.0 -1.1734219510 -0.5183887386 -0.8580972152 H 1.0 -1.1409454662 -0.5124140046 0.9016036275 H 1.0 1.1511642308 -0.1638113818 -1.0188728641 H 1.0 1.1939066108 -0.7398820947 0.6552463460 H 1.0 1.1488559318 0.9725696978 0.3032233457 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9201501 1.5452769 2 STRETCH 3 1 2.0507721 1.0852219 3 BEND 3 1 2 1.9355231 110.8973050 4 STRETCH 4 1 2.0518357 1.0857847 5 BEND 4 1 2 1.9383264 111.0579210 6 TORSION 4 1 2 3 2.0973287 120.1680849 7 STRETCH 5 1 2.0521248 1.0859377 8 BEND 5 1 2 1.9355986 110.9016313 9 TORSION 5 1 2 3 -2.0836923 -119.3867731 10 STRETCH 6 2 2.0557043 1.0878319 11 BEND 6 2 1 1.9419987 111.2683281 12 TORSION 6 2 1 3 -1.7448025 -99.9698176 13 STRETCH 7 2 2.0527652 1.0862765 14 BEND 7 2 1 1.9517625 111.8277519 15 TORSION 7 2 1 3 2.4042797 137.7550800 16 STRETCH 8 2 2.0511543 1.0854241 17 BEND 8 2 1 1.9283628 110.4870500 18 TORSION 8 2 1 3 0.3200671 18.3384944 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5452769 H 1 1.0852219 2 110.8973050 H 1 1.0857847 2 111.0579210 3 120.1680849 0 H 1 1.0859377 2 110.9016313 3 -119.3867731 0 H 2 1.0878319 1 111.2683281 3 -99.9698176 0 H 2 1.0862765 1 111.8277519 3 137.7550800 0 H 2 1.0854241 1 110.4870500 3 18.3384944 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5452769 * 1.0852219 * 1.0857847 * 2 C 1.5452769 * 0.0000000 2.1821816 * 2.1846149 * 3 H 1.0852219 * 2.1821816 * 0.0000000 1.7570169 * 4 H 1.0857847 * 2.1846149 * 1.7570169 * 0.0000000 5 H 1.0859377 * 2.1827726 * 1.7511193 * 1.7600106 * 6 H 2.1887848 * 1.0878319 * 2.7975308 * 2.3569631 * 7 H 2.1945710 * 1.0862765 * 3.0027512 2.8184238 * 8 H 2.1771790 * 1.0854241 * 2.3347959 * 2.9940937 * H H H H 1 C 1.0859377 * 2.1887848 * 2.1945710 * 2.1771790 * 2 C 2.1827726 * 1.0878319 * 1.0862765 * 1.0854241 * 3 H 1.7511193 * 2.7975308 * 3.0027512 2.3347959 * 4 H 1.7600106 * 2.3569631 * 2.8184238 * 2.9940937 * 5 H 0.0000000 3.0105682 2.3588064 * 2.7939982 * 6 H 3.0105682 0.0000000 1.7709770 * 1.7433605 * 7 H 2.3588064 * 1.7709770 * 0.0000000 1.7488399 * 8 H 2.7939982 * 1.7433605 * 1.7488399 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07813749E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302451461 -78.302451461 0.002477445 0.000927651 0.000000000 1.000000000 2 1 0 -78.302466875 -0.000015414 0.001058715 0.000321810 0.000000000 1.000000000 3 2 0 -78.302468333 -0.000001457 0.000082832 0.000038227 0.000000000 1.000000000 4 3 0 -78.302468346 -0.000000013 0.000018820 0.000006874 0.000000000 1.000000000 5 4 0 -78.302468347 -0.000000001 0.000001670 0.000000835 0.000000000 1.000000000 6 5 0 -78.302468347 0.000000000 0.000000257 0.000000107 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3024683465 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 181.62%, TOTAL = 95.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% NSERCH= 8 ENERGY= -78.3024683 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0005596 0.0010904 -0.0013243 2 C 6.0 -0.0023338 -0.0058220 0.0014633 3 H 1.0 0.0001282 -0.0003015 0.0017825 4 H 1.0 0.0004441 0.0009174 -0.0011441 5 H 1.0 0.0002621 -0.0000397 0.0004394 6 H 1.0 0.0009345 0.0022943 -0.0022978 7 H 1.0 0.0010760 0.0020377 0.0031502 8 H 1.0 0.0000484 -0.0001766 -0.0020692 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5452769 -0.0002937 2 STRETCH 3 1 1.0852219 -0.0003113 3 BEND 3 1 2 110.8973050 0.0000345 4 STRETCH 4 1 1.0857847 0.0003230 5 BEND 4 1 2 111.0579210 -0.0012919 6 TORSION 4 1 2 3 120.1680849 -0.0026023 7 STRETCH 5 1 1.0859377 0.0002892 8 BEND 5 1 2 110.9016313 -0.0007853 9 TORSION 5 1 2 3 -119.3867731 0.0003498 10 STRETCH 6 2 1.0878319 0.0020933 11 BEND 6 2 1 111.2683281 0.0005164 12 TORSION 6 2 1 3 -99.9698176 0.0050583 13 STRETCH 7 2 1.0862765 0.0009593 14 BEND 7 2 1 111.8277519 0.0015118 15 TORSION 7 2 1 3 137.7550800 -0.0070715 16 STRETCH 8 2 1.0854241 -0.0007441 17 BEND 8 2 1 110.4870500 0.0007497 18 TORSION 8 2 1 3 18.3384944 -0.0036598 MAXIMUM GRADIENT = 0.0050583 RMS GRADIENT = 0.0017873 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001776399 PREDICTED ENERGY CHANGE WAS -0.0001520382 RATIO= 1.168 GDIIS STEP HAS LENGTH = 0.024674 RADIUS OF STEP TAKEN= 0.02467 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00004594 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000009 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7725446540 -0.0085753316 0.0119639573 C 6.0 0.7724385104 0.0066593070 -0.0140970816 H 1.0 -1.1690949840 1.0021925782 0.0263221379 H 1.0 -1.1764398128 -0.5250800535 -0.8525219172 H 1.0 -1.1368898081 -0.5116433512 0.9022961396 H 1.0 1.1502955011 -0.1705549544 -1.0162007530 H 1.0 1.1834072903 -0.7429858753 0.6530991084 H 1.0 1.1499856475 0.9708855118 0.3124041012 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9201523 1.5452780 2 STRETCH 3 1 2.0519938 1.0858684 3 BEND 3 1 2 1.9349603 110.8650597 4 STRETCH 4 1 2.0503696 1.0850089 5 BEND 4 1 2 1.9427492 111.3113303 6 TORSION 4 1 2 3 2.1102364 120.9076417 7 STRETCH 5 1 2.0514770 1.0855949 8 BEND 5 1 2 1.9325918 110.7293540 9 TORSION 5 1 2 3 -2.0773625 -119.0241016 10 STRETCH 6 2 2.0513694 1.0855379 11 BEND 6 2 1 1.9411826 111.2215712 12 TORSION 6 2 1 3 -1.7582858 -100.7423559 13 STRETCH 7 2 2.0492980 1.0844418 14 BEND 7 2 1 1.9408919 111.2049134 15 TORSION 7 2 1 3 2.4042797 137.7550801 16 STRETCH 8 2 2.0517910 1.0857610 17 BEND 8 2 1 1.9298018 110.5694961 18 TORSION 8 2 1 3 0.3260007 18.6784639 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5452780 H 1 1.0858684 2 110.8650597 H 1 1.0850089 2 111.3113303 3 120.9076417 0 H 1 1.0855949 2 110.7293540 3 -119.0241016 0 H 2 1.0855379 1 111.2215712 3 -100.7423559 0 H 2 1.0844418 1 111.2049134 3 137.7550801 0 H 2 1.0857610 1 110.5694961 3 18.6784639 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5452780 * 1.0858684 * 1.0850089 * 2 C 1.5452780 * 0.0000000 2.1822632 * 2.1871968 * 3 H 1.0858684 * 2.1822632 * 0.0000000 1.7620961 * 4 H 1.0850089 * 2.1871968 * 1.7620961 * 0.0000000 5 H 1.0855949 * 2.1803552 * 1.7493047 * 1.7553151 * 6 H 2.1864753 * 1.0855379 * 2.8003148 * 2.3592745 * 7 H 2.1854430 * 1.0844418 * 2.9954573 * 2.8077137 * 8 H 2.1784698 * 1.0857610 * 2.3368693 * 3.0012033 H H H H 1 C 1.0855949 * 2.1864753 * 2.1854430 * 2.1784698 * 2 C 2.1803552 * 1.0855379 * 1.0844418 * 1.0857610 * 3 H 1.7493047 * 2.8003148 * 2.9954573 * 2.3368693 * 4 H 1.7553151 * 2.3592745 * 2.8077137 * 3.0012033 5 H 0.0000000 3.0046944 2.3450793 * 2.7884877 * 6 H 3.0046944 0.0000000 1.7650313 * 1.7515928 * 7 H 2.3450793 * 1.7650313 * 0.0000000 1.7477257 * 8 H 2.7884877 * 1.7515928 * 1.7477257 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 1786.34%, TOTAL = 95.55% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07922384E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302544513 -78.302544513 0.002459210 0.001027980 0.000000000 1.000000000 2 1 0 -78.302558464 -0.000013951 0.001138711 0.000364993 0.000000000 1.000000000 3 2 0 -78.302559921 -0.000001457 0.000049344 0.000026794 0.000000000 1.000000000 4 3 0 -78.302559928 -0.000000007 0.000015255 0.000006480 0.000000000 1.000000000 5 4 0 -78.302559929 0.000000000 0.000000815 0.000000438 0.000000000 1.000000000 6 5 0 -78.302559929 0.000000000 0.000000205 0.000000102 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3025599287 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 252.29%, TOTAL = 95.54% NSERCH= 9 ENERGY= -78.3025599 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0003240 0.0000069 -0.0031270 2 C 6.0 0.0002608 -0.0044112 -0.0006171 3 H 1.0 0.0003338 0.0004512 0.0027806 4 H 1.0 0.0003370 0.0002201 0.0000882 5 H 1.0 0.0002503 -0.0000297 -0.0001087 6 H 1.0 -0.0002856 0.0008531 -0.0004405 7 H 1.0 -0.0004249 0.0027955 0.0019971 8 H 1.0 -0.0001475 0.0001140 -0.0005725 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5452780 -0.0006097 2 STRETCH 3 1 1.0858684 0.0003349 3 BEND 3 1 2 110.8650597 -0.0009017 4 STRETCH 4 1 1.0850089 -0.0003005 5 BEND 4 1 2 111.3113303 -0.0005027 6 TORSION 4 1 2 3 120.9076417 -0.0002659 7 STRETCH 5 1 1.0855949 -0.0001594 8 BEND 5 1 2 110.7293540 -0.0004286 9 TORSION 5 1 2 3 -119.0241016 -0.0001523 10 STRETCH 6 2 1.0855379 0.0001680 11 BEND 6 2 1 111.2215712 -0.0007273 12 TORSION 6 2 1 3 -100.7423559 0.0017625 13 STRETCH 7 2 1.0844418 -0.0008648 14 BEND 7 2 1 111.2049134 -0.0002596 15 TORSION 7 2 1 3 137.7550801 -0.0063996 16 STRETCH 8 2 1.0857610 -0.0001223 17 BEND 8 2 1 110.5694961 -0.0002055 18 TORSION 8 2 1 3 18.6784639 -0.0011161 MAXIMUM GRADIENT = 0.0017625 RMS GRADIENT = 0.0006551 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000915821 PREDICTED ENERGY CHANGE WAS -0.0000762699 RATIO= 1.201 GDIIS STEP HAS LENGTH = 0.011704 RADIUS OF STEP TAKEN= 0.01170 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001157 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000002 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727024866 -0.0084568833 0.0116518369 C 6.0 0.7726775926 0.0073639422 -0.0145792912 H 1.0 -1.1730658352 1.0002805425 0.0280178343 H 1.0 -1.1784297318 -0.5264263031 -0.8517095044 H 1.0 -1.1354746468 -0.5102124810 0.9037983847 H 1.0 1.1529842345 -0.1749005826 -1.0147630799 H 1.0 1.1824967635 -0.7451321929 0.6526948606 H 1.0 1.1517856242 0.9694045572 0.3168182711 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9209188 1.5456837 2 STRETCH 3 1 2.0511233 1.0854077 3 BEND 3 1 2 1.9385614 111.0713861 4 STRETCH 4 1 2.0512885 1.0854952 5 BEND 4 1 2 1.9445199 111.4127855 6 TORSION 4 1 2 3 2.1137620 121.1096417 7 STRETCH 5 1 2.0521484 1.0859502 8 BEND 5 1 2 1.9312141 110.6504188 9 TORSION 5 1 2 3 -2.0733647 -118.7950441 10 STRETCH 6 2 2.0512201 1.0854589 11 BEND 6 2 1 1.9435857 111.3592601 12 TORSION 6 2 1 3 -1.7656150 -101.1622859 13 STRETCH 7 2 2.0522956 1.0860281 14 BEND 7 2 1 1.9388100 111.0856292 15 TORSION 7 2 1 3 2.4042797 137.7550801 16 STRETCH 8 2 2.0519584 1.0858496 17 BEND 8 2 1 1.9315243 110.6681897 18 TORSION 8 2 1 3 0.3294799 18.8778100 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5456837 H 1 1.0854077 2 111.0713861 H 1 1.0854952 2 111.4127855 3 121.1096417 0 H 1 1.0859502 2 110.6504188 3 -118.7950441 0 H 2 1.0854589 1 111.3592601 3 -101.1622859 0 H 2 1.0860281 1 111.0856292 3 137.7550801 0 H 2 1.0858496 1 110.6681897 3 18.8778100 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5456837 * 1.0854077 * 1.0854952 * 2 C 1.5456837 * 0.0000000 2.1848605 * 2.1891868 * 3 H 1.0854077 * 2.1848605 * 0.0000000 1.7620394 * 4 H 1.0854952 * 2.1891868 * 1.7620394 * 0.0000000 5 H 1.0859502 * 2.1799880 * 1.7464232 * 1.7561082 * 6 H 2.1884927 * 1.0854589 * 2.8069470 * 2.3633975 * 7 H 2.1855047 * 1.0860281 * 2.9975594 * 2.8080311 * 8 H 2.1801362 * 1.0858496 * 2.3429241 * 3.0054735 H H H H 1 C 1.0859502 * 2.1884927 * 2.1855047 * 2.1801362 * 2 C 2.1799880 * 1.0854589 * 1.0860281 * 1.0858496 * 3 H 1.7464232 * 2.8069470 * 2.9975594 * 2.3429241 * 4 H 1.7561082 * 2.3633975 * 2.8080311 * 3.0054735 5 H 0.0000000 3.0050551 2.3433377 * 2.7866417 * 6 H 3.0050551 0.0000000 1.7625127 * 1.7557177 * 7 H 2.3433377 * 1.7625127 * 0.0000000 1.7473959 * 8 H 2.7866417 * 1.7557177 * 1.7473959 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07849167E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302567229 -78.302567229 0.000917155 0.000494661 0.000000000 1.000000000 2 1 0 -78.302570567 -0.000003339 0.000461990 0.000175355 0.000000000 1.000000000 3 2 0 -78.302570921 -0.000000354 0.000030346 0.000012866 0.000000000 1.000000000 4 3 0 -78.302570923 -0.000000002 0.000011588 0.000003028 0.000000000 1.000000000 5 4 0 -78.302570923 0.000000000 0.000000385 0.000000175 0.000000000 1.000000000 6 5 0 -78.302570923 0.000000000 0.000000103 0.000000040 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3025709227 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 247.13%, TOTAL = 95.51% NSERCH= 10 ENERGY= -78.3025709 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000157 0.0006370 -0.0035566 2 C 6.0 -0.0001497 -0.0022939 -0.0022378 3 H 1.0 -0.0000205 -0.0002230 0.0031567 4 H 1.0 -0.0000166 0.0000362 -0.0002197 5 H 1.0 0.0000772 0.0002028 0.0002607 6 H 1.0 -0.0000926 -0.0001242 -0.0001261 7 H 1.0 0.0002955 0.0017868 0.0025331 8 H 1.0 -0.0000776 -0.0000217 0.0001897 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5456837 -0.0000371 2 STRETCH 3 1 1.0854077 -0.0001521 3 BEND 3 1 2 111.0713861 0.0002880 4 STRETCH 4 1 1.0854952 0.0001637 5 BEND 4 1 2 111.4127855 -0.0001041 6 TORSION 4 1 2 3 121.1096417 -0.0002734 7 STRETCH 5 1 1.0859502 0.0000947 8 BEND 5 1 2 110.6504188 -0.0002373 9 TORSION 5 1 2 3 -118.7950441 0.0005847 10 STRETCH 6 2 1.0854589 0.0001046 11 BEND 6 2 1 111.3592601 -0.0002858 12 TORSION 6 2 1 3 -101.1622859 -0.0001864 13 STRETCH 7 2 1.0860281 0.0004298 14 BEND 7 2 1 111.0856292 0.0002554 15 TORSION 7 2 1 3 137.7550801 -0.0059009 16 STRETCH 8 2 1.0858496 0.0000116 17 BEND 8 2 1 110.6681897 -0.0001866 18 TORSION 8 2 1 3 18.8778100 0.0003545 MAXIMUM GRADIENT = 0.0005847 RMS GRADIENT = 0.0002544 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000109941 PREDICTED ENERGY CHANGE WAS -0.0000137302 RATIO= 0.801 GDIIS STEP HAS LENGTH = 0.002593 RADIUS OF STEP TAKEN= 0.00259 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000074 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% NSERCH= 11 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727425970 -0.0084435193 0.0117318680 C 6.0 0.7726589061 0.0073862975 -0.0145391754 H 1.0 -1.1723373525 1.0007353222 0.0280768109 H 1.0 -1.1784937481 -0.5267224282 -0.8512569612 H 1.0 -1.1360566833 -0.5114131793 0.9028790656 H 1.0 1.1534902015 -0.1746822601 -1.0144586238 H 1.0 1.1819730332 -0.7448941343 0.6525683106 H 1.0 1.1524210418 0.9695649176 0.3156175965 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9209607 1.5457058 2 STRETCH 3 1 2.0513628 1.0855345 3 BEND 3 1 2 1.9377477 111.0247628 4 STRETCH 4 1 2.0510248 1.0853556 5 BEND 4 1 2 1.9445843 111.4164718 6 TORSION 4 1 2 3 2.1141839 121.1338148 7 STRETCH 5 1 2.0520015 1.0858724 8 BEND 5 1 2 1.9317950 110.6837009 9 TORSION 5 1 2 3 -2.0749128 -118.8837467 10 STRETCH 6 2 2.0510453 1.0853665 11 BEND 6 2 1 1.9441597 111.3921461 12 TORSION 6 2 1 3 -1.7654616 -101.1534999 13 STRETCH 7 2 2.0514596 1.0855857 14 BEND 7 2 1 1.9384523 111.0651374 15 TORSION 7 2 1 3 2.4042797 137.7550801 16 STRETCH 8 2 2.0519071 1.0858225 17 BEND 8 2 1 1.9321965 110.7067048 18 TORSION 8 2 1 3 0.3283270 18.8117513 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5457058 H 1 1.0855345 2 111.0247628 H 1 1.0853556 2 111.4164718 3 121.1338148 0 H 1 1.0858724 2 110.6837009 3 -118.8837467 0 H 2 1.0853665 1 111.3921461 3 -101.1534999 0 H 2 1.0855857 1 111.0651374 3 137.7550801 0 H 2 1.0858225 1 110.7067048 3 18.8117513 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5457058 * 1.0855345 * 1.0853556 * 2 C 1.5457058 * 0.0000000 2.1843921 * 2.1891472 * 3 H 1.0855345 * 2.1843921 * 0.0000000 1.7624962 * 4 H 1.0853556 * 2.1891472 * 1.7624962 * 0.0000000 5 H 1.0858724 * 2.1803679 * 1.7473375 * 1.7547161 * 6 H 2.1888524 * 1.0853665 * 2.8067705 * 2.3640466 * 7 H 2.1849357 * 1.0855857 * 2.9966630 * 2.8072928 * 8 H 2.1806197 * 1.0858225 * 2.3426807 * 3.0056007 H H H H 1 C 1.0858724 * 2.1888524 * 2.1849357 * 2.1806197 * 2 C 2.1803679 * 1.0853665 * 1.0855857 * 1.0858225 * 3 H 1.7473375 * 2.8067705 * 2.9966630 * 2.3426807 * 4 H 1.7547161 * 2.3640466 * 2.8072928 * 3.0056007 5 H 0.0000000 3.0052615 2.3431668 * 2.7884229 * 6 H 3.0052615 0.0000000 1.7620816 * 1.7545385 * 7 H 2.3431668 * 1.7620816 * 0.0000000 1.7475065 * 8 H 2.7884229 * 1.7545385 * 1.7475065 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07859899E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302572126 -78.302572126 0.000165834 0.000099440 0.000000000 1.000000000 2 1 0 -78.302572224 -0.000000098 0.000073457 0.000031519 0.000000000 1.000000000 3 2 0 -78.302572233 -0.000000009 0.000005890 0.000001864 0.000000000 1.000000000 4 3 0 -78.302572233 0.000000000 0.000000923 0.000000384 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3025722332 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 339.29%, TOTAL = 95.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% NSERCH= 11 ENERGY= -78.3025722 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001022 0.0005656 -0.0034415 2 C 6.0 -0.0000911 -0.0025047 -0.0019704 3 H 1.0 0.0001058 -0.0000159 0.0030970 4 H 1.0 -0.0000195 -0.0000716 0.0000352 5 H 1.0 0.0000038 0.0000150 0.0000392 6 H 1.0 0.0000069 0.0000391 -0.0000060 7 H 1.0 0.0000676 0.0019904 0.0022652 8 H 1.0 0.0000286 -0.0000179 -0.0000187 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5457058 0.0000025 2 STRETCH 3 1 1.0855345 -0.0000071 3 BEND 3 1 2 111.0247628 -0.0001107 4 STRETCH 4 1 1.0853556 0.0000135 5 BEND 4 1 2 111.4164718 0.0000350 6 TORSION 4 1 2 3 121.1338148 0.0001512 7 STRETCH 5 1 1.0858724 0.0000240 8 BEND 5 1 2 110.6837009 -0.0000257 9 TORSION 5 1 2 3 -118.8837467 0.0000622 10 STRETCH 6 2 1.0853665 0.0000014 11 BEND 6 2 1 111.3921461 0.0000153 12 TORSION 6 2 1 3 -101.1534999 0.0000753 13 STRETCH 7 2 1.0855857 0.0000382 14 BEND 7 2 1 111.0651374 0.0000786 15 TORSION 7 2 1 3 137.7550801 -0.0057732 16 STRETCH 8 2 1.0858225 -0.0000116 17 BEND 8 2 1 110.7067048 0.0000721 18 TORSION 8 2 1 3 18.8117513 -0.0000214 MAXIMUM GRADIENT = 0.0001512 RMS GRADIENT = 0.0000582 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000013105 PREDICTED ENERGY CHANGE WAS -0.0000014078 RATIO= 0.931 GDIIS STEP HAS LENGTH = 0.000779 RADIUS OF STEP TAKEN= 0.00078 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% NSERCH= 12 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727146033 -0.0084381605 0.0117754143 C 6.0 0.7726921215 0.0073778929 -0.0145400774 H 1.0 -1.1726497209 1.0006213228 0.0280344018 H 1.0 -1.1783959475 -0.5264015389 -0.8513950756 H 1.0 -1.1361710904 -0.5115592237 0.9027280459 H 1.0 1.1533692107 -0.1748679432 -1.0145000962 H 1.0 1.1817850856 -0.7448510432 0.6526452852 H 1.0 1.1523301492 0.9696829290 0.3154058798 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9209717 1.5457117 2 STRETCH 3 1 2.0513876 1.0855476 3 BEND 3 1 2 1.9380879 111.0442545 4 STRETCH 4 1 2.0509638 1.0853233 5 BEND 4 1 2 1.9444914 111.4111477 6 TORSION 4 1 2 3 2.1137217 121.1073316 7 STRETCH 5 1 2.0519224 1.0858306 8 BEND 5 1 2 1.9319686 110.6936462 9 TORSION 5 1 2 3 -2.0752454 -118.9028023 10 STRETCH 6 2 2.0510700 1.0853795 11 BEND 6 2 1 1.9440312 111.3847824 12 TORSION 6 2 1 3 -1.7655228 -101.1570044 13 STRETCH 7 2 2.0513251 1.0855145 14 BEND 7 2 1 1.9382461 111.0533218 15 TORSION 7 2 1 3 2.4042797 137.7550801 16 STRETCH 8 2 2.0519157 1.0858270 17 BEND 8 2 1 1.9320596 110.6988618 18 TORSION 8 2 1 3 0.3281972 18.8043130 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5457117 H 1 1.0855476 2 111.0442545 H 1 1.0853233 2 111.4111477 3 121.1073316 0 H 1 1.0858306 2 110.6936462 3 -118.9028023 0 H 2 1.0853795 1 111.3847824 3 -101.1570044 0 H 2 1.0855145 1 111.0533218 3 137.7550801 0 H 2 1.0858270 1 110.6988618 3 18.8043130 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5457117 * 1.0855476 * 1.0853233 * 2 C 1.5457117 * 0.0000000 2.1846510 * 2.1890618 * 3 H 1.0855476 * 2.1846510 * 0.0000000 1.7621657 * 4 H 1.0853233 * 2.1890618 * 1.7621657 * 0.0000000 5 H 1.0858306 * 2.1804668 * 1.7473150 * 1.7546940 * 6 H 2.1887757 * 1.0853795 * 2.8069587 * 2.3637487 * 7 H 2.1847396 * 1.0855145 * 2.9966941 * 2.8071894 * 8 H 2.1805297 * 1.0858270 * 2.3428766 * 3.0053248 H H H H 1 C 1.0858306 * 2.1887757 * 2.1847396 * 2.1805297 * 2 C 2.1804668 * 1.0853795 * 1.0855145 * 1.0858270 * 3 H 1.7473150 * 2.8069587 * 2.9966941 * 2.3428766 * 4 H 1.7546940 * 2.3637487 * 2.8071894 * 3.0053248 5 H 0.0000000 3.0051821 2.3430509 * 2.7885953 * 6 H 3.0051821 0.0000000 1.7621186 * 1.7546076 * 7 H 2.3430509 * 1.7621186 * 0.0000000 1.7476340 * 8 H 2.7885953 * 1.7546076 * 1.7476340 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07862232E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 301.26%, TOTAL = 95.56% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302572322 -78.302572322 0.000068638 0.000038837 0.000000000 1.000000000 2 1 0 -78.302572341 -0.000000019 0.000032227 0.000012945 0.000000000 1.000000000 3 2 0 -78.302572343 -0.000000002 0.000001140 0.000000947 0.000000000 1.000000000 4 3 0 -78.302572343 0.000000000 0.000000450 0.000000195 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3025723430 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% NSERCH= 12 ENERGY= -78.3025723 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000470 0.0005233 -0.0033541 2 C 6.0 0.0000072 -0.0025708 -0.0019274 3 H 1.0 0.0000484 -0.0000291 0.0030555 4 H 1.0 -0.0000142 -0.0000146 0.0000438 5 H 1.0 0.0000019 0.0000362 0.0000094 6 H 1.0 -0.0000055 0.0000380 -0.0000275 7 H 1.0 0.0000108 0.0020123 0.0022269 8 H 1.0 -0.0000015 0.0000048 -0.0000265 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5457117 0.0000015 2 STRETCH 3 1 1.0855476 0.0000009 3 BEND 3 1 2 111.0442545 0.0000079 4 STRETCH 4 1 1.0853233 -0.0000225 5 BEND 4 1 2 111.4111477 0.0000513 6 TORSION 4 1 2 3 121.1073316 0.0000660 7 STRETCH 5 1 1.0858306 -0.0000097 8 BEND 5 1 2 110.6936462 0.0000029 9 TORSION 5 1 2 3 -118.9028023 0.0000693 10 STRETCH 6 2 1.0853795 0.0000170 11 BEND 6 2 1 111.3847824 -0.0000240 12 TORSION 6 2 1 3 -101.1570044 0.0000812 13 STRETCH 7 2 1.0855145 -0.0000217 14 BEND 7 2 1 111.0533218 0.0000027 15 TORSION 7 2 1 3 137.7550801 -0.0057457 16 STRETCH 8 2 1.0858270 -0.0000043 17 BEND 8 2 1 110.6988618 0.0000012 18 TORSION 8 2 1 3 18.8043130 -0.0000510 MAXIMUM GRADIENT = 0.0000812 RMS GRADIENT = 0.0000358 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000001097 PREDICTED ENERGY CHANGE WAS -0.0000000679 RATIO= 1.616 GDIIS STEP HAS LENGTH = 0.001018 RADIUS OF STEP TAKEN= 0.00102 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% NSERCH= 13 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727228065 -0.0084238395 0.0118464475 C 6.0 0.7726917694 0.0074033646 -0.0145692291 H 1.0 -1.1727712004 1.0005985321 0.0279585101 H 1.0 -1.1781387201 -0.5261296563 -0.8516383672 H 1.0 -1.1362429087 -0.5119724405 0.9025224288 H 1.0 1.1533572208 -0.1752964395 -1.0144421611 H 1.0 1.1817310213 -0.7447605800 0.6527686364 H 1.0 1.1524341403 0.9697112819 0.3152507170 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9209900 1.5457214 2 STRETCH 3 1 2.0513971 1.0855526 3 BEND 3 1 2 1.9381892 111.0500611 4 STRETCH 4 1 2.0510167 1.0853513 5 BEND 4 1 2 1.9441586 111.3920839 6 TORSION 4 1 2 3 2.1131619 121.0752587 7 STRETCH 5 1 2.0519082 1.0858231 8 BEND 5 1 2 1.9320933 110.7007941 9 TORSION 5 1 2 3 -2.0759270 -118.9418536 10 STRETCH 6 2 2.0510549 1.0853715 11 BEND 6 2 1 1.9440788 111.3875091 12 TORSION 6 2 1 3 -1.7658159 -101.1737985 13 STRETCH 7 2 2.0513789 1.0855430 14 BEND 7 2 1 1.9381327 111.0468236 15 TORSION 7 2 1 3 2.4042797 137.7550801 16 STRETCH 8 2 2.0519171 1.0858278 17 BEND 8 2 1 1.9321495 110.7040131 18 TORSION 8 2 1 3 0.3282767 18.8088679 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5457214 H 1 1.0855526 2 111.0500611 H 1 1.0853513 2 111.3920839 3 121.0752587 0 H 1 1.0858231 2 110.7007941 3 -118.9418536 0 H 2 1.0853715 1 111.3875091 3 -101.1737985 0 H 2 1.0855430 1 111.0468236 3 137.7550801 0 H 2 1.0858278 1 110.7040131 3 18.8088679 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5457214 * 1.0855526 * 1.0853513 * 2 C 1.5457214 * 0.0000000 2.1847360 * 2.1888540 * 3 H 1.0855526 * 2.1847360 * 0.0000000 1.7619927 * 4 H 1.0853513 * 2.1888540 * 1.7619927 * 0.0000000 5 H 1.0858231 * 2.1805595 * 1.7475890 * 1.7547181 * 6 H 2.1888122 * 1.0853715 * 2.8071697 * 2.3633583 * 7 H 2.1846883 * 1.0855430 * 2.9967227 * 2.8071382 * 8 H 2.1806035 * 1.0858278 * 2.3430900 * 3.0051190 H H H H 1 C 1.0858231 * 2.1888122 * 2.1846883 * 2.1806035 * 2 C 2.1805595 * 1.0853715 * 1.0855430 * 1.0858278 * 3 H 1.7475890 * 2.8071697 * 2.9967227 * 2.3430900 * 4 H 1.7547181 * 2.3633583 * 2.8071382 * 3.0051190 5 H 0.0000000 3.0050579 2.3429832 * 2.7889635 * 6 H 3.0050579 0.0000000 1.7620120 * 1.7547441 * 7 H 2.3429832 * 1.7620120 * 0.0000000 1.7476242 * 8 H 2.7889635 * 1.7547441 * 1.7476242 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 1726.70%, TOTAL = 95.58% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07861214E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302572378 -78.302572378 0.000117657 0.000059399 0.000000000 1.000000000 2 1 0 -78.302572414 -0.000000036 0.000055066 0.000019654 0.000000000 1.000000000 3 2 0 -78.302572418 -0.000000004 0.000001709 0.000000712 0.000000000 1.000000000 4 3 0 -78.302572418 0.000000000 0.000000607 0.000000164 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3025724185 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 254.02%, TOTAL = 95.58% NSERCH= 13 ENERGY= -78.3025724 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000555 0.0005464 -0.0032015 2 C 6.0 -0.0000046 -0.0025161 -0.0020063 3 H 1.0 0.0000406 -0.0000238 0.0029911 4 H 1.0 -0.0000023 -0.0000042 0.0000094 5 H 1.0 0.0000085 0.0000025 -0.0000037 6 H 1.0 -0.0000011 0.0000054 -0.0000155 7 H 1.0 0.0000180 0.0019887 0.0022294 8 H 1.0 -0.0000037 0.0000010 -0.0000031 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5457214 -0.0000002 2 STRETCH 3 1 1.0855526 0.0000073 3 BEND 3 1 2 111.0500611 0.0000179 4 STRETCH 4 1 1.0853513 -0.0000046 5 BEND 4 1 2 111.3920839 0.0000093 6 TORSION 4 1 2 3 121.0752587 0.0000159 7 STRETCH 5 1 1.0858231 -0.0000070 8 BEND 5 1 2 110.7007941 -0.0000134 9 TORSION 5 1 2 3 -118.9418536 0.0000008 10 STRETCH 6 2 1.0853715 0.0000129 11 BEND 6 2 1 111.3875091 -0.0000121 12 TORSION 6 2 1 3 -101.1737985 0.0000157 13 STRETCH 7 2 1.0855430 -0.0000006 14 BEND 7 2 1 111.0468236 0.0000011 15 TORSION 7 2 1 3 137.7550801 -0.0057197 16 STRETCH 8 2 1.0858278 -0.0000014 17 BEND 8 2 1 110.7040131 -0.0000069 18 TORSION 8 2 1 3 18.8088679 -0.0000065 MAXIMUM GRADIENT = 0.0000179 RMS GRADIENT = 0.0000095 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7727228065 -0.0084238395 0.0118464475 C 6.0 0.7726917694 0.0074033646 -0.0145692291 H 1.0 -1.1727712004 1.0005985321 0.0279585101 H 1.0 -1.1781387201 -0.5261296563 -0.8516383672 H 1.0 -1.1362429087 -0.5119724405 0.9025224288 H 1.0 1.1533572208 -0.1752964395 -1.0144421611 H 1.0 1.1817310213 -0.7447605800 0.6527686364 H 1.0 1.1524341403 0.9697112819 0.3152507170 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9209900 1.5457214 2 STRETCH 3 1 2.0513971 1.0855526 3 BEND 3 1 2 1.9381892 111.0500611 4 STRETCH 4 1 2.0510167 1.0853513 5 BEND 4 1 2 1.9441586 111.3920839 6 TORSION 4 1 2 3 2.1131619 121.0752587 7 STRETCH 5 1 2.0519082 1.0858231 8 BEND 5 1 2 1.9320933 110.7007941 9 TORSION 5 1 2 3 -2.0759270 -118.9418536 10 STRETCH 6 2 2.0510549 1.0853715 11 BEND 6 2 1 1.9440788 111.3875091 12 TORSION 6 2 1 3 -1.7658159 -101.1737985 13 STRETCH 7 2 2.0513789 1.0855430 14 BEND 7 2 1 1.9381327 111.0468236 15 TORSION 7 2 1 3 2.4042797 137.7550801 16 STRETCH 8 2 2.0519171 1.0858278 17 BEND 8 2 1 1.9321495 110.7040131 18 TORSION 8 2 1 3 0.3282767 18.8088679 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5457214 H 1 1.0855526 2 111.0500611 H 1 1.0853513 2 111.3920839 3 121.0752587 0 H 1 1.0858231 2 110.7007941 3 -118.9418536 0 H 2 1.0853715 1 111.3875091 3 -101.1737985 0 H 2 1.0855430 1 111.0468236 3 137.7550801 0 H 2 1.0858278 1 110.7040131 3 18.8088679 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5457214 * 1.0855526 * 1.0853513 * 2 C 1.5457214 * 0.0000000 2.1847360 * 2.1888540 * 3 H 1.0855526 * 2.1847360 * 0.0000000 1.7619927 * 4 H 1.0853513 * 2.1888540 * 1.7619927 * 0.0000000 5 H 1.0858231 * 2.1805595 * 1.7475890 * 1.7547181 * 6 H 2.1888122 * 1.0853715 * 2.8071697 * 2.3633583 * 7 H 2.1846883 * 1.0855430 * 2.9967227 * 2.8071382 * 8 H 2.1806035 * 1.0858278 * 2.3430900 * 3.0051190 H H H H 1 C 1.0858231 * 2.1888122 * 2.1846883 * 2.1806035 * 2 C 2.1805595 * 1.0853715 * 1.0855430 * 1.0858278 * 3 H 1.7475890 * 2.8071697 * 2.9967227 * 2.3430900 * 4 H 1.7547181 * 2.3633583 * 2.8071382 * 3.0051190 5 H 0.0000000 3.0050579 2.3429832 * 2.7889635 * 6 H 3.0050579 0.0000000 1.7620120 * 1.7547441 * 7 H 2.3429832 * 1.7620120 * 0.0000000 1.7476242 * 8 H 2.7889635 * 1.7547441 * 1.7476242 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1736262441 ELECTRONIC ENERGY = -120.4761986626 TOTAL ENERGY = -78.3025724185 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0345 -11.0341 -0.9784 -0.8134 -0.5717 A A A A A 1 C 1 S 0.698020 0.704799 0.165336 -0.145599 -0.000808 2 C 1 S 0.030557 0.022892 -0.455039 0.436925 0.003012 3 C 1 X 0.002556 -0.003338 -0.055829 -0.147988 -0.006669 4 C 1 Y 0.000026 -0.000035 -0.000666 -0.001698 -0.145260 5 C 1 Z 0.000018 0.000117 -0.000334 0.004066 -0.371891 6 C 2 S -0.704078 0.698747 0.165335 0.145601 -0.000808 7 C 2 S -0.030753 0.022628 -0.455036 -0.436932 0.003012 8 C 2 X 0.002526 0.003362 0.055803 -0.148011 -0.003245 9 C 2 Y -0.000015 0.000074 -0.000199 -0.002658 -0.135329 10 C 2 Z -0.000090 -0.000014 -0.001987 0.001493 -0.375655 11 H 3 S -0.005024 -0.004918 -0.112502 0.168744 -0.114573 12 H 4 S -0.005014 -0.004917 -0.112176 0.169027 0.310677 13 H 5 S -0.005028 -0.004925 -0.112676 0.168748 -0.195991 14 H 6 S 0.005056 -0.004873 -0.112172 -0.169018 0.310721 15 H 7 S 0.005066 -0.004875 -0.112506 -0.168746 -0.114835 16 H 8 S 0.005070 -0.004882 -0.112672 -0.168751 -0.195753 6 7 8 9 10 -0.5700 -0.4711 -0.4602 -0.4577 0.6361 A A A A A 1 C 1 S -0.000269 0.022453 -0.000324 -0.000692 0.003723 2 C 1 S 0.000915 -0.095384 0.001075 0.002900 -0.021751 3 C 1 X -0.006947 -0.539810 -0.006817 0.003357 -0.006279 4 C 1 Y 0.375278 0.001750 -0.143084 0.380453 -0.649254 5 C 1 Z -0.137819 0.008774 -0.382872 -0.152430 0.302274 6 C 2 S 0.000267 0.022448 0.000298 -0.000692 -0.003720 7 C 2 S -0.000904 -0.095363 -0.000964 0.002901 0.021736 8 C 2 X -0.006987 0.539869 0.002745 -0.003585 -0.007679 9 C 2 Y 0.373362 -0.000129 0.145035 -0.386418 -0.687733 10 C 2 Z -0.142994 -0.004367 0.382218 0.136455 0.199601 11 H 3 S 0.295480 0.150353 -0.133815 0.360371 0.651363 12 H 4 S -0.054237 0.143308 0.382198 -0.063235 -0.074695 13 H 5 S -0.241320 0.137129 -0.249995 -0.305804 -0.567997 14 H 6 S 0.053962 0.142897 -0.382288 -0.063705 0.073912 15 H 7 S -0.295394 0.150510 0.133205 0.360512 -0.651001 16 H 8 S 0.241532 0.137395 0.250228 -0.305469 0.568444 11 12 13 14 15 0.6402 0.6808 0.7362 0.7872 0.8054 A A A A A 1 C 1 S 0.001768 -0.104182 0.149343 -0.172948 0.001422 2 C 1 S -0.011444 0.599514 -0.967824 1.105812 -0.009198 3 C 1 X 0.017275 0.968627 0.444101 -0.250108 -0.011324 4 C 1 Y 0.287293 -0.009866 -0.005900 -0.050599 0.786303 5 C 1 Z 0.658544 -0.023416 -0.017881 -0.085266 -0.328653 6 C 2 S 0.001698 0.104142 0.149434 0.172893 0.001260 7 C 2 S -0.011037 -0.599257 -0.968381 -1.105446 -0.008159 8 C 2 X -0.000022 0.969084 -0.444234 -0.247410 0.010575 9 C 2 Y 0.216937 -0.000464 -0.003375 0.019638 -0.808228 10 C 2 Z 0.685222 0.002077 -0.006899 0.103500 0.270530 11 H 3 S -0.264848 0.059247 0.530085 -0.502943 -0.637793 12 H 4 S 0.708992 0.029556 0.513443 -0.631557 0.087425 13 H 5 S -0.428299 0.032858 0.520052 -0.497334 0.566048 14 H 6 S 0.709144 -0.029254 0.513716 0.631422 0.087079 15 H 7 S -0.265575 -0.059640 0.530242 0.502237 -0.638347 16 H 8 S -0.427689 -0.033174 0.520163 0.497592 0.565582 16 0.8102 A 1 C 1 S -0.023138 2 C 1 S 0.148168 3 C 1 X -0.002885 4 C 1 Y 0.345033 5 C 1 Z 0.776310 6 C 2 S 0.023156 7 C 2 S -0.148291 8 C 2 X -0.023985 9 C 2 Y -0.251801 10 C 2 Z -0.810923 11 H 3 S -0.359312 12 H 4 S 0.624222 13 H 5 S -0.469964 14 H 6 S -0.624063 15 H 7 S 0.359184 16 H 8 S 0.470112 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1699949374 TWO ELECTRON ENERGY = 67.6937962748 NUCLEAR REPULSION ENERGY = 42.1736262441 ------------------ TOTAL ENERGY = -78.3025724185 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.6937962748 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8463012057 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1736262441 ------------------ TOTAL POTENTIAL ENERGY = -155.9788786868 TOTAL KINETIC ENERGY = 77.6763062683 VIRIAL RATIO (V/T) = 2.0080625120 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 0.992737 1.010241 0.719147 0.577605 0.556845 2 1.010042 0.992936 0.719140 0.577605 0.556823 3 -0.000459 -0.000534 0.093709 0.140611 0.039618 4 -0.000459 -0.000533 0.093007 0.141077 0.288829 5 -0.000459 -0.000535 0.094143 0.140710 0.114726 6 -0.000467 -0.000525 0.093003 0.141064 0.288914 7 -0.000468 -0.000525 0.093715 0.140612 0.039799 8 -0.000467 -0.000526 0.094136 0.140715 0.114446 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.557309 0.836669 0.462539 0.463613 2 0.557371 0.836677 0.462606 0.463498 3 0.260007 0.059405 0.042315 0.306396 4 0.008684 0.054117 0.346458 0.009598 5 0.173936 0.049802 0.148625 0.220503 6 0.008596 0.053819 0.346638 0.009740 7 0.259854 0.059523 0.041924 0.306632 8 0.174243 0.049987 0.148894 0.220021 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18229 1.01199 3 C 1 X 0.96228 0.99809 4 C 1 Y 1.02002 1.04520 5 C 1 Z 1.02010 1.04529 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18229 1.01200 8 C 2 X 0.96227 0.99808 9 C 2 Y 1.02093 1.04629 10 C 2 Z 1.01920 1.04420 11 H 3 S 0.94107 0.97137 12 H 4 S 0.94078 0.97112 13 H 5 S 0.94145 0.97164 14 H 6 S 0.94078 0.97112 15 H 7 S 0.94107 0.97136 16 H 8 S 0.94145 0.97164 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7221596 2 0.3593366 4.7221519 3 0.3853191 -0.0201633 0.6239914 4 0.3855166 -0.0199872 -0.0218627 0.6225516 5 0.3848240 -0.0202973 -0.0226956 -0.0222258 0.6253731 6 -0.0199898 0.3855111 0.0007686 -0.0056036 0.0016205 7 -0.0201659 0.3853230 0.0016469 0.0007686 -0.0059369 8 -0.0202946 0.3848250 -0.0059355 0.0016202 0.0007901 6 7 8 6 0.6225609 7 -0.0218614 0.6239855 8 -0.0222247 -0.0226941 0.6253624 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176706 -0.176706 6.085878 -0.085878 2 C 6.176700 -0.176700 6.085873 -0.085873 3 H 0.941069 0.058931 0.971366 0.028634 4 H 0.940778 0.059222 0.971116 0.028884 5 H 0.941452 0.058548 0.971644 0.028356 6 H 0.940782 0.059218 0.971118 0.028882 7 H 0.941066 0.058934 0.971364 0.028636 8 H 0.941449 0.058551 0.971641 0.028359 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.546 1.005 1 3 1.086 0.985 1 4 1.085 0.985 1 5 1.086 0.985 2 6 1.085 0.985 2 7 1.086 0.985 2 8 1.086 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.996 0.996 0.000 5 H 0.997 0.997 0.000 6 H 0.996 0.996 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000105 0.002904 0.007750 0.008277 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3025724185 -5.547502173E-05 5.463859767E-04-3.201483007E-03-4.552231984E-06-2.516057242E-03 -2.006256147E-03 4.062618408E-05-2.381581261E-05 2.991145679E-03-2.302352536E-06 -4.176768513E-06 9.427453812E-06 8.519956622E-06 2.547827440E-06-3.658195211E-06 -1.116418832E-06 5.446414495E-06-1.545785201E-05 1.800701971E-05 1.988664067E-03 2.229418696E-03-3.707134314E-06 1.005537652E-06-3.136628324E-06 1.052749009E-04 2.903500782E-03 7.750188618E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 77.74833 COORD 2= 0.00000 HAS ENERGY VALUE -78.3025724185 C -0.7727228065 -0.0084238395 0.0118464475 C 0.7726917694 0.0074033646 -0.0145692291 H -1.1727712004 1.0005985321 0.0279585101 H -1.1781387201 -0.5261296563 -0.8516383672 H -1.1362429087 -0.5119724405 0.9025224288 H 1.1533572208 -0.1752964395 -1.0144421611 H 1.1817310213 -0.7447605800 0.6527686364 H 1.1524341403 0.9697112819 0.3152507170 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.19240285 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.09745378 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00328404 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00003539 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869451 15 TORSION 7 2 1 3 2.4577081 140.8163040 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7671510079 -0.0010936501 -0.0020726023 C 6.0 0.7615656950 0.0732461597 0.0563813216 H 1.0 -1.2284171855 0.9085212176 0.4470294927 H 1.0 -1.1228762722 -0.0814003870 -1.0551306047 H 1.0 -1.1453625010 -0.8883885798 0.5560151900 H 1.0 1.2228260897 -0.8365769455 -0.3923047060 H 1.0 1.2005560473 -0.9218039152 0.2994525304 H 1.0 1.1397771881 0.9605410894 -0.5017064706 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869451 15 TORSION 7 2 1 3 2.4577081 140.8163040 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869451 3 140.8163040 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06018151E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9100 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -77.802808861 -77.802808861 0.268952698 0.142745202 0.000000000 1.000000000 2 1 0 -77.965809552 -0.163000691 0.268879439 0.049208948 0.000000000 1.000000000 3 2 0 -78.009345300 -0.043535748 0.035398006 0.012403660 0.000000000 1.000000000 4 3 0 -78.011611991 -0.002266691 0.028143450 0.005089055 0.000000000 1.000000000 5 4 0 -78.012249628 -0.000637636 0.004576738 0.001336387 0.000000000 1.000000000 6 5 0 -78.012283205 -0.000033577 0.005778217 0.000678440 0.000000000 1.000000000 7 6 0 -78.012300686 -0.000017481 0.001035421 0.000299009 0.000000000 1.000000000 8 7 0 -78.012301618 -0.000000932 0.000379997 0.000107952 0.000000000 1.000000000 9 8 0 -78.012301787 -0.000000169 0.000057327 0.000020486 0.000000000 1.000000000 10 9 0 -78.012301793 -0.000000005 0.000030735 0.000007009 0.000000000 1.000000000 11 10 0 -78.012301793 -0.000000001 0.000003678 0.000001255 0.000000000 1.000000000 12 11 0 -78.012301793 0.000000000 0.000000927 0.000000340 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.0123017932 AFTER 12 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 174.96%, TOTAL = 95.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% NSERCH= 0 ENERGY= -78.0123018 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0104519 0.0183880 0.0092610 2 C 6.0 0.0506850 -0.0660595 0.0019535 3 H 1.0 -0.0134950 0.0187015 0.0084340 4 H 1.0 0.0018899 -0.0023756 -0.0205563 5 H 1.0 -0.0049873 -0.0192291 0.0114084 6 H 1.0 0.0093256 0.0101694 0.2960359 7 H 1.0 -0.0317175 0.0013606 -0.2741290 8 H 1.0 -0.0221526 0.0390447 -0.0324075 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 0.0050511 2 STRETCH 3 1 1.1143870 0.0242498 3 BEND 3 1 2 110.9854990 0.0080184 4 STRETCH 4 1 1.1144150 0.0189924 5 BEND 4 1 2 110.9869450 -0.0175680 6 TORSION 4 1 2 3 119.9932530 0.0023861 7 STRETCH 5 1 1.1143600 0.0227171 8 BEND 5 1 2 110.9948120 -0.0060076 9 TORSION 5 1 2 3 -120.0061940 -0.0014943 10 STRETCH 6 2 1.1143870 -0.1236356 11 BEND 6 2 1 110.9854990 0.1474578 12 TORSION 6 2 1 3 179.9743770 -0.5113601 13 STRETCH 7 2 1.1144150 -0.0735009 14 BEND 7 2 1 110.9869451 -0.0354761 15 TORSION 7 2 1 3 140.8163040 0.5219547 16 STRETCH 8 2 1.1143600 0.0398005 17 BEND 8 2 1 110.9948120 -0.0805509 18 TORSION 8 2 1 3 -59.9938060 -0.0083953 MAXIMUM GRADIENT = 0.5113601 RMS GRADIENT = 0.1323358 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 2.237534 TRIM/QA LAMBDA FOR NON-TS MODES = -1.61847872 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01269007 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00009750 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7663687237 -0.0039819500 -0.0038262458 C 6.0 0.7600948587 0.0734535436 0.0717155720 H 1.0 -1.2262772409 0.9214901197 0.3951867971 H 1.0 -1.1163866901 -0.1310225823 -1.0487190137 H 1.0 -1.1536187747 -0.8586384951 0.5858244674 H 1.0 1.1609181369 -0.7570381111 -0.6119757868 H 1.0 1.2232929706 -0.9180230021 0.3704211893 H 1.0 1.1867734361 0.9160457587 -0.4990841862 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8918329 1.5302921 2 STRETCH 3 1 2.0934428 1.1078022 3 BEND 3 1 2 1.9327069 110.7359509 4 STRETCH 4 1 2.0961934 1.1092578 5 BEND 4 1 2 1.9466302 111.5336932 6 TORSION 4 1 2 3 2.0930003 119.9200843 7 STRETCH 5 1 2.0941784 1.1081915 8 BEND 5 1 2 1.9404881 111.1817778 9 TORSION 5 1 2 3 -2.0937035 -119.9603722 10 STRETCH 6 2 2.1693279 1.1479589 11 BEND 6 2 1 1.8569666 106.3963481 12 TORSION 6 2 1 3 -2.8683626 -164.3450732 13 STRETCH 7 2 2.1436553 1.1343735 14 BEND 7 2 1 1.9563575 112.0910251 15 TORSION 7 2 1 3 2.4577081 140.8163040 16 STRETCH 8 2 2.0854124 1.1035527 17 BEND 8 2 1 1.9809784 113.5016989 18 TORSION 8 2 1 3 -1.0425963 -59.7363682 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5302921 H 1 1.1078022 2 110.7359509 H 1 1.1092578 2 111.5336932 3 119.9200843 0 H 1 1.1081915 2 111.1817778 3 -119.9603722 0 H 2 1.1479589 1 106.3963481 3 -164.3450732 0 H 2 1.1343735 1 112.0910251 3 140.8163040 0 H 2 1.1035527 1 113.5016989 3 -59.7363682 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5302921 * 1.1078022 * 1.1092578 * 2 C 1.5302921 * 0.0000000 2.1839125 * 2.1950779 * 3 H 1.1078022 * 2.1839125 * 0.0000000 1.7901740 * 4 H 1.1092578 * 2.1950779 * 1.7901740 * 0.0000000 5 H 1.1081915 * 2.1898410 * 1.7917812 * 1.7895652 * 6 H 2.1567045 * 1.1479589 * 3.0871565 2.4018238 * 7 H 2.2213252 * 1.1343735 * 3.0634647 2.8473548 * 8 H 2.2150611 * 1.1035527 * 2.5734342 * 2.5890147 * H H H H 1 C 1.1081915 * 2.1567045 * 2.2213252 * 2.2150611 * 2 C 2.1898410 * 1.1479589 * 1.1343735 * 1.1035527 * 3 H 1.7917812 * 3.0871565 3.0634647 2.5734342 * 4 H 1.7895652 * 2.4018238 * 2.8473548 * 2.5890147 * 5 H 0.0000000 2.6080892 * 2.3873907 * 3.1311287 6 H 2.6080892 * 0.0000000 0.9974520 * 1.6770875 * 7 H 2.3873907 * 0.9974520 * 0.0000000 2.0300693 * 8 H 3.1311287 1.6770875 * 2.0300693 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05522557E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9104 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 255.63%, TOTAL = 95.55% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.109717733 -78.109717733 0.107600428 0.030258552 0.000000000 1.000000000 2 1 0 -78.122453710 -0.012735977 0.091692221 0.013242027 0.000000000 1.000000000 3 2 0 -78.125434518 -0.002980808 0.003296523 0.001452523 0.000000000 1.000000000 4 3 0 -78.125454165 -0.000019647 0.001148273 0.000394675 0.000000000 1.000000000 5 4 0 -78.125455893 -0.000001728 0.000122905 0.000043080 0.000000000 1.000000000 6 5 0 -78.125455919 -0.000000026 0.000024616 0.000010625 0.000000000 1.000000000 7 6 0 -78.125455920 -0.000000001 0.000008485 0.000002230 0.000000000 1.000000000 8 7 0 -78.125455920 0.000000000 0.000000845 0.000000483 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1254559200 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 246.79%, TOTAL = 95.57% NSERCH= 1 ENERGY= -78.1254559 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0185830 0.0027511 0.0002433 2 C 6.0 -0.0139570 0.0775140 0.0671922 3 H 1.0 -0.0080319 0.0156217 0.0054014 4 H 1.0 -0.0016463 -0.0038656 -0.0172678 5 H 1.0 -0.0057125 -0.0151187 0.0093660 6 H 1.0 0.0434289 -0.0293172 0.1077350 7 H 1.0 -0.0179977 -0.0567340 -0.1280649 8 H 1.0 -0.0146665 0.0091486 -0.0446052 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5302921 -0.0030419 2 STRETCH 3 1 1.1078022 0.0183306 3 BEND 3 1 2 110.7359509 0.0010397 4 STRETCH 4 1 1.1092578 0.0172280 5 BEND 4 1 2 111.5336932 -0.0081875 6 TORSION 4 1 2 3 119.9200843 0.0037854 7 STRETCH 5 1 1.1081915 0.0186395 8 BEND 5 1 2 111.1817778 -0.0016486 9 TORSION 5 1 2 3 -119.9603722 -0.0018309 10 STRETCH 6 2 1.1479589 -0.0277906 11 BEND 6 2 1 106.3963481 0.1243705 12 TORSION 6 2 1 3 -164.3450732 -0.2111394 13 STRETCH 7 2 1.1343735 0.0085159 14 BEND 7 2 1 112.0910251 -0.0702099 15 TORSION 7 2 1 3 140.8163040 0.2723314 16 STRETCH 8 2 1.1035527 0.0243861 17 BEND 8 2 1 113.5016989 -0.0593376 18 TORSION 8 2 1 3 -59.7363682 -0.0568648 MAXIMUM GRADIENT = 0.2111394 RMS GRADIENT = 0.0642259 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.1131541268 PREDICTED ENERGY CHANGE WAS -0.1570433645 RATIO= 0.721 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.993464 TRIM/QA LAMBDA FOR NON-TS MODES = -0.51703345 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01135175 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002697 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000005 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7676724282 -0.0077226494 -0.0079028026 C 6.0 0.7620230496 0.0673041081 0.0772221325 H 1.0 -1.2240526748 0.9260928938 0.3406970356 H 1.0 -1.1138576462 -0.1728045541 -1.0363535498 H 1.0 -1.1596113095 -0.8223238598 0.6119139319 H 1.0 0.9783573579 -0.7133455308 -0.7354803570 H 1.0 1.3272807715 -0.8312600404 0.4065813363 H 1.0 1.2591496857 0.9042149247 -0.4127317393 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8986474 1.5338981 2 STRETCH 3 1 2.0716572 1.0962738 3 BEND 3 1 2 1.9346195 110.8455329 4 STRETCH 4 1 2.0742335 1.0976371 5 BEND 4 1 2 1.9539866 111.9551883 6 TORSION 4 1 2 3 2.0869733 119.5747626 7 STRETCH 5 1 2.0712674 1.0960675 8 BEND 5 1 2 1.9407543 111.1970286 9 TORSION 5 1 2 3 -2.0909459 -119.8023741 10 STRETCH 6 2 2.1684142 1.1474754 11 BEND 6 2 1 1.6864872 96.6285984 12 TORSION 6 2 1 3 -2.7073124 -155.1175726 13 STRETCH 7 2 2.1004128 1.1114906 14 BEND 7 2 1 2.0760931 118.9513714 15 TORSION 7 2 1 3 2.4577081 140.8163040 16 STRETCH 8 2 2.0593762 1.0897749 17 BEND 8 2 1 2.0572982 117.8745044 18 TORSION 8 2 1 3 -0.9393508 -53.8208356 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5338981 H 1 1.0962738 2 110.8455329 H 1 1.0976371 2 111.9551883 3 119.5747626 0 H 1 1.0960675 2 111.1970286 3 -119.8023741 0 H 2 1.1474754 1 96.6285984 3 -155.1175726 0 H 2 1.1114906 1 118.9513714 3 140.8163040 0 H 2 1.0897749 1 117.8745044 3 -53.8208356 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5338981 * 1.0962738 * 1.0976371 * 2 C 1.5338981 * 0.0000000 2.1797784 * 2.1946825 * 3 H 1.0962738 * 2.1797784 * 0.0000000 1.7652158 * 4 H 1.0976371 * 2.1946825 * 1.7652158 * 0.0000000 5 H 1.0960675 * 2.1840357 * 1.7705006 * 1.7722174 * 6 H 2.0188840 * 1.1474754 * 2.9489873 * 2.1817591 * 7 H 2.2888512 * 1.1114906 * 3.0986985 2.9111478 * 8 H 2.2590982 * 1.0897749 * 2.5950776 * 2.6795595 * H H H H 1 C 1.0960675 * 2.0188840 * 2.2888512 * 2.2590982 * 2 C 2.1840357 * 1.1474754 * 1.1114906 * 1.0897749 * 3 H 1.7705006 * 2.9489873 * 3.0986985 2.5950776 * 4 H 1.7722174 * 2.1817591 * 2.9111478 * 2.6795595 * 5 H 0.0000000 2.5294777 * 2.4953704 * 3.1434439 6 H 2.5294777 * 0.0000000 1.1999818 * 1.6731745 * 7 H 2.4953704 * 1.1999818 * 0.0000000 1.9203617 * 8 H 3.1434439 1.6731745 * 1.9203617 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06611802E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9104 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.179323731 -78.179323731 0.075837383 0.025237197 0.000000000 1.000000000 2 1 0 -78.186435304 -0.007111573 0.043046419 0.008657082 0.000000000 1.000000000 3 2 0 -78.187462461 -0.001027157 0.001365109 0.000459953 0.000000000 1.000000000 4 3 0 -78.187466257 -0.000003796 0.000680163 0.000155644 0.000000000 1.000000000 5 4 0 -78.187466670 -0.000000413 0.000106599 0.000035617 0.000000000 1.000000000 6 5 0 -78.187466677 -0.000000007 0.000012904 0.000005736 0.000000000 1.000000000 7 6 0 -78.187466677 0.000000000 0.000003624 0.000000763 0.000000000 1.000000000 8 7 0 -78.187466677 0.000000000 0.000000329 0.000000156 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1874666774 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 150.80%, TOTAL = 95.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% NSERCH= 2 ENERGY= -78.1874667 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0173446 -0.0144395 -0.0236462 2 C 6.0 -0.0264666 0.1151712 0.1125792 3 H 1.0 -0.0012199 0.0079338 0.0005626 4 H 1.0 -0.0041212 -0.0027799 -0.0089510 5 H 1.0 -0.0031380 -0.0062104 0.0046892 6 H 1.0 0.0253788 -0.0442542 0.0467073 7 H 1.0 -0.0044594 -0.0514433 -0.0983684 8 H 1.0 -0.0033183 -0.0039777 -0.0335728 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5338981 -0.0065657 2 STRETCH 3 1 1.0962738 0.0074448 3 BEND 3 1 2 110.8455329 -0.0041052 4 STRETCH 4 1 1.0976371 0.0101047 5 BEND 4 1 2 111.9551883 0.0021573 6 TORSION 4 1 2 3 119.5747626 0.0024684 7 STRETCH 5 1 1.0960675 0.0083894 8 BEND 5 1 2 111.1970286 0.0003099 9 TORSION 5 1 2 3 -119.8023741 -0.0000329 10 STRETCH 6 2 1.1474754 0.0018110 11 BEND 6 2 1 96.6285984 0.0557271 12 TORSION 6 2 1 3 -155.1175726 -0.1382599 13 STRETCH 7 2 1.1114906 0.0101718 14 BEND 7 2 1 118.9513714 -0.0416377 15 TORSION 7 2 1 3 140.8163040 0.2000403 16 STRETCH 8 2 1.0897749 0.0105256 17 BEND 8 2 1 117.8745044 -0.0239679 18 TORSION 8 2 1 3 -53.8208356 -0.0548469 MAXIMUM GRADIENT = 0.1382599 RMS GRADIENT = 0.0394785 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0620107574 PREDICTED ENERGY CHANGE WAS -0.0614178726 RATIO= 1.010 NR STEP HAS LENGTH = 0.701327 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01909016 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00010911 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 874.79%, TOTAL = 95.62% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7776736174 -0.0052151570 -0.0071742826 C 6.0 0.7710548577 0.0356209334 0.0708999055 H 1.0 -1.2441816511 0.9500286385 0.2324603922 H 1.0 -1.0790614372 -0.2578056927 -1.0147067179 H 1.0 -1.1769412183 -0.7367542043 0.6899464869 H 1.0 0.8544673657 -0.5402349957 -0.8559529482 H 1.0 1.4372097971 -0.7062971553 0.4427655938 H 1.0 1.2873155839 0.9290271055 -0.2532828363 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9314051 1.5512328 2 STRETCH 3 1 2.0593205 1.0897455 3 BEND 3 1 2 1.9749649 113.1571537 4 STRETCH 4 1 2.0438401 1.0815536 5 BEND 4 1 2 1.9084201 109.3444152 6 TORSION 4 1 2 3 2.0768855 118.9967730 7 STRETCH 5 1 2.0532388 1.0865272 8 BEND 5 1 2 1.9308345 110.6286685 9 TORSION 5 1 2 3 -2.0945173 -120.0070024 10 STRETCH 6 2 2.0680408 1.0943600 11 BEND 6 2 1 1.5904160 91.1241237 12 TORSION 6 2 1 3 -2.3912812 -137.0103189 13 STRETCH 7 2 2.0110175 1.0641846 14 BEND 7 2 1 2.2449043 128.6235402 15 TORSION 7 2 1 3 2.4577081 140.8163040 16 STRETCH 8 2 2.0438715 1.0815702 17 BEND 8 2 1 2.0751184 118.8955251 18 TORSION 8 2 1 3 -0.6437462 -36.8839408 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5512328 H 1 1.0897455 2 113.1571537 H 1 1.0815536 2 109.3444152 3 118.9967730 0 H 1 1.0865272 2 110.6286685 3 -120.0070024 0 H 2 1.0943600 1 91.1241237 3 -137.0103189 0 H 2 1.0641846 1 128.6235402 3 140.8163040 0 H 2 1.0815702 1 118.8955251 3 -36.8839408 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5512328 * 1.0897455 * 1.0815536 * 2 C 1.5512328 * 0.0000000 2.2188784 * 2.1650800 * 3 H 1.0897455 * 2.2188784 * 0.0000000 1.7440052 * 4 H 1.0815536 * 2.1650800 * 1.7440052 * 0.0000000 5 H 1.0865272 * 2.1850562 * 1.7490143 * 1.7733625 * 6 H 1.9158694 * 1.0943600 * 2.7946121 * 1.9604853 * 7 H 2.3663623 * 1.0641846 * 3.1587187 2.9422765 * 8 H 2.2798154 * 1.0815702 * 2.5777637 * 2.7546467 * H H H H 1 C 1.0865272 * 1.9158694 * 2.3663623 * 2.2798154 * 2 C 2.1850562 * 1.0943600 * 1.0641846 * 1.0815702 * 3 H 1.7490143 * 2.7946121 * 3.1587187 2.5777637 * 4 H 1.7733625 * 1.9604853 * 2.9422765 * 2.7546467 * 5 H 0.0000000 2.5602823 * 2.6259877 * 3.1204279 6 H 2.5602823 * 0.0000000 1.4331208 * 1.6459951 * 7 H 2.6259877 * 1.4331208 * 0.0000000 1.7836023 * 8 H 3.1204279 1.6459951 * 1.7836023 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.61% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08853233E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9093 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.225362377 -78.225362377 0.071776292 0.023559602 0.000000000 1.000000000 2 1 0 -78.235312682 -0.009950305 0.026910001 0.006770992 0.000000000 1.000000000 3 2 0 -78.236192083 -0.000879401 0.001385487 0.000606087 0.000000000 1.000000000 4 3 0 -78.236196540 -0.000004457 0.000379187 0.000170338 0.000000000 1.000000000 5 4 0 -78.236196947 -0.000000407 0.000030215 0.000015607 0.000000000 1.000000000 6 5 0 -78.236196951 -0.000000004 0.000009983 0.000003441 0.000000000 1.000000000 7 6 0 -78.236196951 0.000000000 0.000001084 0.000000545 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2361969514 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 252.94%, TOTAL = 95.59% NSERCH= 3 ENERGY= -78.2361970 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0045284 -0.0165088 -0.0461683 2 C 6.0 -0.0035107 0.0460397 0.1242967 3 H 1.0 -0.0036316 0.0008894 -0.0024824 4 H 1.0 0.0031407 0.0023677 0.0001316 5 H 1.0 0.0030148 0.0022554 0.0031483 6 H 1.0 -0.0119581 -0.0177808 0.0236876 7 H 1.0 0.0023167 -0.0049713 -0.0776884 8 H 1.0 0.0060997 -0.0122913 -0.0249251 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5512328 -0.0044679 2 STRETCH 3 1 1.0897455 0.0017883 3 BEND 3 1 2 113.1571537 0.0067730 4 STRETCH 4 1 1.0815536 -0.0015507 5 BEND 4 1 2 109.3444152 -0.0058288 6 TORSION 4 1 2 3 118.9967730 -0.0042902 7 STRETCH 5 1 1.0865272 -0.0006064 8 BEND 5 1 2 110.6286685 -0.0066127 9 TORSION 5 1 2 3 -120.0070024 0.0070204 10 STRETCH 6 2 1.0943600 -0.0116170 11 BEND 6 2 1 91.1241237 -0.0227254 12 TORSION 6 2 1 3 -137.0103189 -0.0571712 13 STRETCH 7 2 1.0641846 -0.0222312 14 BEND 7 2 1 128.6235402 0.0312716 15 TORSION 7 2 1 3 140.8163040 0.1146987 16 STRETCH 8 2 1.0815702 0.0002295 17 BEND 8 2 1 118.8955251 0.0102741 18 TORSION 8 2 1 3 -36.8839408 -0.0501108 MAXIMUM GRADIENT = 0.0571712 RMS GRADIENT = 0.0213775 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0487302740 PREDICTED ENERGY CHANGE WAS -0.0482833852 RATIO= 1.009 GDIIS STEP HAS LENGTH = 0.610996 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01726688 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00019942 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.57% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7845181754 -0.0044439530 -0.0011273140 C 6.0 0.7830282341 0.0193212196 0.0458774359 H 1.0 -1.2145128519 0.9786715601 0.1286375066 H 1.0 -1.1150714514 -0.3808404190 -0.9512844471 H 1.0 -1.2057675388 -0.6543634878 0.7519080151 H 1.0 0.8829537873 -0.4026261827 -0.9362913048 H 1.0 1.4127047759 -0.7003503970 0.5028894774 H 1.0 1.2574337554 0.9823679347 -0.0286912295 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9639051 1.5684311 2 STRETCH 3 1 2.0425225 1.0808563 3 BEND 3 1 2 1.9608341 112.3475186 4 STRETCH 4 1 2.0297966 1.0741221 5 BEND 4 1 2 1.9170639 109.8396732 6 TORSION 4 1 2 3 2.0898241 119.7380993 7 STRETCH 5 1 2.0413492 1.0802355 8 BEND 5 1 2 1.9583939 112.2077071 9 TORSION 5 1 2 3 -2.1270438 -121.8706316 10 STRETCH 6 2 2.0288656 1.0736294 11 BEND 6 2 1 1.6304807 93.4196632 12 TORSION 6 2 1 3 -2.1196250 -121.4455690 13 STRETCH 7 2 2.0028242 1.0598489 14 BEND 7 2 1 2.2098275 126.6137918 15 TORSION 7 2 1 3 2.4577081 140.8163040 16 STRETCH 8 2 2.0336123 1.0761413 17 BEND 8 2 1 2.0398854 116.8768247 18 TORSION 8 2 1 3 -0.2357234 -13.5059541 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5684311 H 1 1.0808563 2 112.3475186 H 1 1.0741221 2 109.8396732 3 119.7380993 0 H 1 1.0802355 2 112.2077071 3 -121.8706316 0 H 2 1.0736294 1 93.4196632 3 -121.4455690 0 H 2 1.0598489 1 126.6137918 3 140.8163040 0 H 2 1.0761413 1 116.8768247 3 -13.5059541 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5684311 * 1.0808563 * 1.0741221 * 2 C 1.5684311 * 0.0000000 2.2175150 * 2.1811106 * 3 H 1.0808563 * 2.2175150 * 0.0000000 1.7390782 * 4 H 1.0741221 * 2.1811106 * 1.7390782 * 0.0000000 5 H 1.0802355 * 2.2153191 * 1.7479548 * 1.7273984 * 6 H 1.9528296 * 1.0736294 * 2.7278972 * 1.9982003 * 7 H 2.3592599 * 1.0598489 * 3.1402948 2.9336600 * 8 H 2.2680664 * 1.0761413 * 2.4769510 * 2.8876108 * H H H H 1 C 1.0802355 * 1.9528296 * 2.3592599 * 2.2680664 * 2 C 2.2153191 * 1.0736294 * 1.0598489 * 1.0761413 * 3 H 1.7479548 * 2.7278972 * 3.1402948 2.4769510 * 4 H 1.7273984 * 1.9982003 * 2.9336600 * 2.8876108 * 5 H 0.0000000 2.6974331 * 2.6306886 * 3.0586902 6 H 2.6974331 * 0.0000000 1.5622155 * 1.6976990 * 7 H 2.6306886 * 1.5622155 * 0.0000000 1.7715045 * 8 H 3.0586902 1.6976990 * 1.7715045 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.57% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09084419E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9082 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.258512184 -78.258512184 0.077744545 0.029406147 0.000000000 1.000000000 2 1 0 -78.267068275 -0.008556091 0.032882735 0.009053972 0.000000000 1.000000000 3 2 0 -78.267946772 -0.000878497 0.001217838 0.000412211 0.000000000 1.000000000 4 3 0 -78.267948738 -0.000001966 0.000491003 0.000125844 0.000000000 1.000000000 5 4 0 -78.267948895 -0.000000157 0.000030038 0.000012260 0.000000000 1.000000000 6 5 0 -78.267948897 -0.000000002 0.000004044 0.000002005 0.000000000 1.000000000 7 6 0 -78.267948897 0.000000000 0.000001127 0.000000477 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2679488969 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 287.06%, TOTAL = 95.62% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.61% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% NSERCH= 4 ENERGY= -78.2679489 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0111292 -0.0019959 -0.0411629 2 C 6.0 0.0220825 0.0149564 0.0864364 3 H 1.0 -0.0006251 -0.0051136 -0.0026120 4 H 1.0 0.0011968 0.0018840 0.0091085 5 H 1.0 0.0028048 0.0016580 -0.0067232 6 H 1.0 -0.0241544 -0.0105191 0.0229069 7 H 1.0 0.0063576 0.0080229 -0.0531135 8 H 1.0 0.0034671 -0.0088927 -0.0148402 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5684311 0.0090428 2 STRETCH 3 1 1.0808563 -0.0047161 3 BEND 3 1 2 112.3475186 0.0056836 4 STRETCH 4 1 1.0741221 -0.0090858 5 BEND 4 1 2 109.8396732 0.0034223 6 TORSION 4 1 2 3 119.7380993 0.0030504 7 STRETCH 5 1 1.0802355 -0.0067781 8 BEND 5 1 2 112.2077071 -0.0001433 9 TORSION 5 1 2 3 -121.8706316 -0.0059377 10 STRETCH 6 2 1.0736294 -0.0190695 11 BEND 6 2 1 93.4196632 -0.0456826 12 TORSION 6 2 1 3 -121.4455690 -0.0377907 13 STRETCH 7 2 1.0598489 -0.0245734 14 BEND 7 2 1 126.6137918 0.0487556 15 TORSION 7 2 1 3 140.8163040 0.0668538 16 STRETCH 8 2 1.0761413 -0.0054014 17 BEND 8 2 1 116.8768247 0.0121460 18 TORSION 8 2 1 3 -13.5059541 -0.0284786 MAXIMUM GRADIENT = 0.0487556 RMS GRADIENT = 0.0213027 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0317519455 PREDICTED ENERGY CHANGE WAS -0.0272827985 RATIO= 1.164 NR STEP HAS LENGTH = 1.320226 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01753627 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00019441 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7848790920 -0.0076587393 0.0071304177 C 6.0 0.7828362329 0.0099771450 0.0143763212 H 1.0 -1.1897991296 0.9919832900 0.0332465313 H 1.0 -1.1174448418 -0.4796091140 -0.9017371243 H 1.0 -1.1963886328 -0.5506457013 0.8464790536 H 1.0 0.9629405762 -0.2546475971 -1.0041810752 H 1.0 1.3310958671 -0.7046654036 0.5717444725 H 1.0 1.2339201351 0.9699797423 0.1983711477 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9627717 1.5678313 2 STRETCH 3 1 2.0387390 1.0788542 3 BEND 3 1 2 1.9441733 111.3929255 4 STRETCH 4 1 2.0347510 1.0767439 5 BEND 4 1 2 1.8940686 108.5221387 6 TORSION 4 1 2 3 2.0749875 118.8880290 7 STRETCH 5 1 2.0428989 1.0810555 8 BEND 5 1 2 1.9635012 112.5003305 9 TORSION 5 1 2 3 -2.1122216 -121.0213826 10 STRETCH 6 2 2.0176072 1.0676718 11 BEND 6 2 1 1.7329859 99.2927763 12 TORSION 6 2 1 3 -1.8544461 -106.2519348 13 STRETCH 7 2 2.0016490 1.0592270 14 BEND 7 2 1 2.1087828 120.8243538 15 TORSION 7 2 1 3 2.4577081 140.8163040 16 STRETCH 8 2 2.0343635 1.0765388 17 BEND 8 2 1 2.0150709 115.4550567 18 TORSION 8 2 1 3 0.1603871 9.1895041 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5678313 H 1 1.0788542 2 111.3929255 H 1 1.0767439 2 108.5221387 3 118.8880290 0 H 1 1.0810555 2 112.5003305 3 -121.0213826 0 H 2 1.0676718 1 99.2927763 3 -106.2519348 0 H 2 1.0592270 1 120.8243538 3 140.8163040 0 H 2 1.0765388 1 115.4550567 3 9.1895041 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5678313 * 1.0788542 * 1.0767439 * 2 C 1.5678313 * 0.0000000 2.2036294 * 2.1656470 * 3 H 1.0788542 * 2.2036294 * 0.0000000 1.7449968 * 4 H 1.0767439 * 2.1656470 * 1.7449968 * 0.0000000 5 H 1.0810555 * 2.2190142 * 1.7438735 * 1.7514389 * 6 H 2.0343618 * 1.0676718 * 2.6952983 * 2.0950193 * 7 H 2.2982509 * 1.0592270 * 3.0860182 2.8665572 * 8 H 2.2511998 * 1.0765388 * 2.4294373 * 2.9732917 * H H H H 1 C 1.0810555 * 2.0343618 * 2.2982509 * 2.2511998 * 2 C 2.2190142 * 1.0676718 * 1.0592270 * 1.0765388 * 3 H 1.7438735 * 2.6952983 * 3.0860182 2.4294373 * 4 H 1.7514389 * 2.0950193 * 2.8665572 * 2.9732917 * 5 H 0.0000000 2.8592412 * 2.5470334 * 2.9391744 * 6 H 2.8592412 * 0.0000000 1.6797606 * 1.7376058 * 7 H 2.5470334 * 1.6797606 * 0.0000000 1.7185131 * 8 H 2.9391744 * 1.7376058 * 1.7185131 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08836612E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9081 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 307.06%, TOTAL = 95.63% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.282158525 -78.282158525 0.075442644 0.028368607 0.000000000 1.000000000 2 1 0 -78.290409775 -0.008251250 0.031574716 0.008841332 0.000000000 1.000000000 3 2 0 -78.291265932 -0.000856157 0.001138075 0.000410003 0.000000000 1.000000000 4 3 0 -78.291267602 -0.000001670 0.000413629 0.000111392 0.000000000 1.000000000 5 4 0 -78.291267711 -0.000000109 0.000023639 0.000010877 0.000000000 1.000000000 6 5 0 -78.291267712 -0.000000001 0.000003444 0.000001707 0.000000000 1.000000000 7 6 0 -78.291267712 0.000000000 0.000000982 0.000000407 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2912677124 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.58% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.57% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% NSERCH= 5 ENERGY= -78.2912677 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0195853 0.0013698 -0.0247762 2 C 6.0 0.0260570 -0.0081152 0.0373259 3 H 1.0 0.0003661 -0.0066061 0.0003343 4 H 1.0 0.0046930 0.0040455 0.0041967 5 H 1.0 0.0020994 0.0023698 -0.0038730 6 H 1.0 -0.0233423 -0.0040030 0.0163572 7 H 1.0 0.0047825 0.0206071 -0.0261216 8 H 1.0 0.0049297 -0.0096680 -0.0034434 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5678313 0.0125241 2 STRETCH 3 1 1.0788542 -0.0062503 3 BEND 3 1 2 111.3929255 0.0043498 4 STRETCH 4 1 1.0767439 -0.0067651 5 BEND 4 1 2 108.5221387 -0.0055976 6 TORSION 4 1 2 3 118.8880290 -0.0031517 7 STRETCH 5 1 1.0810555 -0.0049965 8 BEND 5 1 2 112.5003305 -0.0004331 9 TORSION 5 1 2 3 -121.0213826 -0.0002203 10 STRETCH 6 2 1.0676718 -0.0185502 11 BEND 6 2 1 99.2927763 -0.0415318 12 TORSION 6 2 1 3 -106.2519348 -0.0155009 13 STRETCH 7 2 1.0592270 -0.0251731 14 BEND 7 2 1 120.8243538 0.0414717 15 TORSION 7 2 1 3 140.8163040 0.0140603 16 STRETCH 8 2 1.0765388 -0.0071443 17 BEND 8 2 1 115.4550567 0.0177438 18 TORSION 8 2 1 3 9.1895041 -0.0029121 MAXIMUM GRADIENT = 0.0415318 RMS GRADIENT = 0.0172632 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0233188155 PREDICTED ENERGY CHANGE WAS -0.0253959953 RATIO= 0.918 GDIIS STEP HAS LENGTH = 0.461311 RADIUS OF STEP TAKEN= 0.46131 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01578356 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00013425 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7723334826 -0.0095034825 0.0145537457 C 6.0 0.7759303216 0.0054759711 -0.0177716220 H 1.0 -1.1530414532 1.0038551125 -0.0422624123 H 1.0 -1.1719593753 -0.5714664070 -0.8178847720 H 1.0 -1.1710903266 -0.4776929639 0.9045552705 H 1.0 1.0872714033 -0.1165996056 -1.0459258045 H 1.0 1.2016932969 -0.7255978965 0.6547627891 H 1.0 1.1642995087 0.9354567273 0.3850697017 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9265691 1.5486737 2 STRETCH 3 1 2.0484686 1.0840029 3 BEND 3 1 2 1.9187519 109.9363863 4 STRETCH 4 1 2.0427031 1.0809519 5 BEND 4 1 2 1.9375154 111.0114533 6 TORSION 4 1 2 3 2.0934350 119.9449904 7 STRETCH 5 1 2.0443231 1.0818092 8 BEND 5 1 2 1.9712786 112.9459415 9 TORSION 5 1 2 3 -2.1190292 -121.4114284 10 STRETCH 6 2 2.0431223 1.0811738 11 BEND 6 2 1 1.8824645 107.8572687 12 TORSION 6 2 1 3 -1.6292625 -93.3498660 13 STRETCH 7 2 2.0423434 1.0807616 14 BEND 7 2 1 1.9544503 111.9817521 15 TORSION 7 2 1 3 2.4577081 140.8163040 16 STRETCH 8 2 2.0510067 1.0853460 17 BEND 8 2 1 1.9372167 110.9943388 18 TORSION 8 2 1 3 0.4810756 27.5636021 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5486737 H 1 1.0840029 2 109.9363863 H 1 1.0809519 2 111.0114533 3 119.9449904 0 H 1 1.0818092 2 112.9459415 3 -121.4114284 0 H 2 1.0811738 1 107.8572687 3 -93.3498660 0 H 2 1.0807616 1 111.9817521 3 140.8163040 0 H 2 1.0853460 1 110.9943388 3 27.5636021 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5486737 * 1.0840029 * 1.0809519 * 2 C 1.5486737 * 0.0000000 2.1721632 * 2.1834188 * 3 H 1.0840029 * 2.1721632 * 0.0000000 1.7560142 * 4 H 1.0809519 * 2.1834188 * 1.7560142 * 0.0000000 5 H 1.0818092 * 2.2079467 * 1.7583442 * 1.7249910 * 6 H 2.1434124 * 1.0811738 * 2.6984738 * 2.3158217 * 7 H 2.1953224 * 1.0807616 * 3.0036024 2.7976194 * 8 H 2.1864993 * 1.0853460 * 2.3574054 * 3.0291950 H H H H 1 C 1.0818092 * 2.1434124 * 2.1953224 * 2.1864993 * 2 C 2.2079467 * 1.0811738 * 1.0807616 * 1.0853460 * 3 H 1.7583442 * 2.6984738 * 3.0036024 2.3574054 * 4 H 1.7249910 * 2.3158217 * 2.7976194 * 3.0291950 5 H 0.0000000 3.0058214 2.3987403 * 2.7786513 * 6 H 3.0058214 0.0000000 1.8100588 * 1.7777806 * 7 H 2.3987403 * 1.8100588 * 0.0000000 1.6832216 * 8 H 2.7786513 * 1.7777806 * 1.6832216 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 731.74%, TOTAL = 95.63% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08142547E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 10.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.292447041 -78.292447041 0.061459931 0.021575481 0.000000000 1.000000000 2 1 0 -78.299569213 -0.007122172 0.026489144 0.006779498 0.000000000 1.000000000 3 2 0 -78.300341918 -0.000772704 0.000901893 0.000538718 0.000000000 1.000000000 4 3 0 -78.300343591 -0.000001673 0.000280970 0.000102220 0.000000000 1.000000000 5 4 0 -78.300343686 -0.000000095 0.000013757 0.000009662 0.000000000 1.000000000 6 5 0 -78.300343686 -0.000000001 0.000003765 0.000002592 0.000000000 1.000000000 7 6 0 -78.300343686 0.000000000 0.000000431 0.000000219 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3003436865 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 249.28%, TOTAL = 95.32% NSERCH= 6 ENERGY= -78.3003437 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0027365 -0.0002613 -0.0021969 2 C 6.0 0.0113102 -0.0099322 -0.0147178 3 H 1.0 0.0030086 -0.0001781 0.0009023 4 H 1.0 -0.0002471 0.0005763 0.0056037 5 H 1.0 -0.0024259 -0.0022499 -0.0068387 6 H 1.0 -0.0119548 0.0029872 -0.0016056 7 H 1.0 -0.0002432 0.0160763 0.0098497 8 H 1.0 0.0032887 -0.0070184 0.0090033 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5486737 0.0023679 2 STRETCH 3 1 1.0840029 -0.0012704 3 BEND 3 1 2 109.9363863 -0.0055654 4 STRETCH 4 1 1.0809519 -0.0045237 5 BEND 4 1 2 111.0114533 0.0043335 6 TORSION 4 1 2 3 119.9449904 0.0049837 7 STRETCH 5 1 1.0818092 -0.0037583 8 BEND 5 1 2 112.9459415 0.0083682 9 TORSION 5 1 2 3 -121.4114284 -0.0097520 10 STRETCH 6 2 1.0811738 -0.0022530 11 BEND 6 2 1 107.8572687 -0.0240377 12 TORSION 6 2 1 3 -93.3498660 0.0064273 13 STRETCH 7 2 1.0807616 -0.0048413 14 BEND 7 2 1 111.9817521 0.0033454 15 TORSION 7 2 1 3 140.8163040 -0.0343728 16 STRETCH 8 2 1.0853460 -0.0014952 17 BEND 8 2 1 110.9943388 0.0078378 18 TORSION 8 2 1 3 27.5636021 0.0213481 MAXIMUM GRADIENT = 0.0240377 RMS GRADIENT = 0.0090054 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0090759740 PREDICTED ENERGY CHANGE WAS -0.0105099756 RATIO= 0.864 GDIIS STEP HAS LENGTH = 0.133239 RADIUS OF STEP TAKEN= 0.13324 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00149962 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000081 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7735873327 -0.0088116082 0.0139651347 C 6.0 0.7728355666 0.0034362937 -0.0126597648 H 1.0 -1.1713688920 0.9988800299 -0.0157623386 H 1.0 -1.1677845232 -0.5384388733 -0.8475314477 H 1.0 -1.1481212373 -0.4821368398 0.9154934287 H 1.0 1.1347120607 -0.1347765222 -1.0280412844 H 1.0 1.2134337517 -0.7451091432 0.6394029211 H 1.0 1.1480799902 0.9655843774 0.3208959741 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9228405 1.5467006 2 STRETCH 3 1 2.0480275 1.0837695 3 BEND 3 1 2 1.9381365 111.0470388 4 STRETCH 4 1 2.0510910 1.0853906 5 BEND 4 1 2 1.9319143 110.6905374 6 TORSION 4 1 2 3 2.0798774 119.1681986 7 STRETCH 5 1 2.0502141 1.0849266 8 BEND 5 1 2 1.9421882 111.2791870 9 TORSION 5 1 2 3 -2.0907355 -119.7903228 10 STRETCH 6 2 2.0536872 1.0867645 11 BEND 6 2 1 1.9262350 110.3651359 12 TORSION 6 2 1 3 -1.6736815 -95.8948858 13 STRETCH 7 2 2.0524486 1.0861090 14 BEND 7 2 1 1.9712124 112.9421505 15 TORSION 7 2 1 3 2.4577081 140.8163040 16 STRETCH 8 2 2.0508507 1.0852634 17 BEND 8 2 1 1.9256264 110.3302669 18 TORSION 8 2 1 3 0.3767793 21.5878664 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5467006 H 1 1.0837695 2 111.0470388 H 1 1.0853906 2 110.6905374 3 119.1681986 0 H 1 1.0849266 2 111.2791870 3 -119.7903228 0 H 2 1.0867645 1 110.3651359 3 -95.8948858 0 H 2 1.0861090 1 112.9421505 3 140.8163040 0 H 2 1.0852634 1 110.3302669 3 21.5878664 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5467006 * 1.0837695 * 1.0853906 * 2 C 1.5467006 * 0.0000000 2.1842273 * 2.1809736 * 3 H 1.0837695 * 2.1842273 * 0.0000000 1.7479136 * 4 H 1.0853906 * 2.1809736 * 1.7479136 * 0.0000000 5 H 1.0849266 * 2.1879956 * 1.7496253 * 1.7640332 * 6 H 2.1779006 * 1.0867645 * 2.7618644 * 2.3445719 * 7 H 2.2094251 * 1.0861090 * 3.0262226 2.8149399 * 8 H 2.1763408 * 1.0852634 * 2.3439903 * 2.9984224 * H H H H 1 C 1.0849266 * 2.1779006 * 2.2094251 * 2.1763408 * 2 C 2.1879956 * 1.0867645 * 1.0861090 * 1.0852634 * 3 H 1.7496253 * 2.7618644 * 3.0262226 2.3439903 * 4 H 1.7640332 * 2.3445719 * 2.8149399 * 2.9984224 * 5 H 0.0000000 3.0181641 2.3921376 * 2.7788456 * 6 H 3.0181641 0.0000000 1.7773782 * 1.7408632 * 7 H 2.3921376 * 1.7773782 * 0.0000000 1.7413185 * 8 H 2.7788456 * 1.7408632 * 1.7413185 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.30% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07819355E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.25% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302177869 -78.302177869 0.010013296 0.005069828 0.000000000 1.000000000 2 1 0 -78.302482378 -0.000304509 0.004730890 0.001680796 0.000000000 1.000000000 3 2 0 -78.302514822 -0.000032445 0.000192089 0.000075029 0.000000000 1.000000000 4 3 0 -78.302514910 -0.000000088 0.000068999 0.000016717 0.000000000 1.000000000 5 4 0 -78.302514915 -0.000000005 0.000003101 0.000001544 0.000000000 1.000000000 6 5 0 -78.302514915 0.000000000 0.000000613 0.000000322 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3025149146 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 302.54%, TOTAL = 95.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% NSERCH= 7 ENERGY= -78.3025149 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0023691 0.0019347 -0.0003442 2 C 6.0 -0.0005519 -0.0097888 0.0013716 3 H 1.0 -0.0005161 -0.0021207 0.0008150 4 H 1.0 0.0008048 0.0026176 -0.0018229 5 H 1.0 0.0004245 0.0008420 -0.0000675 6 H 1.0 -0.0011572 0.0034716 -0.0021363 7 H 1.0 0.0030284 0.0039413 0.0039945 8 H 1.0 0.0003366 -0.0008977 -0.0018102 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5467006 0.0016053 2 STRETCH 3 1 1.0837695 -0.0018048 3 BEND 3 1 2 111.0470388 0.0026224 4 STRETCH 4 1 1.0853906 -0.0001227 5 BEND 4 1 2 110.6905374 -0.0017834 6 TORSION 4 1 2 3 119.1681986 -0.0060835 7 STRETCH 5 1 1.0849266 -0.0005700 8 BEND 5 1 2 111.2791870 -0.0004959 9 TORSION 5 1 2 3 -119.7903228 0.0013647 10 STRETCH 6 2 1.0867645 0.0011692 11 BEND 6 2 1 110.3651359 -0.0032850 12 TORSION 6 2 1 3 -95.8948858 0.0072115 13 STRETCH 7 2 1.0861090 0.0009103 14 BEND 7 2 1 112.9421505 0.0058738 15 TORSION 7 2 1 3 140.8163040 -0.0106320 16 STRETCH 8 2 1.0852634 -0.0012359 17 BEND 8 2 1 110.3302669 0.0017277 18 TORSION 8 2 1 3 21.5878664 -0.0026916 MAXIMUM GRADIENT = 0.0072115 RMS GRADIENT = 0.0030423 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0021712282 PREDICTED ENERGY CHANGE WAS -0.0022294242 RATIO= 0.974 GDIIS STEP HAS LENGTH = 0.033907 RADIUS OF STEP TAKEN= 0.03391 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00009483 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000016 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7719525963 -0.0086071747 0.0132632307 C 6.0 0.7717485008 0.0050576343 -0.0131729596 H 1.0 -1.1625690992 1.0045077968 -0.0100937603 H 1.0 -1.1728522083 -0.5498516746 -0.8382977532 H 1.0 -1.1442671269 -0.4894055891 0.9127226986 H 1.0 1.1407807126 -0.1393785817 -1.0258981559 H 1.0 1.1967220639 -0.7523267061 0.6383127943 H 1.0 1.1446157884 0.9687186029 0.3221794027 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9177143 1.5439879 2 STRETCH 3 1 2.0523581 1.0860611 3 BEND 3 1 2 1.9294058 110.5468108 4 STRETCH 4 1 2.0517433 1.0857358 5 BEND 4 1 2 1.9392321 111.1098125 6 TORSION 4 1 2 3 2.1009951 120.3781534 7 STRETCH 5 1 2.0517349 1.0857313 8 BEND 5 1 2 1.9400890 111.1589139 9 TORSION 5 1 2 3 -2.0912635 -119.8205708 10 STRETCH 6 2 2.0550795 1.0875012 11 BEND 6 2 1 1.9326899 110.7349755 12 TORSION 6 2 1 3 -1.6871377 -96.6658705 13 STRETCH 7 2 2.0516084 1.0856644 14 BEND 7 2 1 1.9551063 112.0193374 15 TORSION 7 2 1 3 2.4577081 140.8163042 16 STRETCH 8 2 2.0528843 1.0863396 17 BEND 8 2 1 1.9238175 110.2266255 18 TORSION 8 2 1 3 0.3713648 21.2776383 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5439879 H 1 1.0860611 2 110.5468108 H 1 1.0857358 2 111.1098125 3 120.3781534 0 H 1 1.0857313 2 111.1589139 3 -119.8205708 0 H 2 1.0875012 1 110.7349755 3 -96.6658705 0 H 2 1.0856644 1 112.0193374 3 140.8163042 0 H 2 1.0863396 1 110.2266255 3 21.2776383 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5439879 * 1.0860611 * 1.0857358 * 2 C 1.5439879 * 0.0000000 2.1772677 * 2.1840850 * 3 H 1.0860611 * 2.1772677 * 0.0000000 1.7612669 * 4 H 1.0857358 * 2.1840850 * 1.7612669 * 0.0000000 5 H 1.0857313 * 2.1846951 * 1.7560474 * 1.7522966 * 6 H 2.1807123 * 1.0875012 * 2.7650958 * 2.3572398 * 7 H 2.1953327 * 1.0856644 * 3.0121675 2.7993315 * 8 H 2.1734372 * 1.0863396 * 2.3312633 * 3.0039009 H H H H 1 C 1.0857313 * 2.1807123 * 2.1953327 * 2.1734372 * 2 C 2.1846951 * 1.0875012 * 1.0856644 * 1.0863396 * 3 H 1.7560474 * 2.7650958 * 3.0121675 2.3312633 * 4 H 1.7522966 * 2.3572398 * 2.7993315 * 3.0039009 5 H 0.0000000 3.0169875 2.3716363 * 2.7773823 * 6 H 3.0169875 0.0000000 1.7743824 * 1.7450522 * 7 H 2.3716363 * 1.7743824 * 0.0000000 1.7506148 * 8 H 2.7773823 * 1.7450522 * 1.7506148 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.27% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07864480E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 304.63%, TOTAL = 95.37% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302716201 -78.302716201 0.002809561 0.001511010 0.000000000 1.000000000 2 1 0 -78.302734800 -0.000018599 0.001319645 0.000516464 0.000000000 1.000000000 3 2 0 -78.302736821 -0.000002021 0.000047913 0.000028590 0.000000000 1.000000000 4 3 0 -78.302736829 -0.000000007 0.000017835 0.000006577 0.000000000 1.000000000 5 4 0 -78.302736829 0.000000000 0.000001451 0.000000543 0.000000000 1.000000000 6 5 0 -78.302736829 0.000000000 0.000000178 0.000000097 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3027368290 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% NSERCH= 8 ENERGY= -78.3027368 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0003510 0.0017525 -0.0014748 2 C 6.0 -0.0013435 -0.0074036 0.0018234 3 H 1.0 0.0008590 0.0010215 0.0017306 4 H 1.0 0.0000971 -0.0000793 -0.0001809 5 H 1.0 -0.0002341 -0.0012409 -0.0007956 6 H 1.0 -0.0003772 0.0025597 -0.0024242 7 H 1.0 0.0008150 0.0025406 0.0032269 8 H 1.0 -0.0001673 0.0008496 -0.0019052 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5439879 -0.0010979 2 STRETCH 3 1 1.0860611 0.0006067 3 BEND 3 1 2 110.5468108 -0.0023040 4 STRETCH 4 1 1.0857358 0.0001456 5 BEND 4 1 2 111.1098125 -0.0003341 6 TORSION 4 1 2 3 120.3781534 -0.0000521 7 STRETCH 5 1 1.0857313 -0.0000293 8 BEND 5 1 2 111.1589139 0.0005325 9 TORSION 5 1 2 3 -119.8205708 -0.0028118 10 STRETCH 6 2 1.0875012 0.0017896 11 BEND 6 2 1 110.7349755 -0.0020799 12 TORSION 6 2 1 3 -96.6658705 0.0055518 13 STRETCH 7 2 1.0856644 0.0004830 14 BEND 7 2 1 112.0193374 0.0013300 15 TORSION 7 2 1 3 140.8163042 -0.0078138 16 STRETCH 8 2 1.0863396 0.0001081 17 BEND 8 2 1 110.2266255 -0.0003598 18 TORSION 8 2 1 3 21.2776383 -0.0040117 MAXIMUM GRADIENT = 0.0055518 RMS GRADIENT = 0.0019972 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002219144 PREDICTED ENERGY CHANGE WAS -0.0001920672 RATIO= 1.155 GDIIS STEP HAS LENGTH = 0.032743 RADIUS OF STEP TAKEN= 0.03274 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00009381 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000035 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 1199.15%, TOTAL = 95.38% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7715402889 -0.0088593355 0.0123724732 C 6.0 0.7720852163 0.0067838305 -0.0148829983 H 1.0 -1.1708317875 1.0007469465 -0.0064146059 H 1.0 -1.1796278830 -0.5553842155 -0.8321479393 H 1.0 -1.1383292707 -0.4826307162 0.9181078001 H 1.0 1.1513365532 -0.1438329106 -1.0228446531 H 1.0 1.1834673068 -0.7582761932 0.6381474034 H 1.0 1.1474967238 0.9640898495 0.3350444572 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9176339 1.5439454 2 STRETCH 3 1 2.0519776 1.0858598 3 BEND 3 1 2 1.9368327 110.9723367 4 STRETCH 4 1 2.0514103 1.0855596 5 BEND 4 1 2 1.9468076 111.5438598 6 TORSION 4 1 2 3 2.1125380 121.0395125 7 STRETCH 5 1 2.0522025 1.0859788 8 BEND 5 1 2 1.9356612 110.9052173 9 TORSION 5 1 2 3 -2.0778324 -119.0510257 10 STRETCH 6 2 2.0549446 1.0874298 11 BEND 6 2 1 1.9429761 111.3243295 12 TORSION 6 2 1 3 -1.6985640 -97.3205458 13 STRETCH 7 2 2.0536383 1.0867386 14 BEND 7 2 1 1.9398449 111.1449259 15 TORSION 7 2 1 3 2.4577082 140.8163044 16 STRETCH 8 2 2.0526096 1.0861942 17 BEND 8 2 1 1.9270781 110.4134430 18 TORSION 8 2 1 3 0.3832694 21.9597172 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5439454 H 1 1.0858598 2 110.9723367 H 1 1.0855596 2 111.5438598 3 121.0395125 0 H 1 1.0859788 2 110.9052173 3 -119.0510257 0 H 2 1.0874298 1 111.3243295 3 -97.3205458 0 H 2 1.0867386 1 111.1449259 3 140.8163044 0 H 2 1.0861942 1 110.4134430 3 21.9597172 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5439454 * 1.0858598 * 1.0855596 * 2 C 1.5439454 * 0.0000000 2.1824209 * 2.1893238 * 3 H 1.0858598 * 2.1824209 * 0.0000000 1.7616632 * 4 H 1.0855596 * 2.1893238 * 1.7616632 * 0.0000000 5 H 1.0859788 * 2.1816695 * 1.7482012 * 1.7522539 * 6 H 2.1880008 * 1.0874298 * 2.7813052 * 2.3746863 * 7 H 2.1852402 * 1.0867386 * 3.0087118 2.7905470 * 8 H 2.1756494 * 1.0861942 * 2.3436265 * 3.0144068 H H H H 1 C 1.0859788 * 2.1880008 * 2.1852402 * 2.1756494 * 2 C 2.1816695 * 1.0874298 * 1.0867386 * 1.0861942 * 3 H 1.7482012 * 2.7813052 * 3.0087118 2.3436265 * 4 H 1.7522539 * 2.3746863 * 2.7905470 * 3.0144068 5 H 0.0000000 3.0207036 2.3548031 * 2.7673026 * 6 H 3.0207036 0.0000000 1.7712898 * 1.7525326 * 7 H 2.3548031 * 1.7712898 * 0.0000000 1.7492027 * 8 H 2.7673026 * 1.7525326 * 1.7492027 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07824386E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302817998 -78.302817998 0.003814477 0.002223470 0.000000000 1.000000000 2 1 0 -78.302860863 -0.000042865 0.001882332 0.000767399 0.000000000 1.000000000 3 2 0 -78.302865830 -0.000004967 0.000074137 0.000048459 0.000000000 1.000000000 4 3 0 -78.302865842 -0.000000012 0.000026986 0.000010688 0.000000000 1.000000000 5 4 0 -78.302865843 -0.000000001 0.000001572 0.000000809 0.000000000 1.000000000 6 5 0 -78.302865843 0.000000000 0.000000223 0.000000151 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3028658428 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 178.23%, TOTAL = 95.33% NSERCH= 9 ENERGY= -78.3028658 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0017801 0.0007369 -0.0029035 2 C 6.0 -0.0011139 -0.0037353 -0.0010968 3 H 1.0 -0.0000356 0.0003027 0.0029612 4 H 1.0 -0.0005115 -0.0000498 0.0002161 5 H 1.0 -0.0005896 -0.0003363 -0.0003593 6 H 1.0 0.0004145 0.0010666 -0.0020010 7 H 1.0 0.0001572 0.0016270 0.0037850 8 H 1.0 -0.0001011 0.0003881 -0.0006017 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5439454 -0.0006513 2 STRETCH 3 1 1.0858598 0.0002433 3 BEND 3 1 2 110.9723367 -0.0000051 4 STRETCH 4 1 1.0855596 0.0000493 5 BEND 4 1 2 111.5438598 0.0010976 6 TORSION 4 1 2 3 121.0395125 0.0002839 7 STRETCH 5 1 1.0859788 0.0000462 8 BEND 5 1 2 110.9052173 0.0012524 9 TORSION 5 1 2 3 -119.0510257 -0.0008895 10 STRETCH 6 2 1.0874298 0.0018516 11 BEND 6 2 1 111.3243295 -0.0004694 12 TORSION 6 2 1 3 -97.3205458 0.0025916 13 STRETCH 7 2 1.0867386 0.0011885 14 BEND 7 2 1 111.1449259 -0.0007088 15 TORSION 7 2 1 3 140.8163044 -0.0075326 16 STRETCH 8 2 1.0861942 0.0001133 17 BEND 8 2 1 110.4134430 -0.0002761 18 TORSION 8 2 1 3 21.9597172 -0.0013493 MAXIMUM GRADIENT = 0.0025916 RMS GRADIENT = 0.0010089 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001290138 PREDICTED ENERGY CHANGE WAS -0.0001057732 RATIO= 1.220 GDIIS STEP HAS LENGTH = 0.015723 RADIUS OF STEP TAKEN= 0.01572 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001995 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000004 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7722826117 -0.0089153882 0.0118436733 C 6.0 0.7719721089 0.0076322264 -0.0151885086 H 1.0 -1.1712353270 1.0006406444 -0.0039548370 H 1.0 -1.1774981505 -0.5575107247 -0.8325104819 H 1.0 -1.1316210222 -0.4814853360 0.9211564580 H 1.0 1.1531359395 -0.1487250408 -1.0196125934 H 1.0 1.1805282580 -0.7595335758 0.6359000854 H 1.0 1.1503874047 0.9618924991 0.3388478202 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9188331 1.5445799 2 STRETCH 3 1 2.0515640 1.0856409 3 BEND 3 1 2 1.9360505 110.9275215 4 STRETCH 4 1 2.0511063 1.0853987 5 BEND 4 1 2 1.9444882 111.4109654 6 TORSION 4 1 2 3 2.1172595 121.3100334 7 STRETCH 5 1 2.0521557 1.0859540 8 BEND 5 1 2 1.9285206 110.4960909 9 TORSION 5 1 2 3 -2.0719294 -118.7128073 10 STRETCH 6 2 2.0515510 1.0856340 11 BEND 6 2 1 1.9451523 111.4490154 12 TORSION 6 2 1 3 -1.7079669 -97.8592954 13 STRETCH 7 2 2.0522268 1.0859916 14 BEND 7 2 1 1.9369917 110.9814485 15 TORSION 7 2 1 3 2.4577082 140.8163044 16 STRETCH 8 2 2.0520307 1.0858879 17 BEND 8 2 1 1.9306315 110.6170380 18 TORSION 8 2 1 3 0.3851731 22.0687947 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5445799 H 1 1.0856409 2 110.9275215 H 1 1.0853987 2 111.4109654 3 121.3100334 0 H 1 1.0859540 2 110.4960909 3 -118.7128073 0 H 2 1.0856340 1 111.4490154 3 -97.8592954 0 H 2 1.0859916 1 110.9814485 3 140.8163044 0 H 2 1.0858879 1 110.6170380 3 22.0687947 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5445799 * 1.0856409 * 1.0853987 * 2 C 1.5445799 * 0.0000000 2.1822573 * 2.1881124 * 3 H 1.0856409 * 2.1822573 * 0.0000000 1.7647604 * 4 H 1.0853987 * 2.1881124 * 1.7647604 * 0.0000000 5 H 1.0859540 * 2.1770725 * 1.7475977 * 1.7559135 * 6 H 2.1887634 * 1.0856340 * 2.7848346 * 2.3735982 * 7 H 2.1831959 * 1.0859916 * 3.0063964 2.7851986 * 8 H 2.1785453 * 1.0858879 * 2.3471147 * 3.0165738 H H H H 1 C 1.0859540 * 2.1887634 * 2.1831959 * 2.1785453 * 2 C 2.1770725 * 1.0856340 * 1.0859916 * 1.0858879 * 3 H 1.7475977 * 2.7848346 * 3.0063964 2.3471147 * 4 H 1.7559135 * 2.3735982 * 2.7851986 * 3.0165738 5 H 0.0000000 3.0161943 2.3462132 * 2.7622428 * 6 H 3.0161943 0.0000000 1.7648115 * 1.7546776 * 7 H 2.3462132 * 1.7648115 * 0.0000000 1.7471280 * 8 H 2.7622428 * 1.7546776 * 1.7471280 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07883525E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302884105 -78.302884105 0.001521475 0.000688421 0.000000000 1.000000000 2 1 0 -78.302889632 -0.000005527 0.000683603 0.000240318 0.000000000 1.000000000 3 2 0 -78.302890199 -0.000000567 0.000036302 0.000018448 0.000000000 1.000000000 4 3 0 -78.302890202 -0.000000004 0.000012452 0.000003648 0.000000000 1.000000000 5 4 0 -78.302890202 0.000000000 0.000000533 0.000000261 0.000000000 1.000000000 6 5 0 -78.302890202 0.000000000 0.000000131 0.000000056 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.03 SECONDS ( 0.01 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3028902024 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.03 , TOTAL = 9.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.03 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 124.26%, TOTAL = 95.33% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.27% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 190.67%, TOTAL = 95.35% NSERCH= 10 ENERGY= -78.3028902 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0003243 0.0003799 -0.0038772 2 C 6.0 -0.0005551 -0.0026010 -0.0023608 3 H 1.0 0.0003307 0.0002660 0.0034679 4 H 1.0 0.0001292 -0.0001654 -0.0000380 5 H 1.0 0.0002786 -0.0000172 0.0001662 6 H 1.0 0.0000838 0.0002107 -0.0002589 7 H 1.0 0.0000263 0.0019695 0.0029444 8 H 1.0 0.0000309 -0.0000424 -0.0000435 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5445799 -0.0004239 2 STRETCH 3 1 1.0856409 0.0000754 3 BEND 3 1 2 110.9275215 -0.0006582 4 STRETCH 4 1 1.0853987 0.0000650 5 BEND 4 1 2 111.4109654 -0.0003343 6 TORSION 4 1 2 3 121.3100334 0.0002316 7 STRETCH 5 1 1.0859540 0.0000545 8 BEND 5 1 2 110.4960909 -0.0006451 9 TORSION 5 1 2 3 -118.7128073 0.0001170 10 STRETCH 6 2 1.0856340 0.0002386 11 BEND 6 2 1 111.4490154 0.0000073 12 TORSION 6 2 1 3 -97.8592954 0.0004735 13 STRETCH 7 2 1.0859916 0.0003838 14 BEND 7 2 1 110.9814485 -0.0003112 15 TORSION 7 2 1 3 140.8163044 -0.0067417 16 STRETCH 8 2 1.0858879 -0.0000407 17 BEND 8 2 1 110.6170380 0.0000998 18 TORSION 8 2 1 3 22.0687947 -0.0000481 MAXIMUM GRADIENT = 0.0006582 RMS GRADIENT = 0.0003127 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000243596 PREDICTED ENERGY CHANGE WAS -0.0000252382 RATIO= 0.965 GDIIS STEP HAS LENGTH = 0.004901 RADIUS OF STEP TAKEN= 0.00490 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000210 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% NSERCH= 11 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7724013416 -0.0088813529 0.0118830303 C 6.0 0.7724174552 0.0076975746 -0.0150389126 H 1.0 -1.1733486167 0.9998288156 -0.0032863710 H 1.0 -1.1784217902 -0.5564449802 -0.8326326432 H 1.0 -1.1340358549 -0.4819724754 0.9199339636 H 1.0 1.1527178650 -0.1505132634 -1.0191873887 H 1.0 1.1817685498 -0.7591485135 0.6350096803 H 1.0 1.1511279842 0.9623455407 0.3377393796 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9198958 1.5451423 2 STRETCH 3 1 2.0514498 1.0855805 3 BEND 3 1 2 1.9380443 111.0417615 4 STRETCH 4 1 2.0509277 1.0853042 5 BEND 4 1 2 1.9453795 111.4620344 6 TORSION 4 1 2 3 2.1169072 121.2898484 7 STRETCH 5 1 2.0520296 1.0858873 8 BEND 5 1 2 1.9307238 110.6223271 9 TORSION 5 1 2 3 -2.0723363 -118.7361246 10 STRETCH 6 2 2.0510043 1.0853448 11 BEND 6 2 1 1.9442988 111.4001138 12 TORSION 6 2 1 3 -1.7104091 -97.9992237 13 STRETCH 7 2 2.0511882 1.0854420 14 BEND 7 2 1 1.9380296 111.0409146 15 TORSION 7 2 1 3 2.4577082 140.8163044 16 STRETCH 8 2 2.0520955 1.0859222 17 BEND 8 2 1 1.9309786 110.6369257 18 TORSION 8 2 1 3 0.3832633 21.9593724 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5451423 H 1 1.0855805 2 111.0417615 H 1 1.0853042 2 111.4620344 3 121.2898484 0 H 1 1.0858873 2 110.6223271 3 -118.7361246 0 H 2 1.0853448 1 111.4001138 3 -97.9992237 0 H 2 1.0854420 1 111.0409146 3 140.8163044 0 H 2 1.0859222 1 110.6369257 3 21.9593724 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5451423 * 1.0855805 * 1.0853042 * 2 C 1.5451423 * 0.0000000 2.1841401 * 2.1891757 * 3 H 1.0855805 * 2.1841401 * 0.0000000 1.7634708 * 4 H 1.0853042 * 2.1891757 * 1.7634708 * 0.0000000 5 H 1.0858873 * 2.1791088 * 1.7463151 * 1.7547097 * 6 H 2.1884355 * 1.0853448 * 2.7867413 * 2.3735617 * 7 H 2.1840255 * 1.0854420 * 3.0079894 2.7866756 * 8 H 2.1793185 * 1.0859222 * 2.3496585 * 3.0171671 H H H H 1 C 1.0858873 * 2.1884355 * 2.1840255 * 2.1793185 * 2 C 2.1791088 * 1.0853448 * 1.0854420 * 1.0859222 * 3 H 1.7463151 * 2.7867413 * 3.0079894 2.3496585 * 4 H 1.7547097 * 2.3735617 * 2.7866756 * 3.0171671 5 H 0.0000000 3.0165045 2.3496720 * 2.7653171 * 6 H 3.0165045 0.0000000 1.7628524 * 1.7549095 * 7 H 2.3496720 * 1.7628524 * 0.0000000 1.7472408 * 8 H 2.7653171 * 1.7549095 * 1.7472408 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07866996E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 203.19%, TOTAL = 95.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302891593 -78.302891593 0.000467249 0.000215831 0.000000000 1.000000000 2 1 0 -78.302892236 -0.000000643 0.000214001 0.000070207 0.000000000 1.000000000 3 2 0 -78.302892302 -0.000000067 0.000008414 0.000004574 0.000000000 1.000000000 4 3 0 -78.302892303 0.000000000 0.000003013 0.000001258 0.000000000 1.000000000 5 4 0 -78.302892303 0.000000000 0.000000284 0.000000152 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3028923027 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.02 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 89.35%, TOTAL = 95.39% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% NSERCH= 11 ENERGY= -78.3028923 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000736 0.0004423 -0.0039051 2 C 6.0 0.0001552 -0.0028073 -0.0020960 3 H 1.0 -0.0000159 0.0000306 0.0034706 4 H 1.0 -0.0000845 -0.0000503 0.0001467 5 H 1.0 -0.0000634 0.0001070 -0.0000275 6 H 1.0 0.0000094 0.0000345 0.0000487 7 H 1.0 0.0000292 0.0022268 0.0023901 8 H 1.0 0.0000436 0.0000163 -0.0000274 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5451423 0.0002261 2 STRETCH 3 1 1.0855805 -0.0000141 3 BEND 3 1 2 111.0417615 0.0001783 4 STRETCH 4 1 1.0853042 -0.0000572 5 BEND 4 1 2 111.4620344 0.0002390 6 TORSION 4 1 2 3 121.2898484 0.0002284 7 STRETCH 5 1 1.0858873 -0.0000485 8 BEND 5 1 2 110.6223271 0.0001729 9 TORSION 5 1 2 3 -118.7361246 0.0001581 10 STRETCH 6 2 1.0853448 -0.0000468 11 BEND 6 2 1 111.4001138 0.0000572 12 TORSION 6 2 1 3 -97.9992237 0.0000499 13 STRETCH 7 2 1.0854420 -0.0001308 14 BEND 7 2 1 111.0409146 0.0001283 15 TORSION 7 2 1 3 140.8163044 -0.0062479 16 STRETCH 8 2 1.0859222 0.0000207 17 BEND 8 2 1 110.6369257 0.0000811 18 TORSION 8 2 1 3 21.9593724 -0.0000586 MAXIMUM GRADIENT = 0.0002390 RMS GRADIENT = 0.0001302 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000021003 PREDICTED ENERGY CHANGE WAS -0.0000026831 RATIO= 0.783 GDIIS STEP HAS LENGTH = 0.001682 RADIUS OF STEP TAKEN= 0.00168 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000023 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% NSERCH= 12 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7723086663 -0.0088779569 0.0119627205 C 6.0 0.7723108709 0.0076810038 -0.0150462593 H 1.0 -1.1729559167 0.9999367557 -0.0035476051 H 1.0 -1.1777534917 -0.5560067842 -0.8331824895 H 1.0 -1.1337688605 -0.4823471497 0.9199349611 H 1.0 1.1521240846 -0.1507659261 -1.0194268705 H 1.0 1.1816703747 -0.7590614021 0.6353552855 H 1.0 1.1506575592 0.9624964995 0.3375819566 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9195218 1.5449444 2 STRETCH 3 1 2.0514332 1.0855717 3 BEND 3 1 2 1.9377547 111.0251661 4 STRETCH 4 1 2.0510328 1.0853598 5 BEND 4 1 2 1.9447186 111.4241682 6 TORSION 4 1 2 3 2.1158598 121.2298363 7 STRETCH 5 1 2.0521070 1.0859282 8 BEND 5 1 2 1.9305874 110.6145121 9 TORSION 5 1 2 3 -2.0730679 -118.7780404 10 STRETCH 6 2 2.0511529 1.0854234 11 BEND 6 2 1 1.9438496 111.3743786 12 TORSION 6 2 1 3 -1.7102440 -97.9897605 13 STRETCH 7 2 2.0514553 1.0855834 14 BEND 7 2 1 1.9379536 111.0365612 15 TORSION 7 2 1 3 2.4577082 140.8163044 16 STRETCH 8 2 2.0520420 1.0858939 17 BEND 8 2 1 1.9306033 110.6154230 18 TORSION 8 2 1 3 0.3834304 21.9689462 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5449444 H 1 1.0855717 2 111.0251661 H 1 1.0853598 2 111.4241682 3 121.2298363 0 H 1 1.0859282 2 110.6145121 3 -118.7780404 0 H 2 1.0854234 1 111.3743786 3 -97.9897605 0 H 2 1.0855834 1 111.0365612 3 140.8163044 0 H 2 1.0858939 1 110.6154230 3 21.9689462 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5449444 * 1.0855717 * 1.0853598 * 2 C 1.5449444 * 0.0000000 2.1837506 * 2.1885707 * 3 H 1.0855717 * 2.1837506 * 0.0000000 1.7633143 * 4 H 1.0853598 * 2.1885707 * 1.7633143 * 0.0000000 5 H 1.0859282 * 2.1788661 * 1.7468604 * 1.7552154 * 6 H 2.1879987 * 1.0854234 * 2.7860589 * 2.3721797 * 7 H 2.1839019 * 1.0855834 * 3.0077461 2.7865239 * 8 H 2.1788518 * 1.0858939 * 2.3488190 * 3.0162957 H H H H 1 C 1.0859282 * 2.1879987 * 2.1839019 * 2.1788518 * 2 C 2.1788661 * 1.0854234 * 1.0855834 * 1.0858939 * 3 H 1.7468604 * 2.7860589 * 3.0077461 2.3488190 * 4 H 1.7552154 * 2.3721797 * 2.7865239 * 3.0162957 5 H 0.0000000 3.0160201 2.3492159 * 2.7650158 * 6 H 3.0160201 0.0000000 1.7632925 * 1.7552289 * 7 H 2.3492159 * 1.7632925 * 0.0000000 1.7473959 * 8 H 2.7650158 * 1.7552289 * 1.7473959 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07874677E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 262.04%, TOTAL = 95.38% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302892689 -78.302892689 0.000113686 0.000058280 0.000000000 1.000000000 2 1 0 -78.302892740 -0.000000051 0.000049488 0.000018200 0.000000000 1.000000000 3 2 0 -78.302892745 -0.000000005 0.000002780 0.000001492 0.000000000 1.000000000 4 3 0 -78.302892745 0.000000000 0.000001084 0.000000346 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3028927448 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 248.95%, TOTAL = 95.41% NSERCH= 12 ENERGY= -78.3028927 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000286 0.0004865 -0.0037503 2 C 6.0 0.0000473 -0.0027308 -0.0021379 3 H 1.0 0.0000380 0.0000491 0.0033744 4 H 1.0 -0.0000162 -0.0000215 0.0000291 5 H 1.0 0.0000115 0.0000522 0.0000458 6 H 1.0 -0.0000501 0.0000141 -0.0000612 7 H 1.0 0.0000390 0.0021359 0.0025024 8 H 1.0 -0.0000408 0.0000145 -0.0000024 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5449444 -0.0000159 2 STRETCH 3 1 1.0855717 -0.0000166 3 BEND 3 1 2 111.0251661 0.0000582 4 STRETCH 4 1 1.0853598 -0.0000057 5 BEND 4 1 2 111.4241682 0.0000420 6 TORSION 4 1 2 3 121.2298363 0.0000638 7 STRETCH 5 1 1.0859282 0.0000117 8 BEND 5 1 2 110.6145121 -0.0000337 9 TORSION 5 1 2 3 -118.7780404 0.0001295 10 STRETCH 6 2 1.0854234 0.0000370 11 BEND 6 2 1 111.3743786 -0.0001373 12 TORSION 6 2 1 3 -97.9897605 0.0000466 13 STRETCH 7 2 1.0855834 0.0000054 14 BEND 7 2 1 111.0365612 0.0000356 15 TORSION 7 2 1 3 140.8163044 -0.0062999 16 STRETCH 8 2 1.0858939 -0.0000022 17 BEND 8 2 1 110.6154230 -0.0000873 18 TORSION 8 2 1 3 21.9689462 -0.0000157 MAXIMUM GRADIENT = 0.0001373 RMS GRADIENT = 0.0000574 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000004420 PREDICTED ENERGY CHANGE WAS -0.0000003958 RATIO= 1.117 GDIIS STEP HAS LENGTH = 0.001066 RADIUS OF STEP TAKEN= 0.00107 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% NSERCH= 13 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7723275126 -0.0088886057 0.0120360614 C 6.0 0.7722646385 0.0077035032 -0.0150801258 H 1.0 -1.1727709823 1.0000116664 -0.0036864279 H 1.0 -1.1775195582 -0.5558066261 -0.8333876824 H 1.0 -1.1338434556 -0.4827156415 0.9197814745 H 1.0 1.1523076660 -0.1509026096 -1.0193299582 H 1.0 1.1816414797 -0.7589166830 0.6355040567 H 1.0 1.1509334813 0.9624407842 0.3373637609 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9194743 1.5449193 2 STRETCH 3 1 2.0514471 1.0855791 3 BEND 3 1 2 1.9375233 111.0119066 4 STRETCH 4 1 2.0510635 1.0853761 5 BEND 4 1 2 1.9444084 111.4063934 6 TORSION 4 1 2 3 2.1152881 121.1970797 7 STRETCH 5 1 2.0520786 1.0859132 8 BEND 5 1 2 1.9307191 110.6220583 9 TORSION 5 1 2 3 -2.0737186 -118.8153225 10 STRETCH 6 2 2.0511202 1.0854061 11 BEND 6 2 1 1.9441445 111.3912764 12 TORSION 6 2 1 3 -1.7102055 -97.9875567 13 STRETCH 7 2 2.0515113 1.0856130 14 BEND 7 2 1 1.9378966 111.0332983 15 TORSION 7 2 1 3 2.4577082 140.8163044 16 STRETCH 8 2 2.0520112 1.0858776 17 BEND 8 2 1 1.9309239 110.6337887 18 TORSION 8 2 1 3 0.3835523 21.9759295 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5449193 H 1 1.0855791 2 111.0119066 H 1 1.0853761 2 111.4063934 3 121.1970797 0 H 1 1.0859132 2 110.6220583 3 -118.8153225 0 H 2 1.0854061 1 111.3912764 3 -97.9875567 0 H 2 1.0856130 1 111.0332983 3 140.8163044 0 H 2 1.0858776 1 110.6337887 3 21.9759295 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5449193 * 1.0855791 * 1.0853761 * 2 C 1.5449193 * 0.0000000 2.1835679 * 2.1883394 * 3 H 1.0855791 * 2.1835679 * 0.0000000 1.7632349 * 4 H 1.0853761 * 2.1883394 * 1.7632349 * 0.0000000 5 H 1.0859132 * 2.1789275 * 1.7472231 * 1.7552356 * 6 H 2.1881738 * 1.0854061 * 2.7860593 * 2.3720490 * 7 H 2.1838611 * 1.0856130 * 3.0075990 2.7864920 * 8 H 2.1790484 * 1.0858776 * 2.3488996 * 3.0161942 H H H H 1 C 1.0859132 * 2.1881738 * 2.1838611 * 2.1790484 * 2 C 2.1789275 * 1.0854061 * 1.0856130 * 1.0858776 * 3 H 1.7472231 * 2.7860593 * 3.0075990 2.3488996 * 4 H 1.7552356 * 2.3720490 * 2.7864920 * 3.0161942 5 H 0.0000000 3.0160802 2.3491639 * 2.7654824 * 6 H 3.0160802 0.0000000 1.7632405 * 1.7550365 * 7 H 2.3491639 * 1.7632405 * 0.0000000 1.7472556 * 8 H 2.7654824 * 1.7550365 * 1.7472556 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07875302E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302892853 -78.302892853 0.000083365 0.000046604 0.000000000 1.000000000 2 1 0 -78.302892878 -0.000000024 0.000038544 0.000015145 0.000000000 1.000000000 3 2 0 -78.302892880 -0.000000002 0.000001270 0.000000975 0.000000000 1.000000000 4 3 0 -78.302892880 0.000000000 0.000000548 0.000000197 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3028928801 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 296.60%, TOTAL = 95.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 209.55%, TOTAL = 95.42% NSERCH= 13 ENERGY= -78.3028929 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000771 0.0004644 -0.0035926 2 C 6.0 -0.0000642 -0.0026756 -0.0022239 3 H 1.0 0.0000759 0.0000743 0.0033100 4 H 1.0 0.0000029 -0.0000174 0.0000056 5 H 1.0 0.0000227 0.0000106 0.0000274 6 H 1.0 -0.0000115 0.0000337 -0.0000321 7 H 1.0 0.0000496 0.0021292 0.0025229 8 H 1.0 0.0000018 -0.0000191 -0.0000172 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5449193 -0.0000345 2 STRETCH 3 1 1.0855791 -0.0000069 3 BEND 3 1 2 111.0119066 -0.0000354 4 STRETCH 4 1 1.0853761 0.0000034 5 BEND 4 1 2 111.4063934 -0.0000085 6 TORSION 4 1 2 3 121.1970797 0.0000339 7 STRETCH 5 1 1.0859132 0.0000107 8 BEND 5 1 2 110.6220583 -0.0000573 9 TORSION 5 1 2 3 -118.8153225 0.0000422 10 STRETCH 6 2 1.0854061 0.0000208 11 BEND 6 2 1 111.3912764 -0.0000400 12 TORSION 6 2 1 3 -97.9875567 0.0000737 13 STRETCH 7 2 1.0856130 0.0000271 14 BEND 7 2 1 111.0332983 0.0000406 15 TORSION 7 2 1 3 140.8163044 -0.0063217 16 STRETCH 8 2 1.0858776 -0.0000217 17 BEND 8 2 1 110.6337887 0.0000209 18 TORSION 8 2 1 3 21.9759295 -0.0000179 MAXIMUM GRADIENT = 0.0000737 RMS GRADIENT = 0.0000333 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7723275126 -0.0088886057 0.0120360614 C 6.0 0.7722646385 0.0077035032 -0.0150801258 H 1.0 -1.1727709823 1.0000116664 -0.0036864279 H 1.0 -1.1775195582 -0.5558066261 -0.8333876824 H 1.0 -1.1338434556 -0.4827156415 0.9197814745 H 1.0 1.1523076660 -0.1509026096 -1.0193299582 H 1.0 1.1816414797 -0.7589166830 0.6355040567 H 1.0 1.1509334813 0.9624407842 0.3373637609 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9194743 1.5449193 2 STRETCH 3 1 2.0514471 1.0855791 3 BEND 3 1 2 1.9375233 111.0119066 4 STRETCH 4 1 2.0510635 1.0853761 5 BEND 4 1 2 1.9444084 111.4063934 6 TORSION 4 1 2 3 2.1152881 121.1970797 7 STRETCH 5 1 2.0520786 1.0859132 8 BEND 5 1 2 1.9307191 110.6220583 9 TORSION 5 1 2 3 -2.0737186 -118.8153225 10 STRETCH 6 2 2.0511202 1.0854061 11 BEND 6 2 1 1.9441445 111.3912764 12 TORSION 6 2 1 3 -1.7102055 -97.9875567 13 STRETCH 7 2 2.0515113 1.0856130 14 BEND 7 2 1 1.9378966 111.0332983 15 TORSION 7 2 1 3 2.4577082 140.8163044 16 STRETCH 8 2 2.0520112 1.0858776 17 BEND 8 2 1 1.9309239 110.6337887 18 TORSION 8 2 1 3 0.3835523 21.9759295 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5449193 H 1 1.0855791 2 111.0119066 H 1 1.0853761 2 111.4063934 3 121.1970797 0 H 1 1.0859132 2 110.6220583 3 -118.8153225 0 H 2 1.0854061 1 111.3912764 3 -97.9875567 0 H 2 1.0856130 1 111.0332983 3 140.8163044 0 H 2 1.0858776 1 110.6337887 3 21.9759295 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5449193 * 1.0855791 * 1.0853761 * 2 C 1.5449193 * 0.0000000 2.1835679 * 2.1883394 * 3 H 1.0855791 * 2.1835679 * 0.0000000 1.7632349 * 4 H 1.0853761 * 2.1883394 * 1.7632349 * 0.0000000 5 H 1.0859132 * 2.1789275 * 1.7472231 * 1.7552356 * 6 H 2.1881738 * 1.0854061 * 2.7860593 * 2.3720490 * 7 H 2.1838611 * 1.0856130 * 3.0075990 2.7864920 * 8 H 2.1790484 * 1.0858776 * 2.3488996 * 3.0161942 H H H H 1 C 1.0859132 * 2.1881738 * 2.1838611 * 2.1790484 * 2 C 2.1789275 * 1.0854061 * 1.0856130 * 1.0858776 * 3 H 1.7472231 * 2.7860593 * 3.0075990 2.3488996 * 4 H 1.7552356 * 2.3720490 * 2.7864920 * 3.0161942 5 H 0.0000000 3.0160802 2.3491639 * 2.7654824 * 6 H 3.0160802 0.0000000 1.7632405 * 1.7550365 * 7 H 2.3491639 * 1.7632405 * 0.0000000 1.7472556 * 8 H 2.7654824 * 1.7550365 * 1.7472556 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1835516746 ELECTRONIC ENERGY = -120.4864445547 TOTAL ENERGY = -78.3028928801 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0346 -11.0342 -0.9787 -0.8133 -0.5718 A A A A A 1 C 1 S -0.709854 0.692878 0.165359 0.145596 -0.000914 2 C 1 S -0.030946 0.022373 -0.455009 -0.436989 0.003403 3 C 1 X -0.002514 -0.003375 -0.056113 0.147981 -0.006984 4 C 1 Y -0.000030 -0.000034 -0.000765 0.001711 -0.148267 5 C 1 Z -0.000026 0.000125 -0.000457 -0.004311 -0.370919 6 C 2 S 0.692146 0.710567 0.165352 -0.145600 -0.000908 7 C 2 S 0.030372 0.023147 -0.454989 0.437005 0.003388 8 C 2 X -0.002596 0.003313 0.056071 0.148047 -0.003113 9 C 2 Y 0.000017 0.000080 -0.000261 0.002847 -0.136880 10 C 2 Z 0.000097 -0.000008 -0.002139 -0.001439 -0.375144 11 H 3 S 0.005104 -0.004835 -0.112442 -0.168762 -0.107303 12 H 4 S 0.005092 -0.004833 -0.112066 -0.169074 0.309360 13 H 5 S 0.005108 -0.004842 -0.112634 -0.168740 -0.201941 14 H 6 S -0.004969 -0.004960 -0.112061 0.169064 0.309171 15 H 7 S -0.004980 -0.004961 -0.112418 0.168773 -0.106880 16 H 8 S -0.004985 -0.004970 -0.112637 0.168771 -0.202106 6 7 8 9 10 -0.5701 -0.4712 -0.4604 -0.4578 0.6374 A A A A A 1 C 1 S 0.000270 -0.022356 0.000419 -0.000745 0.004044 2 C 1 S -0.000912 0.094907 -0.001437 0.003120 -0.023622 3 C 1 X 0.007222 0.539889 0.005950 0.004021 -0.007835 4 C 1 Y -0.374766 -0.001946 0.144360 0.379086 -0.645132 5 C 1 Z 0.139615 -0.008189 0.382012 -0.155173 0.311621 6 C 2 S -0.000288 -0.022376 -0.000277 -0.000750 -0.004111 7 C 2 S 0.000984 0.094982 0.000839 0.003143 0.024030 8 C 2 X 0.007356 -0.539932 -0.001354 -0.004216 -0.009096 9 C 2 Y -0.372439 -0.000014 -0.147129 -0.385942 -0.689045 10 C 2 Z 0.145770 0.003286 -0.381197 0.137123 0.196035 11 H 3 S -0.298297 -0.150864 0.123359 0.363793 0.657890 12 H 4 S 0.062981 -0.143966 -0.379677 -0.073783 -0.089476 13 H 5 S 0.235433 -0.136135 0.259089 -0.299462 -0.559454 14 H 6 S -0.063334 -0.141847 0.380564 -0.074056 0.087777 15 H 7 S 0.298436 -0.151543 -0.122288 0.363882 -0.657459 16 H 8 S -0.235186 -0.137564 -0.258614 -0.299282 0.560081 11 12 13 14 15 0.6418 0.6814 0.7363 0.7865 0.8038 A A A A A 1 C 1 S 0.002173 -0.103121 -0.149514 -0.172923 -0.001165 2 C 1 S -0.013948 0.593313 0.968800 1.105275 0.007546 3 C 1 X 0.017309 0.970689 -0.443110 -0.244106 0.012049 4 C 1 Y 0.293773 -0.011527 0.007173 -0.061097 -0.781998 5 C 1 Z 0.655968 -0.023774 0.019347 -0.098255 0.337915 6 C 2 S 0.001758 0.103298 -0.149299 0.172992 -0.001742 7 C 2 S -0.011549 -0.594447 0.967485 -1.105723 0.011267 8 C 2 X -0.002234 0.970535 0.444532 -0.241493 -0.010718 9 C 2 Y 0.216542 -0.000427 0.003874 0.025433 0.806765 10 C 2 Z 0.685830 0.004698 0.008421 0.118886 -0.274578 11 H 3 S -0.247681 0.064475 -0.531242 -0.494659 0.642807 12 H 4 S 0.707863 0.032103 -0.512566 -0.643319 -0.100251 13 H 5 S -0.442122 0.035224 -0.520612 -0.487491 -0.556187 14 H 6 S 0.708262 -0.029171 -0.512409 0.643301 -0.107082 15 H 7 S -0.249112 -0.064516 -0.530706 0.497549 0.643258 16 H 8 S -0.441165 -0.036329 -0.520552 0.485359 -0.555021 16 0.8088 A 1 C 1 S 0.026839 2 C 1 S -0.171801 3 C 1 X 0.004499 4 C 1 Y -0.356238 5 C 1 Z -0.769036 6 C 2 S -0.026887 7 C 2 S 0.172142 8 C 2 X 0.026004 9 C 2 Y 0.251773 10 C 2 Z 0.808301 11 H 3 S 0.359325 12 H 4 S -0.609938 13 H 5 S 0.487847 14 H 6 S 0.608754 15 H 7 S -0.354939 16 H 8 S -0.491535 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.1888399917 TWO ELECTRON ENERGY = 67.7023954370 NUCLEAR REPULSION ENERGY = 42.1835516746 ------------------ TOTAL ENERGY = -78.3028928801 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7023954370 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8648475785 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1835516746 ------------------ TOTAL POTENTIAL ENERGY = -155.9789004668 TOTAL KINETIC ENERGY = 77.6760075867 VIRIAL RATIO (V/T) = 2.0080705138 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.026674 0.976304 0.719408 0.577582 0.557438 2 0.976102 1.026876 0.719359 0.577655 0.557002 3 -0.000476 -0.000517 0.093653 0.140589 0.034806 4 -0.000475 -0.000517 0.092849 0.141106 0.286396 5 -0.000475 -0.000518 0.094134 0.140652 0.121787 6 -0.000450 -0.000542 0.092849 0.141096 0.286056 7 -0.000450 -0.000542 0.093611 0.140614 0.034535 8 -0.000450 -0.000543 0.094137 0.140705 0.121980 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.557717 0.836520 0.461769 0.463111 2 0.557788 0.836495 0.462209 0.463031 3 0.264942 0.059795 0.035965 0.312360 4 0.011715 0.054589 0.342078 0.013059 5 0.165570 0.049116 0.159771 0.211509 6 0.011849 0.053058 0.343752 0.013155 7 0.265198 0.060316 0.035322 0.312525 8 0.165221 0.050111 0.159135 0.211249 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99202 1.98531 2 C 1 S 1.18219 1.01186 3 C 1 X 0.96250 0.99837 4 C 1 Y 1.01981 1.04495 5 C 1 Z 1.02001 1.04518 6 C 2 S 1.99202 1.98531 7 C 2 S 1.18219 1.01187 8 C 2 X 0.96249 0.99835 9 C 2 Y 1.02086 1.04622 10 C 2 Z 1.01897 1.04392 11 H 3 S 0.94112 0.97143 12 H 4 S 0.94080 0.97116 13 H 5 S 0.94155 0.97174 14 H 6 S 0.94082 0.97117 15 H 7 S 0.94113 0.97143 16 H 8 S 0.94154 0.97174 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7218602 2 0.3596337 4.7218794 3 0.3852993 -0.0202033 0.6239811 4 0.3855249 -0.0200013 -0.0218012 0.6223774 5 0.3847478 -0.0203485 -0.0227193 -0.0221981 0.6255101 6 -0.0200113 0.3855017 0.0006353 -0.0053899 0.0016534 7 -0.0201902 0.3852982 0.0016806 0.0006349 -0.0057507 8 -0.0203411 0.3847574 -0.0057544 0.0016528 0.0006508 6 7 8 6 0.6224425 7 -0.0218001 0.6239768 8 -0.0222078 -0.0227219 0.6255091 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176523 -0.176523 6.085670 -0.085670 2 C 6.176517 -0.176517 6.085668 -0.085668 3 H 0.941118 0.058882 0.971427 0.028573 4 H 0.940799 0.059201 0.971155 0.028845 5 H 0.941545 0.058455 0.971735 0.028265 6 H 0.940824 0.059176 0.971173 0.028827 7 H 0.941128 0.058872 0.971434 0.028566 8 H 0.941545 0.058455 0.971738 0.028262 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.545 1.005 1 3 1.086 0.985 1 4 1.085 0.985 1 5 1.086 0.985 2 6 1.085 0.985 2 7 1.086 0.985 2 8 1.086 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.996 0.996 0.000 5 H 0.997 0.997 0.000 6 H 0.996 0.996 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000093 0.003435 0.008727 0.009379 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3028928801 -7.713776871E-05 4.643809146E-04-3.592566482E-03-6.421511420E-05-2.675599484E-03 -2.223889317E-03 7.587447236E-05 7.429204544E-05 3.310014785E-03 2.932761651E-06 -1.742031853E-05 5.562874062E-06 2.271678334E-05 1.056069562E-05 2.735579538E-05 -1.151148598E-05 3.369566209E-05-3.214440388E-05 4.958853852E-05 2.129160044E-03 2.522869320E-03 1.751811394E-06-1.906955975E-05-1.720257187E-05 9.270308914E-05 3.434608734E-03 8.727497869E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 80.80956 COORD 2= 0.00000 HAS ENERGY VALUE -78.3028928801 C -0.7723275126 -0.0088886057 0.0120360614 C 0.7722646385 0.0077035032 -0.0150801258 H -1.1727709823 1.0000116664 -0.0036864279 H -1.1775195582 -0.5558066261 -0.8333876824 H -1.1338434556 -0.4827156415 0.9197814745 H 1.1523076660 -0.1509026096 -1.0193299582 H 1.1816414797 -0.7589166830 0.6355040567 H 1.1509334813 0.9624407842 0.3373637609 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.20137575 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.10652563 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00384265 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00004839 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869452 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7672348998 -0.0010544929 -0.0021412649 C 6.0 0.7613034131 0.0746575231 0.0591477473 H 1.0 -1.2299605178 0.9140832229 0.4340540459 H 1.0 -1.1203070923 -0.0950696077 -1.0549574774 H 1.0 -1.1465001881 -0.8812388919 0.5663932323 H 1.0 1.2240222909 -0.8406830539 -0.3766288629 H 1.0 1.2028020033 -0.9283122127 0.2617594408 H 1.0 1.1405687015 0.9548419221 -0.5093867499 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869452 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869452 3 143.8775280 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07042725E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9100 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 254.12%, TOTAL = 95.45% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -77.740578770 -77.740578770 0.312036312 0.152769144 0.000000000 1.000000000 2 1 0 -77.927669626 -0.187090856 0.305946681 0.052293228 0.000000000 1.000000000 3 2 0 -77.978390463 -0.050720838 0.039976537 0.014221744 0.000000000 1.000000000 4 3 0 -77.981145373 -0.002754910 0.034733875 0.005521418 0.000000000 1.000000000 5 4 0 -77.981924128 -0.000778755 0.004773931 0.001536212 0.000000000 1.000000000 6 5 0 -77.981969554 -0.000045426 0.007271623 0.000804936 0.000000000 1.000000000 7 6 0 -77.981995729 -0.000026176 0.001527402 0.000403829 0.000000000 1.000000000 8 7 0 -77.981997417 -0.000001688 0.000590392 0.000151765 0.000000000 1.000000000 9 8 0 -77.981997743 -0.000000326 0.000083184 0.000028166 0.000000000 1.000000000 10 9 0 -77.981997753 -0.000000010 0.000046834 0.000009950 0.000000000 1.000000000 11 10 0 -77.981997754 -0.000000001 0.000006388 0.000001722 0.000000000 1.000000000 12 11 0 -77.981997754 0.000000000 0.000001552 0.000000514 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -77.9819977544 AFTER 12 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 253.18%, TOTAL = 95.42% NSERCH= 0 ENERGY= -77.9819978 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0089326 0.0208629 0.0104060 2 C 6.0 0.0621329 -0.0974706 -0.0100497 3 H 1.0 -0.0143228 0.0186249 0.0081186 4 H 1.0 0.0027134 -0.0025141 -0.0203380 5 H 1.0 -0.0047988 -0.0190405 0.0115367 6 H 1.0 0.0013620 0.0124413 0.3557125 7 H 1.0 -0.0339907 0.0257107 -0.3266104 8 H 1.0 -0.0220286 0.0413853 -0.0287758 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 0.0061849 2 STRETCH 3 1 1.1143870 0.0244199 3 BEND 3 1 2 110.9854990 0.0097047 4 STRETCH 4 1 1.1144150 0.0185663 5 BEND 4 1 2 110.9869450 -0.0189905 6 TORSION 4 1 2 3 119.9932530 0.0022369 7 STRETCH 5 1 1.1143600 0.0225584 8 BEND 5 1 2 110.9948120 -0.0063465 9 TORSION 5 1 2 3 -120.0061940 -0.0016455 10 STRETCH 6 2 1.1143870 -0.1487535 11 BEND 6 2 1 110.9854990 0.1567150 12 TORSION 6 2 1 3 179.9743770 -0.6187222 13 STRETCH 7 2 1.1144150 -0.0959867 14 BEND 7 2 1 110.9869452 -0.0255833 15 TORSION 7 2 1 3 143.8775280 0.6190668 16 STRETCH 8 2 1.1143600 0.0398722 17 BEND 8 2 1 110.9948120 -0.0797917 18 TORSION 8 2 1 3 -59.9938060 0.0014496 MAXIMUM GRADIENT = 0.6187222 RMS GRADIENT = 0.1579947 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 2.662384 TRIM/QA LAMBDA FOR NON-TS MODES = -1.98053094 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01277319 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00009987 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7663311344 -0.0036523047 -0.0037300033 C 6.0 0.7598699239 0.0749127758 0.0749163306 H 1.0 -1.2277604782 0.9274516612 0.3829929045 H 1.0 -1.1128489036 -0.1439800514 -1.0490511396 H 1.0 -1.1550137921 -0.8519475806 0.5959639447 H 1.0 1.1724243353 -0.7588727676 -0.5985374688 H 1.0 1.2187884879 -0.9320198579 0.3335195457 H 1.0 1.1813428796 0.9108824261 -0.5124911475 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8917425 1.5302442 2 STRETCH 3 1 2.0953188 1.1087950 3 BEND 3 1 2 1.9326573 110.7331069 4 STRETCH 4 1 2.0979047 1.1101634 5 BEND 4 1 2 1.9457077 111.4808366 6 TORSION 4 1 2 3 2.0932745 119.9357937 7 STRETCH 5 1 2.0960734 1.1091943 8 BEND 5 1 2 1.9401057 111.1598659 9 TORSION 5 1 2 3 -2.0937655 -119.9639269 10 STRETCH 6 2 2.1702577 1.1484509 11 BEND 6 2 1 1.8659276 106.9097736 12 TORSION 6 2 1 3 -2.8646520 -164.1324705 13 STRETCH 7 2 2.1474767 1.1363957 14 BEND 7 2 1 1.9487002 111.6522958 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.0885811 1.1052295 17 BEND 8 2 1 1.9734433 113.0699732 18 TORSION 8 2 1 3 -1.0477393 -60.0310416 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5302442 H 1 1.1087950 2 110.7331069 H 1 1.1101634 2 111.4808366 3 119.9357937 0 H 1 1.1091943 2 111.1598659 3 -119.9639269 0 H 2 1.1484509 1 106.9097736 3 -164.1324705 0 H 2 1.1363957 1 111.6522958 3 143.8775280 0 H 2 1.1052295 1 113.0699732 3 -60.0310416 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5302442 * 1.1087950 * 1.1101634 * 2 C 1.5302442 * 0.0000000 2.1845842 * 2.1950610 * 3 H 1.1087950 * 2.1845842 * 0.0000000 1.7921832 * 4 H 1.1101634 * 2.1950610 * 1.7921832 * 0.0000000 5 H 1.1091943 * 2.1902832 * 1.7935748 * 1.7913879 * 6 H 2.1640071 * 1.1484509 * 3.0932150 2.4090516 * 7 H 2.2172739 * 1.1363957 * 3.0733831 2.8229491 * 8 H 2.2110282 * 1.1052295 * 2.5702033 * 2.5814623 * H H H H 1 C 1.1091943 * 2.1640071 * 2.2172739 * 2.2110282 * 2 C 2.1902832 * 1.1484509 * 1.1363957 * 1.1052295 * 3 H 1.7935748 * 3.0932150 3.0733831 2.5702033 * 4 H 1.7913879 * 2.4090516 * 2.8229491 * 2.5814623 * 5 H 0.0000000 2.6177213 * 2.3896079 * 3.1296653 6 H 2.6177213 * 0.0000000 0.9491364 * 1.6719946 * 7 H 2.3896079 * 0.9491364 * 0.0000000 2.0281581 * 8 H 3.1296653 1.6719946 * 2.0281581 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05564553E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9104 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.091404164 -78.091404164 0.110086158 0.035746568 0.000000000 1.000000000 2 1 0 -78.105288902 -0.013884738 0.099744612 0.014168102 0.000000000 1.000000000 3 2 0 -78.108773475 -0.003484572 0.003948198 0.001568295 0.000000000 1.000000000 4 3 0 -78.108799192 -0.000025717 0.001296752 0.000477010 0.000000000 1.000000000 5 4 0 -78.108801599 -0.000002408 0.000096423 0.000052178 0.000000000 1.000000000 6 5 0 -78.108801628 -0.000000029 0.000040203 0.000014731 0.000000000 1.000000000 7 6 0 -78.108801631 -0.000000003 0.000007401 0.000002495 0.000000000 1.000000000 8 7 0 -78.108801631 0.000000000 0.000001284 0.000000679 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1088016309 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 253.09%, TOTAL = 95.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% NSERCH= 1 ENERGY= -78.1088016 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0180388 0.0053958 0.0026381 2 C 6.0 -0.0079473 0.0592168 0.0582961 3 H 1.0 -0.0090848 0.0162896 0.0054999 4 H 1.0 -0.0007040 -0.0041025 -0.0178452 5 H 1.0 -0.0056808 -0.0156808 0.0099151 6 H 1.0 0.0422928 -0.0242847 0.1216614 7 H 1.0 -0.0214969 -0.0481327 -0.1362847 8 H 1.0 -0.0154177 0.0112984 -0.0438805 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5302442 -0.0026707 2 STRETCH 3 1 1.1087950 0.0193780 3 BEND 3 1 2 110.7331069 0.0024235 4 STRETCH 4 1 1.1101634 0.0175412 5 BEND 4 1 2 111.4808366 -0.0103561 6 TORSION 4 1 2 3 119.9357937 0.0037628 7 STRETCH 5 1 1.1091943 0.0193438 8 BEND 5 1 2 111.1598659 -0.0022953 9 TORSION 5 1 2 3 -119.9639269 -0.0020385 10 STRETCH 6 2 1.1484509 -0.0385189 11 BEND 6 2 1 106.9097736 0.1324497 12 TORSION 6 2 1 3 -164.1324705 -0.2271917 13 STRETCH 7 2 1.1363957 0.0029544 14 BEND 7 2 1 111.6522958 -0.0739494 15 TORSION 7 2 1 3 143.8775280 0.2833820 16 STRETCH 8 2 1.1052295 0.0259880 17 BEND 8 2 1 113.0699732 -0.0618285 18 TORSION 8 2 1 3 -60.0310416 -0.0522415 MAXIMUM GRADIENT = 0.2271917 RMS GRADIENT = 0.0685357 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.1268038765 PREDICTED ENERGY CHANGE WAS -0.1896660282 RATIO= 0.669 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.977155 TRIM/QA LAMBDA FOR NON-TS MODES = -0.51639524 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01163205 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002902 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000005 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7676301204 -0.0075415495 -0.0080579459 C 6.0 0.7614789432 0.0699926877 0.0804570676 H 1.0 -1.2240812661 0.9298077899 0.3319481193 H 1.0 -1.1138591045 -0.1822064896 -1.0357736579 H 1.0 -1.1613012773 -0.8174697928 0.6178435241 H 1.0 0.9822241893 -0.7300900678 -0.7197589373 H 1.0 1.3333866669 -0.8421780114 0.3700508987 H 1.0 1.2568718072 0.8985416217 -0.4263538435 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8981407 1.5336300 2 STRETCH 3 1 2.0723116 1.0966201 3 BEND 3 1 2 1.9325333 110.7260036 4 STRETCH 4 1 2.0757607 1.0984452 5 BEND 4 1 2 1.9566051 112.1052142 6 TORSION 4 1 2 3 2.0873636 119.5971271 7 STRETCH 5 1 2.0724303 1.0966829 8 BEND 5 1 2 1.9415353 111.2417757 9 TORSION 5 1 2 3 -2.0907523 -119.7912847 10 STRETCH 6 2 2.1786883 1.1529122 11 BEND 6 2 1 1.6868157 96.6474185 12 TORSION 6 2 1 3 -2.7185633 -155.7622030 13 STRETCH 7 2 2.1068526 1.1148984 14 BEND 7 2 1 2.0772565 119.0180302 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.0603776 1.0903049 17 BEND 8 2 1 2.0539936 117.6851626 18 TORSION 8 2 1 3 -0.9515069 -54.5173324 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5336300 H 1 1.0966201 2 110.7260036 H 1 1.0984452 2 112.1052142 3 119.5971271 0 H 1 1.0966829 2 111.2417757 3 -119.7912847 0 H 2 1.1529122 1 96.6474185 3 -155.7622030 0 H 2 1.1148984 1 119.0180302 3 143.8775280 0 H 2 1.0903049 1 117.6851626 3 -54.5173324 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5336300 * 1.0966201 * 1.0984452 * 2 C 1.5336300 * 0.0000000 2.1782973 * 2.1969224 * 3 H 1.0966201 * 2.1782973 * 0.0000000 1.7661788 * 4 H 1.0984452 * 2.1969224 * 1.7661788 * 0.0000000 5 H 1.0966829 * 2.1848244 * 1.7716254 * 1.7720779 * 6 H 2.0225194 * 1.1529122 * 2.9545105 * 2.1894307 * 7 H 2.2921291 * 1.1148984 * 3.1115957 2.8984335 * 8 H 2.2571146 * 1.0903049 * 2.5944417 * 2.6757754 * H H H H 1 C 1.0966829 * 2.0225194 * 2.2921291 * 2.2571146 * 2 C 2.1848244 * 1.1529122 * 1.1148984 * 1.0903049 * 3 H 1.7716254 * 2.9545105 * 3.1115957 2.5944417 * 4 H 1.7720779 * 2.1894307 * 2.8984335 * 2.6757754 * 5 H 0.0000000 2.5281450 * 2.5070859 * 3.1436610 6 H 2.5281450 * 0.0000000 1.1504626 * 1.6774859 * 7 H 2.5070859 * 1.1504626 * 0.0000000 1.9157818 * 8 H 3.1436610 1.6774859 * 1.9157818 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06518515E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9104 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 288.36%, TOTAL = 95.46% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.164772764 -78.164772764 0.081162023 0.027173913 0.000000000 1.000000000 2 1 0 -78.172793014 -0.008020251 0.048752996 0.009495412 0.000000000 1.000000000 3 2 0 -78.174037671 -0.001244656 0.001634632 0.000468821 0.000000000 1.000000000 4 3 0 -78.174042789 -0.000005118 0.000830903 0.000186821 0.000000000 1.000000000 5 4 0 -78.174043375 -0.000000586 0.000109842 0.000037974 0.000000000 1.000000000 6 5 0 -78.174043382 -0.000000008 0.000016435 0.000007250 0.000000000 1.000000000 7 6 0 -78.174043383 -0.000000001 0.000003289 0.000000792 0.000000000 1.000000000 8 7 0 -78.174043383 0.000000000 0.000000409 0.000000200 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1740433830 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 253.98%, TOTAL = 95.49% NSERCH= 2 ENERGY= -78.1740434 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0172018 -0.0125387 -0.0224985 2 C 6.0 -0.0264350 0.1116692 0.1090480 3 H 1.0 -0.0016417 0.0081841 0.0005881 4 H 1.0 -0.0040436 -0.0031084 -0.0093358 5 H 1.0 -0.0032183 -0.0066497 0.0047673 6 H 1.0 0.0288165 -0.0450188 0.0550790 7 H 1.0 -0.0071985 -0.0498837 -0.1055484 8 H 1.0 -0.0034812 -0.0026541 -0.0320996 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5336300 -0.0060320 2 STRETCH 3 1 1.0966201 0.0078611 3 BEND 3 1 2 110.7260036 -0.0035293 4 STRETCH 4 1 1.0984452 0.0105035 5 BEND 4 1 2 112.1052142 0.0017366 6 TORSION 4 1 2 3 119.5971271 0.0028181 7 STRETCH 5 1 1.0966829 0.0087870 8 BEND 5 1 2 111.2417757 0.0001918 9 TORSION 5 1 2 3 -119.7912847 -0.0005551 10 STRETCH 6 2 1.1529122 -0.0014704 11 BEND 6 2 1 96.6474185 0.0653748 12 TORSION 6 2 1 3 -155.7622030 -0.1528406 13 STRETCH 7 2 1.1148984 0.0097043 14 BEND 7 2 1 119.0180302 -0.0493869 15 TORSION 7 2 1 3 143.8775280 0.2103617 16 STRETCH 8 2 1.0903049 0.0113224 17 BEND 8 2 1 117.6851626 -0.0249389 18 TORSION 8 2 1 3 -54.5173324 -0.0507866 MAXIMUM GRADIENT = 0.1528406 RMS GRADIENT = 0.0433387 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0652417521 PREDICTED ENERGY CHANGE WAS -0.0627672814 RATIO= 1.039 NR STEP HAS LENGTH = 0.755847 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.02138659 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00014251 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000004 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7766667328 -0.0050136662 -0.0088807214 C 6.0 0.7698615973 0.0368869307 0.0772978611 H 1.0 -1.2418249018 0.9517556224 0.2300156175 H 1.0 -1.0738523792 -0.2554343549 -1.0191007443 H 1.0 -1.1798013403 -0.7356639737 0.6881463630 H 1.0 0.8188507858 -0.5717951140 -0.8341548890 H 1.0 1.4745629240 -0.6880076126 0.4004862748 H 1.0 1.2830924974 0.9196359977 -0.2800237401 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9281197 1.5494942 2 STRETCH 3 1 2.0604524 1.0903445 3 BEND 3 1 2 1.9713027 112.9473247 4 STRETCH 4 1 2.0454261 1.0823929 5 BEND 4 1 2 1.9094346 109.4025452 6 TORSION 4 1 2 3 2.0753710 118.9099967 7 STRETCH 5 1 2.0546930 1.0872967 8 BEND 5 1 2 1.9311182 110.6449212 9 TORSION 5 1 2 3 -2.0912224 -119.8182191 10 STRETCH 6 2 2.0732284 1.0971052 11 BEND 6 2 1 1.5541547 89.0465079 12 TORSION 6 2 1 3 -2.4252034 -138.9539195 13 STRETCH 7 2 2.0057169 1.0613797 14 BEND 7 2 1 2.2931392 131.3872005 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.0443401 1.0818182 17 BEND 8 2 1 2.0682647 118.5028382 18 TORSION 8 2 1 3 -0.6837949 -39.1785606 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5494942 H 1 1.0903445 2 112.9473247 H 1 1.0823929 2 109.4025452 3 118.9099967 0 H 1 1.0872967 2 110.6449212 3 -119.8182191 0 H 2 1.0971052 1 89.0465079 3 -138.9539195 0 H 2 1.0613797 1 131.3872005 3 143.8775280 0 H 2 1.0818182 1 118.5028382 3 -39.1785606 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5494942 * 1.0903445 * 1.0823929 * 2 C 1.5494942 * 0.0000000 2.2152178 * 2.1649071 * 3 H 1.0903445 * 2.2152178 * 0.0000000 1.7452261 * 4 H 1.0823929 * 2.1649071 * 1.7452261 * 0.0000000 5 H 1.0872967 * 2.1842977 * 1.7496044 * 1.7766650 * 6 H 1.8836122 * 1.0971052 * 2.7748964 * 1.9278523 * 7 H 2.3879064 * 1.0613797 * 3.1775221 2.9490282 * 8 H 2.2740061 * 1.0818182 * 2.5761172 * 2.7353637 * H H H H 1 C 1.0872967 * 1.8836122 * 2.3879064 * 2.2740061 * 2 C 2.1842977 * 1.0971052 * 1.0613797 * 1.0818182 * 3 H 1.7496044 * 2.7748964 * 3.1775221 2.5761172 * 4 H 1.7766650 * 1.9278523 * 2.9490282 * 2.7353637 * 5 H 0.0000000 2.5177102 * 2.6703313 * 3.1214127 6 H 2.5177102 * 0.0000000 1.4027839 * 1.6573921 * 7 H 2.6703313 * 1.4027839 * 0.0000000 1.7562098 * 8 H 3.1214127 1.6573921 * 1.7562098 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08949405E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9095 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.211136811 -78.211136811 0.084483834 0.025827351 0.000000000 1.000000000 2 1 0 -78.222343902 -0.011207091 0.032776196 0.007978130 0.000000000 1.000000000 3 2 0 -78.223338901 -0.000995000 0.001861908 0.000669856 0.000000000 1.000000000 4 3 0 -78.223345648 -0.000006747 0.000546222 0.000176861 0.000000000 1.000000000 5 4 0 -78.223346301 -0.000000653 0.000061340 0.000026524 0.000000000 1.000000000 6 5 0 -78.223346312 -0.000000011 0.000012691 0.000004933 0.000000000 1.000000000 7 6 0 -78.223346313 -0.000000001 0.000002437 0.000000800 0.000000000 1.000000000 8 7 0 -78.223346313 0.000000000 0.000000461 0.000000162 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2233463129 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 236.60%, TOTAL = 95.44% NSERCH= 3 ENERGY= -78.2233463 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0084378 -0.0173648 -0.0513016 2 C 6.0 -0.0046871 0.0458573 0.1306866 3 H 1.0 -0.0033934 0.0013078 -0.0024908 4 H 1.0 0.0033107 0.0020439 -0.0007833 5 H 1.0 0.0033422 0.0021349 0.0038971 6 H 1.0 -0.0146724 -0.0212751 0.0275008 7 H 1.0 0.0000206 -0.0004059 -0.0864416 8 H 1.0 0.0076416 -0.0122980 -0.0210672 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5494942 -0.0085351 2 STRETCH 3 1 1.0903445 0.0020495 3 BEND 3 1 2 112.9473247 0.0060212 4 STRETCH 4 1 1.0823929 -0.0006508 5 BEND 4 1 2 109.4025452 -0.0067223 6 TORSION 4 1 2 3 118.9099967 -0.0041049 7 STRETCH 5 1 1.0872967 -0.0001755 8 BEND 5 1 2 110.6449212 -0.0077913 9 TORSION 5 1 2 3 -119.8182191 0.0078117 10 STRETCH 6 2 1.0971052 -0.0116987 11 BEND 6 2 1 89.0465079 -0.0287903 12 TORSION 6 2 1 3 -138.9539195 -0.0685798 13 STRETCH 7 2 1.0613797 -0.0260304 14 BEND 7 2 1 131.3872005 0.0331812 15 TORSION 7 2 1 3 143.8775280 0.1215176 16 STRETCH 8 2 1.0818182 0.0005488 17 BEND 8 2 1 118.5028382 0.0136342 18 TORSION 8 2 1 3 -39.1785606 -0.0443237 MAXIMUM GRADIENT = 0.0685798 RMS GRADIENT = 0.0234471 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0493029299 PREDICTED ENERGY CHANGE WAS -0.0536297329 RATIO= 0.919 GDIIS STEP HAS LENGTH = 0.493859 RADIUS OF STEP TAKEN= 0.49386 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01692675 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00019136 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7874627135 -0.0034705001 -0.0028586295 C 6.0 0.7860045413 0.0193783045 0.0535556217 H 1.0 -1.2132448306 0.9800079824 0.1260534116 H 1.0 -1.1236620360 -0.3745452742 -0.9512408747 H 1.0 -1.2233969606 -0.6524888259 0.7408618350 H 1.0 0.8667841018 -0.4458941696 -0.9101906749 H 1.0 1.4696348050 -0.6817314969 0.4538529274 H 1.0 1.2412471280 0.9852403545 -0.0629769752 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9756460 1.5746440 2 STRETCH 3 1 2.0398004 1.0794159 3 BEND 3 1 2 1.9569863 112.1270581 4 STRETCH 4 1 2.0266424 1.0724530 5 BEND 4 1 2 1.9283190 110.4845420 6 TORSION 4 1 2 3 2.0879333 119.6297679 7 STRETCH 5 1 2.0391393 1.0790661 8 BEND 5 1 2 1.9689587 112.8130215 9 TORSION 5 1 2 3 -2.1291440 -121.9909651 10 STRETCH 6 2 2.0281003 1.0732245 11 BEND 6 2 1 1.6075537 92.1060437 12 TORSION 6 2 1 3 -2.1647688 -124.0321185 13 STRETCH 7 2 1.9991331 1.0578957 14 BEND 7 2 1 2.2779518 130.5170243 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.0297763 1.0741113 17 BEND 8 2 1 2.0182555 115.6375238 18 TORSION 8 2 1 3 -0.2821405 -16.1654577 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5746440 H 1 1.0794159 2 112.1270581 H 1 1.0724530 2 110.4845420 3 119.6297679 0 H 1 1.0790661 2 112.8130215 3 -121.9909651 0 H 2 1.0732245 1 92.1060437 3 -124.0321185 0 H 2 1.0578957 1 130.5170243 3 143.8775280 0 H 2 1.0741113 1 115.6375238 3 -16.1654577 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5746440 * 1.0794159 * 1.0724530 * 2 C 1.5746440 * 0.0000000 2.2192484 * 2.1935401 * 3 H 1.0794159 * 2.2192484 * 0.0000000 1.7330328 * 4 H 1.0724530 * 2.1935401 * 1.7330328 * 0.0000000 5 H 1.0790661 * 2.2274402 * 1.7444593 * 1.7176761 * 6 H 1.9379171 * 1.0732245 * 2.7264481 * 1.9921475 * 7 H 2.4006484 * 1.0578957 * 3.1728022 2.9654410 * 8 H 2.2576153 * 1.0741113 * 2.4617658 * 2.8689415 * H H H H 1 C 1.0790661 * 1.9379171 * 2.4006484 * 2.2576153 * 2 C 2.2274402 * 1.0732245 * 1.0578957 * 1.0741113 * 3 H 1.7444593 * 2.7264481 * 3.1728022 2.4617658 * 4 H 1.7176761 * 1.9921475 * 2.9654410 * 2.8689415 * 5 H 0.0000000 2.6716124 * 2.7084404 * 3.0663960 6 H 2.6716124 * 0.0000000 1.5098553 * 1.7047403 * 7 H 2.7084404 * 1.5098553 * 0.0000000 1.7601333 * 8 H 3.0663960 1.7047403 * 1.7601333 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09062956E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9078 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.246279171 -78.246279171 0.077603002 0.030033511 0.000000000 1.000000000 2 1 0 -78.254899162 -0.008619991 0.033237710 0.009087432 0.000000000 1.000000000 3 2 0 -78.255792547 -0.000893385 0.001230601 0.000428087 0.000000000 1.000000000 4 3 0 -78.255794767 -0.000002220 0.000518105 0.000129491 0.000000000 1.000000000 5 4 0 -78.255794952 -0.000000186 0.000029819 0.000012053 0.000000000 1.000000000 6 5 0 -78.255794954 -0.000000002 0.000004583 0.000002014 0.000000000 1.000000000 7 6 0 -78.255794954 0.000000000 0.000001155 0.000000478 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2557949544 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.23% NSERCH= 4 ENERGY= -78.2557950 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0125683 0.0000094 -0.0466897 2 C 6.0 0.0259223 0.0178063 0.0944898 3 H 1.0 -0.0007244 -0.0066349 -0.0033426 4 H 1.0 -0.0006788 0.0022028 0.0117244 5 H 1.0 0.0026187 0.0022801 -0.0086119 6 H 1.0 -0.0223457 -0.0160626 0.0303657 7 H 1.0 0.0061984 0.0101935 -0.0659605 8 H 1.0 0.0015777 -0.0097944 -0.0119751 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5746440 0.0130563 2 STRETCH 3 1 1.0794159 -0.0061586 3 BEND 3 1 2 112.1270581 0.0071777 4 STRETCH 4 1 1.0724530 -0.0109174 5 BEND 4 1 2 110.4845420 0.0087551 6 TORSION 4 1 2 3 119.6297679 0.0042120 7 STRETCH 5 1 1.0790661 -0.0083649 8 BEND 5 1 2 112.8130215 0.0019953 9 TORSION 5 1 2 3 -121.9909651 -0.0073505 10 STRETCH 6 2 1.0732245 -0.0219864 11 BEND 6 2 1 92.1060437 -0.0419414 12 TORSION 6 2 1 3 -124.0321185 -0.0561789 13 STRETCH 7 2 1.0578957 -0.0277089 14 BEND 7 2 1 130.5170243 0.0578016 15 TORSION 7 2 1 3 143.8775280 0.0816916 16 STRETCH 8 2 1.0741113 -0.0068395 17 BEND 8 2 1 115.6375238 0.0089262 18 TORSION 8 2 1 3 -16.1654577 -0.0242566 MAXIMUM GRADIENT = 0.0578016 RMS GRADIENT = 0.0245217 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0324486416 PREDICTED ENERGY CHANGE WAS -0.0194919817 RATIO= 1.665 NR STEP HAS LENGTH = 1.669060 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01766420 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00019968 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000009 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.22% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7892975125 -0.0065517364 0.0053666066 C 6.0 0.7876938425 0.0110362217 0.0225049167 H 1.0 -1.1819401629 0.9956311883 0.0266034270 H 1.0 -1.1195164239 -0.4787400965 -0.9013977428 H 1.0 -1.2193593341 -0.5518516136 0.8318801057 H 1.0 0.9317113713 -0.3077828307 -0.9810876792 H 1.0 1.3929057024 -0.6957178409 0.5226420166 H 1.0 1.2152934712 0.9850652706 0.1694984785 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9804431 1.5771825 2 STRETCH 3 1 2.0344110 1.0765639 3 BEND 3 1 2 1.9327252 110.7369954 4 STRETCH 4 1 2.0302273 1.0743500 5 BEND 4 1 2 1.8980055 108.7477060 6 TORSION 4 1 2 3 2.0745521 118.8630793 7 STRETCH 5 1 2.0400551 1.0795507 8 BEND 5 1 2 1.9775568 113.3056602 9 TORSION 5 1 2 3 -2.1221188 -121.5884518 10 STRETCH 6 2 2.0084373 1.0628192 11 BEND 6 2 1 1.6929829 97.0007728 12 TORSION 6 2 1 3 -1.9046147 -109.1263825 13 STRETCH 7 2 1.9962520 1.0563711 14 BEND 7 2 1 2.1779479 124.7872213 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.0293064 1.0738627 17 BEND 8 2 1 1.9929679 114.1886472 18 TORSION 8 2 1 3 0.1204892 6.9035239 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5771825 H 1 1.0765639 2 110.7369954 H 1 1.0743500 2 108.7477060 3 118.8630793 0 H 1 1.0795507 2 113.3056602 3 -121.5884518 0 H 2 1.0628192 1 97.0007728 3 -109.1263825 0 H 2 1.0563711 1 124.7872213 3 143.8775280 0 H 2 1.0738627 1 114.1886472 3 6.9035239 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5771825 * 1.0765639 * 1.0743500 * 2 C 1.5771825 * 0.0000000 2.2020223 * 2.1750696 * 3 H 1.0765639 * 2.2020223 * 0.0000000 1.7432308 * 4 H 1.0743500 * 2.1750696 * 1.7432308 * 0.0000000 5 H 1.0795507 * 2.2361112 * 1.7448707 * 1.7376898 * 6 H 2.0064157 * 1.0628192 * 2.6798978 * 2.0598816 * 7 H 2.3461745 * 1.0563711 * 3.1203441 2.8960721 * 8 H 2.2424604 * 1.0738627 * 2.4015120 * 2.9564983 * H H H H 1 C 1.0795507 * 2.0064157 * 2.3461745 * 2.2424604 * 2 C 2.2361112 * 1.0628192 * 1.0563711 * 1.0738627 * 3 H 1.7448707 * 2.6798978 * 3.1203441 2.4015120 * 4 H 1.7376898 * 2.0598816 * 2.8960721 * 2.9564983 * 5 H 0.0000000 2.8237434 * 2.6344362 * 2.9543861 * 6 H 2.8237434 * 0.0000000 1.6199990 * 1.7537741 * 7 H 2.6344362 * 1.6199990 * 0.0000000 1.7266408 * 8 H 2.9543861 * 1.7537741 * 1.7266408 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.21% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08993609E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9076 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 236.26%, TOTAL = 95.30% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.273576839 -78.273576839 0.078429960 0.029762375 0.000000000 1.000000000 2 1 0 -78.282135072 -0.008558234 0.033026550 0.009144691 0.000000000 1.000000000 3 2 0 -78.283022086 -0.000887014 0.001141236 0.000409070 0.000000000 1.000000000 4 3 0 -78.283023759 -0.000001673 0.000422113 0.000121671 0.000000000 1.000000000 5 4 0 -78.283023873 -0.000000114 0.000024365 0.000010649 0.000000000 1.000000000 6 5 0 -78.283023875 -0.000000001 0.000004293 0.000001887 0.000000000 1.000000000 7 6 0 -78.283023875 0.000000000 0.000001098 0.000000437 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2830238747 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.25% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.24% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 244.95%, TOTAL = 95.33% NSERCH= 5 ENERGY= -78.2830239 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0244961 0.0058052 -0.0309192 2 C 6.0 0.0346804 -0.0027327 0.0450607 3 H 1.0 0.0014627 -0.0081896 -0.0001306 4 H 1.0 0.0039270 0.0037888 0.0072937 5 H 1.0 0.0021095 0.0018752 -0.0066800 6 H 1.0 -0.0255367 -0.0119703 0.0263451 7 H 1.0 0.0069501 0.0209596 -0.0396723 8 H 1.0 0.0009030 -0.0095363 -0.0012976 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5771825 0.0172889 2 STRETCH 3 1 1.0765639 -0.0081599 3 BEND 3 1 2 110.7369954 0.0033053 4 STRETCH 4 1 1.0743500 -0.0090283 5 BEND 4 1 2 108.7477060 -0.0024577 6 TORSION 4 1 2 3 118.8630793 0.0000278 7 STRETCH 5 1 1.0795507 -0.0069018 8 BEND 5 1 2 113.3056602 0.0014950 9 TORSION 5 1 2 3 -121.5884518 -0.0039374 10 STRETCH 6 2 1.0628192 -0.0247466 11 BEND 6 2 1 97.0007728 -0.0452554 12 TORSION 6 2 1 3 -109.1263825 -0.0383120 13 STRETCH 7 2 1.0563711 -0.0288238 14 BEND 7 2 1 124.7872213 0.0563836 15 TORSION 7 2 1 3 143.8775280 0.0341123 16 STRETCH 8 2 1.0738627 -0.0084678 17 BEND 8 2 1 114.1886472 0.0094592 18 TORSION 8 2 1 3 6.9035239 0.0001733 MAXIMUM GRADIENT = 0.0563836 RMS GRADIENT = 0.0221469 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0272289202 PREDICTED ENERGY CHANGE WAS -0.0288535048 RATIO= 0.944 NR STEP HAS LENGTH = 0.753872 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01770108 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00015612 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7808298356 -0.0106393994 0.0136382869 C 6.0 0.7829710389 0.0090629404 -0.0110959817 H 1.0 -1.1621828508 0.9968947395 -0.0630381719 H 1.0 -1.1660645811 -0.5749186294 -0.8190219522 H 1.0 -1.1991310419 -0.4641789024 0.8997954840 H 1.0 1.0542304132 -0.1526445361 -1.0333635202 H 1.0 1.2544831001 -0.7182104602 0.6141041914 H 1.0 1.1931700183 0.9318284950 0.3712532441 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9557595 1.5641206 2 STRETCH 3 1 2.0409343 1.0800159 3 BEND 3 1 2 1.9178765 109.8862267 4 STRETCH 4 1 2.0354201 1.0770979 5 BEND 4 1 2 1.9304618 110.6073143 6 TORSION 4 1 2 3 2.0776531 119.0407527 7 STRETCH 5 1 2.0405092 1.0797910 8 BEND 5 1 2 1.9884099 113.9274977 9 TORSION 5 1 2 3 -2.1235213 -121.6688071 10 STRETCH 6 2 2.0218850 1.0699355 11 BEND 6 2 1 1.8407452 105.4669285 12 TORSION 6 2 1 3 -1.6502894 -94.5546164 13 STRETCH 7 2 2.0195554 1.0687027 14 BEND 7 2 1 2.0078667 115.0422873 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.0405108 1.0797918 17 BEND 8 2 1 1.9659766 112.6421619 18 TORSION 8 2 1 3 0.4822863 27.6329682 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5641206 H 1 1.0800159 2 109.8862267 H 1 1.0770979 2 110.6073143 3 119.0407527 0 H 1 1.0797910 2 113.9274977 3 -121.6688071 0 H 2 1.0699355 1 105.4669285 3 -94.5546164 0 H 2 1.0687027 1 115.0422873 3 143.8775280 0 H 2 1.0797918 1 112.6421619 3 27.6329682 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5641206 * 1.0800159 * 1.0770979 * 2 C 1.5641206 * 0.0000000 2.1822313 * 2.1891822 * 3 H 1.0800159 * 2.1822313 * 0.0000000 1.7441685 * 4 H 1.0770979 * 2.1891822 * 1.7441685 * 0.0000000 5 H 1.0797910 * 2.2321312 * 1.7501857 * 1.7226985 * 6 H 2.1175043 * 1.0699355 * 2.6787048 * 2.2702351 * 7 H 2.2368985 * 1.0687027 * 3.0397997 2.8166353 * 8 H 2.2164859 * 1.0797918 * 2.3959403 * 3.0418793 H H H H 1 C 1.0797910 * 2.1175043 * 2.2368985 * 2.2164859 * 2 C 2.2321312 * 1.0699355 * 1.0687027 * 1.0797918 * 3 H 1.7501857 * 2.6787048 * 3.0397997 2.3959403 * 4 H 1.7226985 * 2.2702351 * 2.8166353 * 3.0418793 5 H 0.0000000 2.9852630 * 2.4832185 * 2.8198046 * 6 H 2.9852630 * 0.0000000 1.7533157 * 1.7799815 * 7 H 2.4832185 * 1.7533157 * 0.0000000 1.6689411 * 8 H 2.8198046 * 1.7799815 * 1.6689411 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08270767E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9082 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.26% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.289705598 -78.289705598 0.069328458 0.022349449 0.000000000 1.000000000 2 1 0 -78.297968294 -0.008262695 0.029078239 0.006763895 0.000000000 1.000000000 3 2 0 -78.298835537 -0.000867243 0.000886939 0.000510803 0.000000000 1.000000000 4 3 0 -78.298837366 -0.000001829 0.000317764 0.000113305 0.000000000 1.000000000 5 4 0 -78.298837477 -0.000000112 0.000013766 0.000010749 0.000000000 1.000000000 6 5 0 -78.298837478 -0.000000001 0.000004515 0.000002698 0.000000000 1.000000000 7 6 0 -78.298837479 0.000000000 0.000000545 0.000000242 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2988374785 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 311.56%, TOTAL = 95.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% NSERCH= 6 ENERGY= -78.2988375 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0153622 -0.0002322 -0.0076606 2 C 6.0 0.0252473 -0.0069193 -0.0075752 3 H 1.0 0.0026995 -0.0044622 0.0006673 4 H 1.0 0.0001128 0.0034449 0.0079182 5 H 1.0 -0.0028326 -0.0005977 -0.0087792 6 H 1.0 -0.0168438 -0.0024769 0.0101004 7 H 1.0 0.0027302 0.0236367 -0.0035421 8 H 1.0 0.0042488 -0.0123933 0.0088712 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5641206 0.0152784 2 STRETCH 3 1 1.0800159 -0.0051633 3 BEND 3 1 2 109.8862267 -0.0019010 4 STRETCH 4 1 1.0770979 -0.0079663 5 BEND 4 1 2 110.6073143 0.0060298 6 TORSION 4 1 2 3 119.0407527 0.0029141 7 STRETCH 5 1 1.0797910 -0.0058565 8 BEND 5 1 2 113.9274977 0.0113315 9 TORSION 5 1 2 3 -121.6688071 -0.0084073 10 STRETCH 6 2 1.0699355 -0.0135464 11 BEND 6 2 1 105.4669285 -0.0281505 12 TORSION 6 2 1 3 -94.5546164 -0.0074236 13 STRETCH 7 2 1.0687027 -0.0169528 14 BEND 7 2 1 115.0422873 0.0228690 15 TORSION 7 2 1 3 143.8775280 -0.0233650 16 STRETCH 8 2 1.0797918 -0.0058357 17 BEND 8 2 1 112.6421619 0.0137034 18 TORSION 8 2 1 3 27.6329682 0.0246401 MAXIMUM GRADIENT = 0.0281505 RMS GRADIENT = 0.0134904 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0158136038 PREDICTED ENERGY CHANGE WAS -0.0186808646 RATIO= 0.847 GDIIS STEP HAS LENGTH = 0.127743 RADIUS OF STEP TAKEN= 0.12774 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00151859 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000066 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7734058316 -0.0097844697 0.0146934209 C 6.0 0.7730637151 0.0058230375 -0.0135372068 H 1.0 -1.1624038013 0.9989057946 -0.0542136693 H 1.0 -1.1568595430 -0.5667222183 -0.8337244124 H 1.0 -1.1467117539 -0.4553162605 0.9297298866 H 1.0 1.1173838938 -0.1348126878 -1.0330479413 H 1.0 1.2085043955 -0.7533211851 0.6286469577 H 1.0 1.1441603311 0.9584347313 0.3488424044 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9230396 1.5468059 2 STRETCH 3 1 2.0471270 1.0832930 3 BEND 3 1 2 1.9267177 110.3927923 4 STRETCH 4 1 2.0501823 1.0849098 5 BEND 4 1 2 1.9222610 110.1374434 6 TORSION 4 1 2 3 2.0700098 118.6028265 7 STRETCH 5 1 2.0485430 1.0840423 8 BEND 5 1 2 1.9431860 111.3363558 9 TORSION 5 1 2 3 -2.0983191 -120.2248305 10 STRETCH 6 2 2.0507986 1.0852359 11 BEND 6 2 1 1.9103283 109.4537485 12 TORSION 6 2 1 3 -1.6373620 -93.8139312 13 STRETCH 7 2 2.0512967 1.0854994 14 BEND 7 2 1 1.9640569 112.5321689 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.0497220 1.0846662 17 BEND 8 2 1 1.9228429 110.1707833 18 TORSION 8 2 1 3 0.4458787 25.5469684 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5468059 H 1 1.0832930 2 110.3927923 H 1 1.0849098 2 110.1374434 3 118.6028265 0 H 1 1.0840423 2 111.3363558 3 -120.2248305 0 H 2 1.0852359 1 109.4537485 3 -93.8139312 0 H 2 1.0854994 1 112.5321689 3 143.8775280 0 H 2 1.0846662 1 110.1707833 3 25.5469684 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5468059 * 1.0832930 * 1.0849098 * 2 C 1.5468059 * 0.0000000 2.1757533 * 2.1737339 * 3 H 1.0832930 * 2.1757533 * 0.0000000 1.7489594 * 4 H 1.0849098 * 2.1737339 * 1.7489594 * 0.0000000 5 H 1.0840423 * 2.1881362 * 1.7558909 * 1.7669990 * 6 H 2.1652898 * 1.0852359 * 2.7277951 * 2.3234584 * 7 H 2.2040313 * 1.0854994 * 3.0261863 2.7871663 * 8 H 2.1739742 * 1.0846662 * 2.3418647 * 3.0032084 H H H H 1 C 1.0840423 * 2.1652898 * 2.2040313 * 2.1739742 * 2 C 2.1881362 * 1.0852359 * 1.0854994 * 1.0846662 * 3 H 1.7558909 * 2.7277951 * 3.0261863 2.3418647 * 4 H 1.7669990 * 2.3234584 * 2.7871663 * 3.0032084 5 H 0.0000000 3.0135276 2.3930109 * 2.7539457 * 6 H 3.0135276 0.0000000 1.7754114 * 1.7622508 * 7 H 2.3930109 * 1.7754114 * 0.0000000 1.7356667 * 8 H 2.7539457 * 1.7622508 * 1.7356667 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 9.9 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.27% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08006847E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 311.02%, TOTAL = 95.38% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302328908 -78.302328908 0.014747048 0.007372446 0.000000000 1.000000000 2 1 0 -78.302724585 -0.000395678 0.007446828 0.002583957 0.000000000 1.000000000 3 2 0 -78.302772366 -0.000047781 0.000388506 0.000126120 0.000000000 1.000000000 4 3 0 -78.302772535 -0.000000169 0.000051202 0.000020558 0.000000000 1.000000000 5 4 0 -78.302772541 -0.000000006 0.000006599 0.000002667 0.000000000 1.000000000 6 5 0 -78.302772541 0.000000000 0.000001105 0.000000379 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3027725412 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.27% NSERCH= 7 ENERGY= -78.3027725 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0052860 0.0009016 0.0011302 2 C 6.0 0.0035595 -0.0055481 -0.0025394 3 H 1.0 0.0012648 -0.0018312 0.0002148 4 H 1.0 0.0021254 0.0028236 -0.0022236 5 H 1.0 0.0013636 0.0004662 -0.0005667 6 H 1.0 -0.0044028 0.0001942 -0.0017590 7 H 1.0 0.0024138 0.0047753 0.0040907 8 H 1.0 -0.0010382 -0.0017818 0.0016530 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5468059 0.0004819 2 STRETCH 3 1 1.0832930 -0.0021729 3 BEND 3 1 2 110.3927923 -0.0010591 4 STRETCH 4 1 1.0849098 -0.0004618 5 BEND 4 1 2 110.1374434 -0.0044438 6 TORSION 4 1 2 3 118.6028265 -0.0068117 7 STRETCH 5 1 1.0840423 -0.0011396 8 BEND 5 1 2 111.3363558 -0.0021195 9 TORSION 5 1 2 3 -120.2248305 0.0003241 10 STRETCH 6 2 1.0852359 0.0002304 11 BEND 6 2 1 109.4537485 -0.0096667 12 TORSION 6 2 1 3 -93.8139312 0.0009576 13 STRETCH 7 2 1.0854994 0.0000487 14 BEND 7 2 1 112.5321689 0.0052592 15 TORSION 7 2 1 3 143.8775280 -0.0118004 16 STRETCH 8 2 1.0846662 -0.0013678 17 BEND 8 2 1 110.1707833 -0.0013419 18 TORSION 8 2 1 3 25.5469684 0.0041648 MAXIMUM GRADIENT = 0.0096667 RMS GRADIENT = 0.0035073 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0039350627 PREDICTED ENERGY CHANGE WAS -0.0035188763 RATIO= 1.118 GDIIS STEP HAS LENGTH = 0.059631 RADIUS OF STEP TAKEN= 0.05963 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00040880 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.25% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7719859339 -0.0093919681 0.0140110260 C 6.0 0.7716977598 0.0064841859 -0.0143115907 H 1.0 -1.1684920029 1.0005988216 -0.0460712861 H 1.0 -1.1765793651 -0.5798401247 -0.8169637588 H 1.0 -1.1501286307 -0.4600607946 0.9267175954 H 1.0 1.1542018255 -0.1238459183 -1.0229971192 H 1.0 1.1905158415 -0.7632747892 0.6257073085 H 1.0 1.1539135713 0.9610453485 0.3371861021 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9177846 1.5440251 2 STRETCH 3 1 2.0535579 1.0866961 3 BEND 3 1 2 1.9328779 110.7457464 4 STRETCH 4 1 2.0524427 1.0861059 5 BEND 4 1 2 1.9431418 111.3338244 6 TORSION 4 1 2 3 2.0987124 120.2473635 7 STRETCH 5 1 2.0520090 1.0858764 8 BEND 5 1 2 1.9474877 111.5828252 9 TORSION 5 1 2 3 -2.0952502 -120.0489959 10 STRETCH 6 2 2.0534131 1.0866194 11 BEND 6 2 1 1.9473626 111.5756608 12 TORSION 6 2 1 3 -1.6379246 -93.8461692 13 STRETCH 7 2 2.0506460 1.0851551 14 BEND 7 2 1 1.9473893 111.5771856 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.0534868 1.0866584 17 BEND 8 2 1 1.9334495 110.7784988 18 TORSION 8 2 1 3 0.4268929 24.4591607 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5440251 H 1 1.0866961 2 110.7457464 H 1 1.0861059 2 111.3338244 3 120.2473635 0 H 1 1.0858764 2 111.5828252 3 -120.0489959 0 H 2 1.0866194 1 111.5756608 3 -93.8461692 0 H 2 1.0851551 1 111.5771856 3 143.8775280 0 H 2 1.0866584 1 110.7784988 3 24.4591607 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5440251 * 1.0866961 * 1.0861059 * 2 C 1.5440251 * 0.0000000 2.1802773 * 2.1871924 * 3 H 1.0866961 * 2.1802773 * 0.0000000 1.7584447 * 4 H 1.0861059 * 2.1871924 * 1.7584447 * 0.0000000 5 H 1.0858764 * 2.1901180 * 1.7550447 * 1.7479907 * 6 H 2.1905901 * 1.0866194 * 2.7592873 * 2.3838879 * 7 H 2.1895033 * 1.0851551 * 3.0211678 2.7781447 * 8 H 2.1806604 * 1.0866584 * 2.3541492 * 3.0228442 H H H H 1 C 1.0858764 * 2.1905901 * 2.1895033 * 2.1806604 * 2 C 2.1901180 * 1.0866194 * 1.0851551 * 1.0866584 * 3 H 1.7550447 * 2.7592873 * 3.0211678 2.3541492 * 4 H 1.7479907 * 2.3838879 * 2.7781447 * 3.0228442 5 H 0.0000000 3.0371643 2.3793197 * 2.7705055 * 6 H 3.0371643 0.0000000 1.7687324 * 1.7398527 * 7 H 2.3793197 * 1.7687324 * 0.0000000 1.7486750 * 8 H 2.7705055 * 1.7398527 * 1.7486750 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.25% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07755866E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9087 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 301.23%, TOTAL = 95.35% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302983161 -78.302983161 0.006288592 0.002979541 0.000000000 1.000000000 2 1 0 -78.303063278 -0.000080117 0.002904390 0.001018161 0.000000000 1.000000000 3 2 0 -78.303072053 -0.000008775 0.000105663 0.000058102 0.000000000 1.000000000 4 3 0 -78.303072087 -0.000000035 0.000039387 0.000016060 0.000000000 1.000000000 5 4 0 -78.303072090 -0.000000002 0.000002279 0.000000783 0.000000000 1.000000000 6 5 0 -78.303072090 0.000000000 0.000000310 0.000000187 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3030720897 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 254.43%, TOTAL = 95.38% NSERCH= 8 ENERGY= -78.3030721 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0018847 0.0004279 0.0006675 2 C 6.0 -0.0025434 -0.0063344 -0.0005602 3 H 1.0 0.0000179 0.0011411 0.0014899 4 H 1.0 -0.0009945 -0.0000012 0.0002156 5 H 1.0 -0.0017729 -0.0014320 -0.0013966 6 H 1.0 0.0016112 0.0028519 -0.0006695 7 H 1.0 0.0003207 0.0027449 0.0026699 8 H 1.0 0.0014762 0.0006018 -0.0024165 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5440251 0.0008811 2 STRETCH 3 1 1.0866961 0.0009717 3 BEND 3 1 2 110.7457464 -0.0007609 4 STRETCH 4 1 1.0861059 0.0002061 5 BEND 4 1 2 111.3338244 0.0020342 6 TORSION 4 1 2 3 120.2473635 0.0001969 7 STRETCH 5 1 1.0858764 0.0000378 8 BEND 5 1 2 111.5828252 0.0038567 9 TORSION 5 1 2 3 -120.0489959 -0.0036256 10 STRETCH 6 2 1.0866194 0.0008466 11 BEND 6 2 1 111.5756608 0.0029615 12 TORSION 6 2 1 3 -93.8461692 0.0055280 13 STRETCH 7 2 1.0851551 -0.0002487 14 BEND 7 2 1 111.5771856 0.0008630 15 TORSION 7 2 1 3 143.8775280 -0.0072681 16 STRETCH 8 2 1.0866584 0.0002662 17 BEND 8 2 1 110.7784988 0.0031450 18 TORSION 8 2 1 3 24.4591607 -0.0046888 MAXIMUM GRADIENT = 0.0055280 RMS GRADIENT = 0.0024420 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002995485 PREDICTED ENERGY CHANGE WAS -0.0004342657 RATIO= 0.690 GDIIS STEP HAS LENGTH = 0.021001 RADIUS OF STEP TAKEN= 0.02100 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00005373 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000023 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7712886518 -0.0091758791 0.0131310722 C 6.0 0.7716624219 0.0067305637 -0.0147523134 H 1.0 -1.1703276741 0.9990218803 -0.0457137077 H 1.0 -1.1738279540 -0.5820506096 -0.8166296024 H 1.0 -1.1398934676 -0.4543448938 0.9323526193 H 1.0 1.1481850574 -0.1266394766 -1.0255888655 H 1.0 1.1850451321 -0.7665450160 0.6268447659 H 1.0 1.1463684898 0.9596741459 0.3480387008 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9163859 1.5432850 2 STRETCH 3 1 2.0520351 1.0858902 3 BEND 3 1 2 1.9356883 110.9067684 4 STRETCH 4 1 2.0516597 1.0856915 5 BEND 4 1 2 1.9415494 111.2425881 6 TORSION 4 1 2 3 2.1026226 120.4714030 7 STRETCH 5 1 2.0519095 1.0858237 8 BEND 5 1 2 1.9379045 111.0337482 9 TORSION 5 1 2 3 -2.0863329 -119.5380702 10 STRETCH 6 2 2.0539397 1.0868981 11 BEND 6 2 1 1.9410833 111.2158802 12 TORSION 6 2 1 3 -1.6416984 -94.0623898 13 STRETCH 7 2 2.0531917 1.0865023 14 BEND 7 2 1 1.9416209 111.2466829 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.0528754 1.0863349 17 BEND 8 2 1 1.9260836 110.3564606 18 TORSION 8 2 1 3 0.4364186 25.0049443 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5432850 H 1 1.0858902 2 110.9067684 H 1 1.0856915 2 111.2425881 3 120.4714030 0 H 1 1.0858237 2 111.0337482 3 -119.5380702 0 H 2 1.0868981 1 111.2158802 3 -94.0623898 0 H 2 1.0865023 1 111.2466829 3 143.8775280 0 H 2 1.0863349 1 110.3564606 3 25.0049443 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5432850 * 1.0858902 * 1.0856915 * 2 C 1.5432850 * 0.0000000 2.1810379 * 2.1850866 * 3 H 1.0858902 * 2.1810379 * 0.0000000 1.7590093 * 4 H 1.0856915 * 2.1850866 * 1.7590093 * 0.0000000 5 H 1.0858237 * 2.1825774 * 1.7520887 * 1.7539667 * 6 H 2.1856615 * 1.0868981 * 2.7573121 * 2.3754595 * 7 H 2.1857480 * 1.0865023 * 3.0194937 2.7716310 * 8 H 2.1744522 * 1.0863349 * 2.3502490 * 3.0193839 H H H H 1 C 1.0858237 * 2.1856615 * 2.1857480 * 2.1744522 * 2 C 2.1825774 * 1.0868981 * 1.0865023 * 1.0863349 * 3 H 1.7520887 * 2.7573121 * 3.0194937 2.3502490 * 4 H 1.7539667 * 2.3754595 * 2.7716310 * 3.0193839 5 H 0.0000000 3.0292291 2.3656169 * 2.7509755 * 6 H 3.0292291 0.0000000 1.7723924 * 1.7512662 * 7 H 2.3656169 * 1.7723924 * 0.0000000 1.7490172 * 8 H 2.7509755 * 1.7512662 * 1.7490172 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07857468E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303177255 -78.303177255 0.001695036 0.000780431 0.000000000 1.000000000 2 1 0 -78.303188195 -0.000010940 0.000785587 0.000258128 0.000000000 1.000000000 3 2 0 -78.303189290 -0.000001095 0.000033961 0.000021493 0.000000000 1.000000000 4 3 0 -78.303189294 -0.000000005 0.000012167 0.000005731 0.000000000 1.000000000 5 4 0 -78.303189295 0.000000000 0.000001044 0.000000530 0.000000000 1.000000000 6 5 0 -78.303189295 0.000000000 0.000000193 0.000000116 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3031892947 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 206.17%, TOTAL = 95.39% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% NSERCH= 9 ENERGY= -78.3031893 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0013556 0.0007633 -0.0010191 2 C 6.0 -0.0009762 -0.0047782 -0.0017848 3 H 1.0 -0.0000027 0.0003815 0.0020928 4 H 1.0 -0.0001780 0.0004404 -0.0002728 5 H 1.0 -0.0004751 -0.0006805 -0.0004977 6 H 1.0 0.0001429 0.0014473 -0.0015992 7 H 1.0 0.0002047 0.0019376 0.0038598 8 H 1.0 -0.0000712 0.0004886 -0.0007790 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5432850 -0.0007036 2 STRETCH 3 1 1.0858902 0.0002418 3 BEND 3 1 2 110.9067684 -0.0001092 4 STRETCH 4 1 1.0856915 0.0000421 5 BEND 4 1 2 111.2425881 0.0003373 6 TORSION 4 1 2 3 120.4714030 -0.0009959 7 STRETCH 5 1 1.0858237 0.0000189 8 BEND 5 1 2 111.0337482 0.0010249 9 TORSION 5 1 2 3 -119.5380702 -0.0015870 10 STRETCH 6 2 1.0868981 0.0013592 11 BEND 6 2 1 111.2158802 -0.0006725 12 TORSION 6 2 1 3 -94.0623898 0.0031568 13 STRETCH 7 2 1.0865023 0.0009782 14 BEND 7 2 1 111.2466829 -0.0004398 15 TORSION 7 2 1 3 143.8775280 -0.0080490 16 STRETCH 8 2 1.0863349 0.0001439 17 BEND 8 2 1 110.3564606 -0.0002236 18 TORSION 8 2 1 3 25.0049443 -0.0017409 MAXIMUM GRADIENT = 0.0031568 RMS GRADIENT = 0.0010995 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001172049 PREDICTED ENERGY CHANGE WAS -0.0000908391 RATIO= 1.290 GDIIS STEP HAS LENGTH = 0.018552 RADIUS OF STEP TAKEN= 0.01855 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00002821 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000010 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7721708828 -0.0091671468 0.0120902970 C 6.0 0.7717970913 0.0073294489 -0.0148466420 H 1.0 -1.1725731545 0.9980540686 -0.0427798185 H 1.0 -1.1735963412 -0.5858029609 -0.8154153472 H 1.0 -1.1329301190 -0.4493330233 0.9367952334 H 1.0 1.1505180582 -0.1292414641 -1.0235479271 H 1.0 1.1846279263 -0.7683718599 0.6237732444 H 1.0 1.1484043026 0.9565764710 0.3539940126 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9182871 1.5442910 2 STRETCH 3 1 2.0508773 1.0852775 3 BEND 3 1 2 1.9369930 110.9815254 4 STRETCH 4 1 2.0513905 1.0855491 5 BEND 4 1 2 1.9413061 111.2286450 6 TORSION 4 1 2 3 2.1110610 120.9548861 7 STRETCH 5 1 2.0518740 1.0858050 8 BEND 5 1 2 1.9298264 110.5709083 9 TORSION 5 1 2 3 -2.0752596 -118.9036172 10 STRETCH 6 2 2.0523848 1.0860753 11 BEND 6 2 1 1.9428078 111.3146865 12 TORSION 6 2 1 3 -1.6493341 -94.4998801 13 STRETCH 7 2 2.0527482 1.0862675 14 BEND 7 2 1 1.9412977 111.2281631 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.0518513 1.0857929 17 BEND 8 2 1 1.9285713 110.4989979 18 TORSION 8 2 1 3 0.4390749 25.1571368 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5442910 H 1 1.0852775 2 110.9815254 H 1 1.0855491 2 111.2286450 3 120.9548861 0 H 1 1.0858050 2 110.5709083 3 -118.9036172 0 H 2 1.0860753 1 111.3146865 3 -94.4998801 0 H 2 1.0862675 1 111.2281631 3 143.8775280 0 H 2 1.0857929 1 110.4989979 3 25.1571368 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5442910 * 1.0852775 * 1.0855491 * 2 C 1.5442910 * 0.0000000 2.1824049 * 2.1856971 * 3 H 1.0852775 * 2.1824049 * 0.0000000 1.7622627 * 4 H 1.0855491 * 2.1856971 * 1.7622627 * 0.0000000 5 H 1.0858050 * 2.1776475 * 1.7481614 * 1.7579874 * 6 H 2.1871665 * 1.0860753 * 2.7621466 * 2.3776617 * 7 H 2.1862318 * 1.0862675 * 3.0200911 2.7687212 * 8 H 2.1767333 * 1.0857929 * 2.3550130 * 3.0229356 H H H H 1 C 1.0858050 * 2.1871665 * 2.1862318 * 2.1767333 * 2 C 2.1776475 * 1.0860753 * 1.0862675 * 1.0857929 * 3 H 1.7481614 * 2.7621466 * 3.0200911 2.3550130 * 4 H 1.7579874 * 2.3776617 * 2.7687212 * 3.0229356 5 H 0.0000000 3.0264731 2.3602635 * 2.7423941 * 6 H 3.0264731 0.0000000 1.7672912 * 1.7540316 * 7 H 2.3602635 * 1.7672912 * 0.0000000 1.7462931 * 8 H 2.7423941 * 1.7540316 * 1.7462931 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.30% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07871291E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 295.51%, TOTAL = 95.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303220076 -78.303220076 0.001738434 0.000639041 0.000000000 1.000000000 2 1 0 -78.303227919 -0.000007844 0.000799654 0.000226011 0.000000000 1.000000000 3 2 0 -78.303228761 -0.000000842 0.000027162 0.000016672 0.000000000 1.000000000 4 3 0 -78.303228764 -0.000000003 0.000011484 0.000003954 0.000000000 1.000000000 5 4 0 -78.303228764 0.000000000 0.000000727 0.000000385 0.000000000 1.000000000 6 5 0 -78.303228764 0.000000000 0.000000107 0.000000075 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3032287644 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.29% NSERCH= 10 ENERGY= -78.3032288 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0007484 0.0007786 -0.0029692 2 C 6.0 -0.0005426 -0.0034829 -0.0021549 3 H 1.0 0.0000864 -0.0001460 0.0031032 4 H 1.0 0.0002855 0.0002999 -0.0005052 5 H 1.0 0.0003196 0.0001127 0.0001051 6 H 1.0 0.0000502 0.0004911 -0.0007052 7 H 1.0 0.0005890 0.0021642 0.0033277 8 H 1.0 -0.0000396 -0.0002175 -0.0002016 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5442910 0.0000412 2 STRETCH 3 1 1.0852775 -0.0003243 3 BEND 3 1 2 110.9815254 0.0001877 4 STRETCH 4 1 1.0855491 0.0001202 5 BEND 4 1 2 111.2286450 -0.0007504 6 TORSION 4 1 2 3 120.9548861 -0.0010090 7 STRETCH 5 1 1.0858050 -0.0000624 8 BEND 5 1 2 110.5709083 -0.0006508 9 TORSION 5 1 2 3 -118.9036172 0.0002808 10 STRETCH 6 2 1.0860753 0.0006107 11 BEND 6 2 1 111.3146865 -0.0003399 12 TORSION 6 2 1 3 -94.4998801 0.0011158 13 STRETCH 7 2 1.0862675 0.0006348 14 BEND 7 2 1 111.2281631 0.0007138 15 TORSION 7 2 1 3 143.8775280 -0.0075529 16 STRETCH 8 2 1.0857929 -0.0002724 17 BEND 8 2 1 110.4989979 0.0001248 18 TORSION 8 2 1 3 25.1571368 -0.0002072 MAXIMUM GRADIENT = 0.0011158 RMS GRADIENT = 0.0005282 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000394698 PREDICTED ENERGY CHANGE WAS -0.0000367171 RATIO= 1.075 GDIIS STEP HAS LENGTH = 0.010730 RADIUS OF STEP TAKEN= 0.01073 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000749 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% NSERCH= 11 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7719290178 -0.0092063258 0.0115841865 C 6.0 0.7719019914 0.0078334744 -0.0148779334 H 1.0 -1.1725390912 0.9984554297 -0.0406126362 H 1.0 -1.1758667941 -0.5887591255 -0.8124577152 H 1.0 -1.1321441217 -0.4490822568 0.9368346355 H 1.0 1.1512429434 -0.1308114390 -1.0224042644 H 1.0 1.1809843633 -0.7701308579 0.6222232241 H 1.0 1.1486444982 0.9566746336 0.3556349070 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9180240 1.5441518 2 STRETCH 3 1 2.0515457 1.0856312 3 BEND 3 1 2 1.9367801 110.9693244 4 STRETCH 4 1 2.0511079 1.0853996 5 BEND 4 1 2 1.9443864 111.4051340 6 TORSION 4 1 2 3 2.1180671 121.3563039 7 STRETCH 5 1 2.0521888 1.0859715 8 BEND 5 1 2 1.9291149 110.5301432 9 TORSION 5 1 2 3 -2.0718244 -118.7067924 10 STRETCH 6 2 2.0512290 1.0854636 11 BEND 6 2 1 1.9432459 111.3397864 12 TORSION 6 2 1 3 -1.6544349 -94.7921365 13 STRETCH 7 2 2.0514409 1.0855758 14 BEND 7 2 1 1.9377684 111.0259482 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.0523454 1.0860544 17 BEND 8 2 1 1.9290224 110.5248403 18 TORSION 8 2 1 3 0.4379146 25.0906575 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5441518 H 1 1.0856312 2 110.9693244 H 1 1.0853996 2 111.4051340 3 121.3563039 0 H 1 1.0859715 2 110.5301432 3 -118.7067924 0 H 2 1.0854636 1 111.3397864 3 -94.7921365 0 H 2 1.0855758 1 111.0259482 3 143.8775280 0 H 2 1.0860544 1 110.5248403 3 25.0906575 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5441518 * 1.0856312 * 1.0853996 * 2 C 1.5441518 * 0.0000000 2.1823944 * 2.1876607 * 3 H 1.0856312 * 2.1823944 * 0.0000000 1.7649379 * 4 H 1.0853996 * 2.1876607 * 1.7649379 * 0.0000000 5 H 1.0859715 * 2.1771358 * 1.7471120 * 1.7554045 * 6 H 2.1868951 * 1.0854636 * 2.7638961 * 2.3810152 * 7 H 2.1830613 * 1.0855758 * 3.0176682 2.7651315 * 8 H 2.1771310 * 1.0860544 * 2.3551329 * 3.0259145 H H H H 1 C 1.0859715 * 2.1868951 * 2.1830613 * 2.1771310 * 2 C 2.1771358 * 1.0854636 * 1.0855758 * 1.0860544 * 3 H 1.7471120 * 2.7638961 * 3.0176682 2.3551329 * 4 H 1.7554045 * 2.3810152 * 2.7651315 * 3.0259145 5 H 0.0000000 3.0255198 2.3563989 * 2.7415219 * 6 H 3.0255198 0.0000000 1.7647701 * 1.7554557 * 7 H 2.3563989 * 1.7647701 * 0.0000000 1.7475618 * 8 H 2.7415219 * 1.7554557 * 1.7475618 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.28% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07891348E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 302.23%, TOTAL = 95.38% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303235463 -78.303235463 0.000792106 0.000316311 0.000000000 1.000000000 2 1 0 -78.303237274 -0.000001811 0.000370069 0.000109069 0.000000000 1.000000000 3 2 0 -78.303237463 -0.000000189 0.000018678 0.000007889 0.000000000 1.000000000 4 3 0 -78.303237464 -0.000000001 0.000006924 0.000002034 0.000000000 1.000000000 5 4 0 -78.303237464 0.000000000 0.000000314 0.000000167 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3032374638 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 254.48%, TOTAL = 95.42% NSERCH= 11 ENERGY= -78.3032375 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001879 0.0004898 -0.0040479 2 C 6.0 0.0001227 -0.0031161 -0.0022245 3 H 1.0 0.0001350 0.0002622 0.0036132 4 H 1.0 0.0000405 -0.0001404 0.0000692 5 H 1.0 0.0000685 -0.0000096 0.0000074 6 H 1.0 -0.0001281 0.0001258 -0.0001127 7 H 1.0 0.0000028 0.0022638 0.0027253 8 H 1.0 -0.0000534 0.0001245 -0.0000300 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5441518 -0.0000688 2 STRETCH 3 1 1.0856312 0.0000199 3 BEND 3 1 2 110.9693244 -0.0001824 4 STRETCH 4 1 1.0853996 0.0000074 5 BEND 4 1 2 111.4051340 -0.0000891 6 TORSION 4 1 2 3 121.3563039 0.0002970 7 STRETCH 5 1 1.0859715 -0.0000125 8 BEND 5 1 2 110.5301432 -0.0001400 9 TORSION 5 1 2 3 -118.7067924 -0.0000109 10 STRETCH 6 2 1.0854636 0.0000438 11 BEND 6 2 1 111.3397864 -0.0003098 12 TORSION 6 2 1 3 -94.7921365 0.0002716 13 STRETCH 7 2 1.0855758 -0.0000218 14 BEND 7 2 1 111.0259482 -0.0000244 15 TORSION 7 2 1 3 143.8775280 -0.0067839 16 STRETCH 8 2 1.0860544 0.0000800 17 BEND 8 2 1 110.5248403 -0.0001744 18 TORSION 8 2 1 3 25.0906575 -0.0001442 MAXIMUM GRADIENT = 0.0003098 RMS GRADIENT = 0.0001462 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000086993 PREDICTED ENERGY CHANGE WAS -0.0000087364 RATIO= 0.996 GDIIS STEP HAS LENGTH = 0.001587 RADIUS OF STEP TAKEN= 0.00159 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000026 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% NSERCH= 12 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7719229154 -0.0092644941 0.0116283237 C 6.0 0.7719215447 0.0079010831 -0.0149310568 H 1.0 -1.1732419959 0.9980972793 -0.0406115755 H 1.0 -1.1763241446 -0.5881749767 -0.8126095296 H 1.0 -1.1325442844 -0.4489178660 0.9368454155 H 1.0 1.1519146309 -0.1311389678 -1.0221861380 H 1.0 1.1810372438 -0.7700528138 0.6222855188 H 1.0 1.1491748712 0.9564213245 0.3556014576 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9180552 1.5441683 2 STRETCH 3 1 2.0515184 1.0856168 3 BEND 3 1 2 1.9374022 111.0049703 4 STRETCH 4 1 2.0510675 1.0853782 5 BEND 4 1 2 1.9448369 111.4309487 6 TORSION 4 1 2 3 2.1172917 121.3118768 7 STRETCH 5 1 2.0522195 1.0859878 8 BEND 5 1 2 1.9295973 110.5577843 9 TORSION 5 1 2 3 -2.0717156 -118.7005605 10 STRETCH 6 2 2.0512798 1.0854905 11 BEND 6 2 1 1.9439229 111.3785754 12 TORSION 6 2 1 3 -1.6548099 -94.8136236 13 STRETCH 7 2 2.0515785 1.0856486 14 BEND 7 2 1 1.9376709 111.0203636 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.0521635 1.0859581 17 BEND 8 2 1 1.9296062 110.5582928 18 TORSION 8 2 1 3 0.4381862 25.1062196 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5441683 H 1 1.0856168 2 111.0049703 H 1 1.0853782 2 111.4309487 3 121.3118768 0 H 1 1.0859878 2 110.5577843 3 -118.7005605 0 H 2 1.0854905 1 111.3785754 3 -94.8136236 0 H 2 1.0856486 1 111.0203636 3 143.8775280 0 H 2 1.0859581 1 110.5582928 3 25.1062196 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5441683 * 1.0856168 * 1.0853782 * 2 C 1.5441683 * 0.0000000 2.1828443 * 2.1879805 * 3 H 1.0856168 * 2.1828443 * 0.0000000 1.7641570 * 4 H 1.0853782 * 2.1879805 * 1.7641570 * 0.0000000 5 H 1.0859878 * 2.1775105 * 1.7466915 * 1.7555346 * 6 H 2.1874132 * 1.0854905 * 2.7649623 * 2.3819110 * 7 H 2.1830608 * 1.0856486 * 3.0180156 2.7657108 * 8 H 2.1774947 * 1.0859581 * 2.3563408 * 3.0262915 H H H H 1 C 1.0859878 * 2.1874132 * 2.1830608 * 2.1774947 * 2 C 2.1775105 * 1.0854905 * 1.0856486 * 1.0859581 * 3 H 1.7466915 * 2.7649623 * 3.0180156 2.3563408 * 4 H 1.7555346 * 2.3819110 * 2.7657108 * 3.0262915 5 H 0.0000000 3.0261429 2.3568485 * 2.7420914 * 6 H 3.0261429 0.0000000 1.7644676 * 1.7553044 * 7 H 2.3568485 * 1.7644676 * 0.0000000 1.7472403 * 8 H 2.7420914 * 1.7553044 * 1.7472403 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07883962E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303237902 -78.303237902 0.000106617 0.000079335 0.000000000 1.000000000 2 1 0 -78.303237948 -0.000000046 0.000041133 0.000016633 0.000000000 1.000000000 3 2 0 -78.303237952 -0.000000004 0.000002847 0.000001561 0.000000000 1.000000000 4 3 0 -78.303237952 0.000000000 0.000000957 0.000000489 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3032379522 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.0 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 252.11%, TOTAL = 95.40% NSERCH= 12 ENERGY= -78.3032380 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000189 0.0003496 -0.0039735 2 C 6.0 0.0000115 -0.0029007 -0.0022902 3 H 1.0 0.0000100 0.0001674 0.0035772 4 H 1.0 -0.0000375 -0.0000140 0.0000577 5 H 1.0 -0.0000130 0.0000635 0.0000292 6 H 1.0 -0.0000177 0.0000973 -0.0000891 7 H 1.0 0.0000637 0.0022362 0.0027348 8 H 1.0 0.0000019 0.0000007 -0.0000461 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5441683 0.0000477 2 STRETCH 3 1 1.0856168 -0.0000205 3 BEND 3 1 2 111.0049703 0.0001253 4 STRETCH 4 1 1.0853782 -0.0000224 5 BEND 4 1 2 111.4309487 0.0001031 6 TORSION 4 1 2 3 121.3118768 0.0000832 7 STRETCH 5 1 1.0859878 0.0000035 8 BEND 5 1 2 110.5577843 0.0000253 9 TORSION 5 1 2 3 -118.7005605 0.0001344 10 STRETCH 6 2 1.0854905 0.0000640 11 BEND 6 2 1 111.3785754 -0.0000846 12 TORSION 6 2 1 3 -94.8136236 0.0002086 13 STRETCH 7 2 1.0856486 0.0000268 14 BEND 7 2 1 111.0203636 0.0000702 15 TORSION 7 2 1 3 143.8775280 -0.0067658 16 STRETCH 8 2 1.0859581 -0.0000145 17 BEND 8 2 1 110.5582928 0.0000170 18 TORSION 8 2 1 3 25.1062196 -0.0000826 MAXIMUM GRADIENT = 0.0002086 RMS GRADIENT = 0.0000826 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000004884 PREDICTED ENERGY CHANGE WAS -0.0000004020 RATIO= 1.215 GDIIS STEP HAS LENGTH = 0.001165 RADIUS OF STEP TAKEN= 0.00117 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000012 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% NSERCH= 13 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7719242401 -0.0092954121 0.0116984750 C 6.0 0.7718643594 0.0079704117 -0.0149728537 H 1.0 -1.1729495100 0.9981931856 -0.0406763476 H 1.0 -1.1761484349 -0.5879011304 -0.8128561150 H 1.0 -1.1325760448 -0.4493358441 0.9366995570 H 1.0 1.1520877047 -0.1316186347 -1.0220425430 H 1.0 1.1809016254 -0.7699344122 0.6223898123 H 1.0 1.1493976478 0.9563734667 0.3554731733 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9179554 1.5441155 2 STRETCH 3 1 2.0515479 1.0856324 3 BEND 3 1 2 1.9370337 110.9838570 4 STRETCH 4 1 2.0510904 1.0853903 5 BEND 4 1 2 1.9446256 111.4188392 6 TORSION 4 1 2 3 2.1166840 121.2770613 7 STRETCH 5 1 2.0521872 1.0859707 8 BEND 5 1 2 1.9297278 110.5652596 9 TORSION 5 1 2 3 -2.0722874 -118.7333235 10 STRETCH 6 2 2.0512403 1.0854696 11 BEND 6 2 1 1.9442120 111.3951441 12 TORSION 6 2 1 3 -1.6552587 -94.8393385 13 STRETCH 7 2 2.0516183 1.0856696 14 BEND 7 2 1 1.9374872 111.0098410 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.0520981 1.0859236 17 BEND 8 2 1 1.9299272 110.5766830 18 TORSION 8 2 1 3 0.4383374 25.1148805 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5441155 H 1 1.0856324 2 110.9838570 H 1 1.0853903 2 111.4188392 3 121.2770613 0 H 1 1.0859707 2 110.5652596 3 -118.7333235 0 H 2 1.0854696 1 111.3951441 3 -94.8393385 0 H 2 1.0856696 1 111.0098410 3 143.8775280 0 H 2 1.0859236 1 110.5766830 3 25.1148805 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5441155 * 1.0856324 * 1.0853903 * 2 C 1.5441155 * 0.0000000 2.1825450 * 2.1877921 * 3 H 1.0856324 * 2.1825450 * 0.0000000 1.7640768 * 4 H 1.0853903 * 2.1877921 * 1.7640768 * 0.0000000 5 H 1.0859707 * 2.1775451 * 1.7470644 * 1.7555751 * 6 H 2.1875570 * 1.0854696 * 2.7650230 * 2.3817297 * 7 H 2.1828982 * 1.0856696 * 3.0177056 2.7656377 * 8 H 2.1776536 * 1.0859236 * 2.3562639 * 3.0262092 H H H H 1 C 1.0859707 * 2.1875570 * 2.1828982 * 2.1776536 * 2 C 2.1775451 * 1.0854696 * 1.0856696 * 1.0859236 * 3 H 1.7470644 * 2.7650230 * 3.0177056 2.3562639 * 4 H 1.7555751 * 2.3817297 * 2.7656377 * 3.0262092 5 H 0.0000000 3.0261036 2.3566402 * 2.7424891 * 6 H 3.0261036 0.0000000 1.7642095 * 1.7553585 * 7 H 2.3566402 * 1.7642095 * 0.0000000 1.7471050 * 8 H 2.7424891 * 1.7553585 * 1.7471050 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07886832E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303238135 -78.303238135 0.000134496 0.000063579 0.000000000 1.000000000 2 1 0 -78.303238173 -0.000000039 0.000060469 0.000020783 0.000000000 1.000000000 3 2 0 -78.303238177 -0.000000004 0.000001483 0.000000979 0.000000000 1.000000000 4 3 0 -78.303238177 0.000000000 0.000000600 0.000000175 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3032381774 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.30% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 252.98%, TOTAL = 95.39% NSERCH= 13 ENERGY= -78.3032382 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000475 0.0002863 -0.0038185 2 C 6.0 -0.0000955 -0.0027382 -0.0023831 3 H 1.0 0.0000621 0.0002021 0.0035105 4 H 1.0 -0.0000248 -0.0000052 0.0000355 5 H 1.0 0.0000020 0.0000232 0.0000138 6 H 1.0 0.0000145 0.0000559 -0.0000523 7 H 1.0 0.0000668 0.0022202 0.0027259 8 H 1.0 0.0000226 -0.0000443 -0.0000319 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5441155 -0.0000018 2 STRETCH 3 1 1.0856324 -0.0000047 3 BEND 3 1 2 110.9838570 -0.0000043 4 STRETCH 4 1 1.0853903 -0.0000149 5 BEND 4 1 2 111.4188392 0.0000682 6 TORSION 4 1 2 3 121.2770613 0.0000458 7 STRETCH 5 1 1.0859707 0.0000017 8 BEND 5 1 2 110.5652596 -0.0000057 9 TORSION 5 1 2 3 -118.7333235 0.0000517 10 STRETCH 6 2 1.0854696 0.0000464 11 BEND 6 2 1 111.3951441 -0.0000021 12 TORSION 6 2 1 3 -94.8393385 0.0001194 13 STRETCH 7 2 1.0856696 0.0000347 14 BEND 7 2 1 111.0098410 0.0000706 15 TORSION 7 2 1 3 143.8775280 -0.0067340 16 STRETCH 8 2 1.0859236 -0.0000417 17 BEND 8 2 1 110.5766830 0.0000817 18 TORSION 8 2 1 3 25.1148805 -0.0000244 MAXIMUM GRADIENT = 0.0001194 RMS GRADIENT = 0.0000479 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000002252 PREDICTED ENERGY CHANGE WAS -0.0000001676 RATIO= 1.344 GDIIS STEP HAS LENGTH = 0.001086 RADIUS OF STEP TAKEN= 0.00109 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000012 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% NSERCH= 14 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7719254006 -0.0093017164 0.0117689994 C 6.0 0.7718801652 0.0080188015 -0.0150005293 H 1.0 -1.1729757489 0.9981765947 -0.0406289964 H 1.0 -1.1758731496 -0.5875990183 -0.8131650619 H 1.0 -1.1327241986 -0.4497067839 0.9365132631 H 1.0 1.1520330155 -0.1322088366 -1.0219519972 H 1.0 1.1806514368 -0.7699099816 0.6224327759 H 1.0 1.1494272555 0.9565235512 0.3552773597 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9179918 1.5441348 2 STRETCH 3 1 2.0515495 1.0856332 3 BEND 3 1 2 1.9370189 110.9830105 4 STRETCH 4 1 2.0511302 1.0854113 5 BEND 4 1 2 1.9443024 111.4003231 6 TORSION 4 1 2 3 2.1161520 121.2465798 7 STRETCH 5 1 2.0521454 1.0859486 8 BEND 5 1 2 1.9299520 110.5781067 9 TORSION 5 1 2 3 -2.0727649 -118.7606808 10 STRETCH 6 2 2.0511419 1.0854175 11 BEND 6 2 1 1.9442097 111.3950100 12 TORSION 6 2 1 3 -1.6558697 -94.8743469 13 STRETCH 7 2 2.0515398 1.0856281 14 BEND 7 2 1 1.9371705 110.9916950 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.0521667 1.0859598 17 BEND 8 2 1 1.9299415 110.5775015 18 TORSION 8 2 1 3 0.4382213 25.1082315 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5441348 H 1 1.0856332 2 110.9830105 H 1 1.0854113 2 111.4003231 3 121.2465798 0 H 1 1.0859486 2 110.5781067 3 -118.7606808 0 H 2 1.0854175 1 111.3950100 3 -94.8743469 0 H 2 1.0856281 1 110.9916950 3 143.8775280 0 H 2 1.0859598 1 110.5775015 3 25.1082315 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5441348 * 1.0856332 * 1.0854113 * 2 C 1.5441348 * 0.0000000 2.1825521 * 2.1875946 * 3 H 1.0856332 * 2.1825521 * 0.0000000 1.7639458 * 4 H 1.0854113 * 2.1875946 * 1.7639458 * 0.0000000 5 H 1.0859486 * 2.1777073 * 1.7472245 * 1.7556339 * 6 H 2.1875331 * 1.0854175 * 2.7652182 * 2.3812012 * 7 H 2.1826570 * 1.0856281 * 3.0175059 2.7653909 * 8 H 2.1777081 * 1.0859598 * 2.3562751 * 3.0259865 H H H H 1 C 1.0859486 * 2.1875331 * 2.1826570 * 2.1777081 * 2 C 2.1777073 * 1.0854175 * 1.0856281 * 1.0859598 * 3 H 1.7472245 * 2.7652182 * 3.0175059 2.3562751 * 4 H 1.7556339 * 2.3812012 * 2.7653909 * 3.0259865 5 H 0.0000000 3.0259720 2.3564557 * 2.7429062 * 6 H 3.0259720 0.0000000 1.7639396 * 1.7555927 * 7 H 2.3564557 * 1.7639396 * 0.0000000 1.7472606 * 8 H 2.7429062 * 1.7555927 * 1.7472606 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07888474E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9088 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303238218 -78.303238218 0.000148017 0.000072916 0.000000000 1.000000000 2 1 0 -78.303238266 -0.000000048 0.000068494 0.000023885 0.000000000 1.000000000 3 2 0 -78.303238271 -0.000000005 0.000001544 0.000000719 0.000000000 1.000000000 4 3 0 -78.303238271 0.000000000 0.000000529 0.000000167 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3032382713 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.30% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 744.44%, TOTAL = 95.43% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% NSERCH= 14 ENERGY= -78.3032383 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000594 0.0002693 -0.0036656 2 C 6.0 -0.0000316 -0.0027036 -0.0024633 3 H 1.0 0.0000676 0.0002028 0.0034661 4 H 1.0 -0.0000052 0.0000040 -0.0000002 5 H 1.0 -0.0000010 0.0000138 -0.0000037 6 H 1.0 0.0000007 0.0000027 -0.0000032 7 H 1.0 0.0000221 0.0022108 0.0026712 8 H 1.0 0.0000068 0.0000002 -0.0000013 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5441348 -0.0000111 2 STRETCH 3 1 1.0856332 -0.0000041 3 BEND 3 1 2 110.9830105 -0.0000183 4 STRETCH 4 1 1.0854113 0.0000000 5 BEND 4 1 2 111.4003231 0.0000114 6 TORSION 4 1 2 3 121.2465798 -0.0000067 7 STRETCH 5 1 1.0859486 -0.0000085 8 BEND 5 1 2 110.5781067 0.0000082 9 TORSION 5 1 2 3 -118.7606808 0.0000209 10 STRETCH 6 2 1.0854175 0.0000029 11 BEND 6 2 1 111.3950100 -0.0000005 12 TORSION 6 2 1 3 -94.8743469 0.0000061 13 STRETCH 7 2 1.0856281 -0.0000075 14 BEND 7 2 1 110.9916950 0.0000071 15 TORSION 7 2 1 3 143.8775280 -0.0066416 16 STRETCH 8 2 1.0859598 0.0000021 17 BEND 8 2 1 110.5775015 0.0000133 18 TORSION 8 2 1 3 25.1082315 -0.0000022 MAXIMUM GRADIENT = 0.0000209 RMS GRADIENT = 0.0000093 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7719254006 -0.0093017164 0.0117689994 C 6.0 0.7718801652 0.0080188015 -0.0150005293 H 1.0 -1.1729757489 0.9981765947 -0.0406289964 H 1.0 -1.1758731496 -0.5875990183 -0.8131650619 H 1.0 -1.1327241986 -0.4497067839 0.9365132631 H 1.0 1.1520330155 -0.1322088366 -1.0219519972 H 1.0 1.1806514368 -0.7699099816 0.6224327759 H 1.0 1.1494272555 0.9565235512 0.3552773597 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9179918 1.5441348 2 STRETCH 3 1 2.0515495 1.0856332 3 BEND 3 1 2 1.9370189 110.9830105 4 STRETCH 4 1 2.0511302 1.0854113 5 BEND 4 1 2 1.9443024 111.4003231 6 TORSION 4 1 2 3 2.1161520 121.2465798 7 STRETCH 5 1 2.0521454 1.0859486 8 BEND 5 1 2 1.9299520 110.5781067 9 TORSION 5 1 2 3 -2.0727649 -118.7606808 10 STRETCH 6 2 2.0511419 1.0854175 11 BEND 6 2 1 1.9442097 111.3950100 12 TORSION 6 2 1 3 -1.6558697 -94.8743469 13 STRETCH 7 2 2.0515398 1.0856281 14 BEND 7 2 1 1.9371705 110.9916950 15 TORSION 7 2 1 3 2.5111366 143.8775280 16 STRETCH 8 2 2.0521667 1.0859598 17 BEND 8 2 1 1.9299415 110.5775015 18 TORSION 8 2 1 3 0.4382213 25.1082315 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5441348 H 1 1.0856332 2 110.9830105 H 1 1.0854113 2 111.4003231 3 121.2465798 0 H 1 1.0859486 2 110.5781067 3 -118.7606808 0 H 2 1.0854175 1 111.3950100 3 -94.8743469 0 H 2 1.0856281 1 110.9916950 3 143.8775280 0 H 2 1.0859598 1 110.5775015 3 25.1082315 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5441348 * 1.0856332 * 1.0854113 * 2 C 1.5441348 * 0.0000000 2.1825521 * 2.1875946 * 3 H 1.0856332 * 2.1825521 * 0.0000000 1.7639458 * 4 H 1.0854113 * 2.1875946 * 1.7639458 * 0.0000000 5 H 1.0859486 * 2.1777073 * 1.7472245 * 1.7556339 * 6 H 2.1875331 * 1.0854175 * 2.7652182 * 2.3812012 * 7 H 2.1826570 * 1.0856281 * 3.0175059 2.7653909 * 8 H 2.1777081 * 1.0859598 * 2.3562751 * 3.0259865 H H H H 1 C 1.0859486 * 2.1875331 * 2.1826570 * 2.1777081 * 2 C 2.1777073 * 1.0854175 * 1.0856281 * 1.0859598 * 3 H 1.7472245 * 2.7652182 * 3.0175059 2.3562751 * 4 H 1.7556339 * 2.3812012 * 2.7653909 * 3.0259865 5 H 0.0000000 3.0259720 2.3564557 * 2.7429062 * 6 H 3.0259720 0.0000000 1.7639396 * 1.7555927 * 7 H 2.3564557 * 1.7639396 * 0.0000000 1.7472606 * 8 H 2.7429062 * 1.7555927 * 1.7472606 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.1933701215 ELECTRONIC ENERGY = -120.4966083928 TOTAL ENERGY = -78.3032382713 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0347 -11.0343 -0.9790 -0.8132 -0.5719 A A A A A 1 C 1 S -0.702320 0.700512 0.165377 0.145595 0.000973 2 C 1 S -0.030708 0.022709 -0.454966 -0.437058 -0.003627 3 C 1 X -0.002563 -0.003343 -0.056375 0.148015 0.006967 4 C 1 Y -0.000034 -0.000033 -0.000853 0.001705 0.151866 5 C 1 Z -0.000028 0.000127 -0.000539 -0.004349 0.369560 6 C 2 S 0.699790 0.703040 0.165375 -0.145597 0.000969 7 C 2 S 0.030626 0.022819 -0.454960 0.437064 -0.003614 8 C 2 X -0.002573 0.003336 0.056339 0.148057 0.002680 9 C 2 Y 0.000017 0.000081 -0.000245 0.002907 0.139713 10 C 2 Z 0.000101 -0.000004 -0.002228 -0.001305 0.374331 11 H 3 S 0.005048 -0.004892 -0.112362 -0.168787 0.099267 12 H 4 S 0.005036 -0.004889 -0.111968 -0.169112 -0.307641 13 H 5 S 0.005052 -0.004900 -0.112585 -0.168757 0.208160 14 H 6 S -0.005018 -0.004908 -0.111968 0.169111 -0.307641 15 H 7 S -0.005030 -0.004910 -0.112357 0.168798 0.099412 16 H 8 S -0.005035 -0.004918 -0.112583 0.168754 0.208005 6 7 8 9 10 -0.5702 -0.4712 -0.4605 -0.4579 0.6389 A A A A A 1 C 1 S -0.000258 -0.022284 0.000379 -0.000710 -0.004000 2 C 1 S 0.000875 0.094533 -0.001251 0.002972 0.023381 3 C 1 X -0.007350 0.539947 0.007047 0.003275 0.007156 4 C 1 Y 0.373806 -0.001726 0.147211 0.377270 0.640264 5 C 1 Z -0.142579 -0.009176 0.380680 -0.158777 -0.322287 6 C 2 S 0.000266 -0.022287 -0.000346 -0.000709 0.003996 7 C 2 S -0.000902 0.094544 0.001107 0.002964 -0.023365 8 C 2 X -0.007509 -0.540012 -0.002124 -0.003496 0.008706 9 C 2 Y 0.371206 -0.000470 -0.150291 -0.384797 0.689089 10 C 2 Z -0.149250 0.003794 -0.379574 0.139525 -0.197368 11 H 3 S 0.300917 -0.150900 0.112283 0.367493 -0.664418 12 H 4 S -0.071822 -0.143070 -0.377645 -0.084184 0.105074 13 H 5 S -0.229212 -0.137169 0.267320 -0.292280 0.550385 14 H 6 S 0.071648 -0.142609 0.378001 -0.083565 -0.103248 15 H 7 S -0.300890 -0.151017 -0.112714 0.367284 0.663717 16 H 8 S 0.229324 -0.137513 -0.266693 -0.292723 -0.551571 11 12 13 14 15 0.6434 0.6821 0.7364 0.7858 0.8021 A A A A A 1 C 1 S -0.002150 0.102254 0.149441 -0.173040 0.001322 2 C 1 S 0.013914 -0.588332 -0.968297 1.105685 -0.008556 3 C 1 X -0.018678 -0.972177 0.443214 -0.238438 -0.012150 4 C 1 Y -0.302608 0.011895 -0.007213 -0.066984 0.779123 5 C 1 Z -0.652344 0.025515 -0.019983 -0.110041 -0.344479 6 C 2 S -0.002025 -0.102284 0.149419 0.173042 0.001531 7 C 2 S 0.013194 0.588525 -0.968166 -1.105695 -0.009883 8 C 2 X 0.002168 -0.972484 -0.443788 -0.235335 0.011405 9 C 2 Y -0.219952 -0.000532 -0.004404 0.028554 -0.805784 10 C 2 Z -0.684950 -0.005471 -0.009630 0.131411 0.276653 11 H 3 S 0.230979 -0.067630 0.530917 -0.491774 -0.648445 12 H 4 S -0.706168 -0.032680 0.512022 -0.652215 0.119404 13 H 5 S 0.455985 -0.039740 0.521382 -0.476560 0.544127 14 H 6 S -0.706504 0.031994 0.511952 0.652181 0.119752 15 H 7 S 0.232782 0.067554 0.531006 0.492388 -0.647883 16 H 8 S 0.454623 0.040198 0.521364 0.476002 0.544860 16 0.8073 A 1 C 1 S 0.029840 2 C 1 S -0.190945 3 C 1 X 0.006231 4 C 1 Y -0.363850 5 C 1 Z -0.762872 6 C 2 S -0.029829 7 C 2 S 0.190879 8 C 2 X 0.026567 9 C 2 Y 0.251324 10 C 2 Z 0.806414 11 H 3 S 0.351635 12 H 4 S -0.596611 13 H 5 S 0.507936 14 H 6 S 0.596573 15 H 7 S -0.351855 16 H 8 S -0.507554 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.2073905640 TWO ELECTRON ENERGY = 67.7107821712 NUCLEAR REPULSION ENERGY = 42.1933701215 ------------------ TOTAL ENERGY = -78.3032382713 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7107821712 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.8830494264 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.1933701215 ------------------ TOTAL POTENTIAL ENERGY = -155.9788971337 TOTAL KINETIC ENERGY = 77.6756588624 VIRIAL RATIO (V/T) = 2.0080794861 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.004999 0.997978 0.719626 0.577623 0.557703 2 0.997774 1.005203 0.719611 0.577641 0.557587 3 -0.000464 -0.000528 0.093565 0.140593 0.029831 4 -0.000464 -0.000528 0.092723 0.141131 0.283201 5 -0.000464 -0.000529 0.094099 0.140637 0.129376 6 -0.000460 -0.000531 0.092725 0.141130 0.283202 7 -0.000461 -0.000532 0.093553 0.140612 0.029917 8 -0.000460 -0.000533 0.094097 0.140633 0.129183 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.558153 0.836405 0.461355 0.462496 2 0.558194 0.836399 0.461442 0.462482 3 0.269614 0.059826 0.029783 0.318970 4 0.015245 0.053938 0.338623 0.016985 5 0.156952 0.049836 0.170156 0.201553 6 0.015171 0.053605 0.339281 0.016738 7 0.269565 0.059915 0.030009 0.318609 8 0.157106 0.050077 0.169350 0.202167 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98531 2 C 1 S 1.18209 1.01173 3 C 1 X 0.96272 0.99865 4 C 1 Y 1.01958 1.04468 5 C 1 Z 1.01993 1.04509 6 C 2 S 1.99201 1.98531 7 C 2 S 1.18209 1.01173 8 C 2 X 0.96271 0.99864 9 C 2 Y 1.02073 1.04607 10 C 2 Z 1.01878 1.04370 11 H 3 S 0.94119 0.97151 12 H 4 S 0.94085 0.97122 13 H 5 S 0.94162 0.97181 14 H 6 S 0.94086 0.97123 15 H 7 S 0.94119 0.97151 16 H 8 S 0.94162 0.97182 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7215627 2 0.3599437 4.7215646 3 0.3852599 -0.0202355 0.6239963 4 0.3855011 -0.0200237 -0.0217670 0.6223157 5 0.3847077 -0.0203804 -0.0227232 -0.0221793 0.6255511 6 -0.0200269 0.3854952 0.0004921 -0.0051654 0.0016815 7 -0.0202305 0.3852626 0.0017094 0.0004921 -0.0055397 8 -0.0203805 0.3847071 -0.0055422 0.0016813 0.0004988 6 7 8 6 0.6223323 7 -0.0217672 0.6239842 8 -0.0221811 -0.0227225 0.6255586 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176337 -0.176337 6.085455 -0.085455 2 C 6.176334 -0.176334 6.085453 -0.085453 3 H 0.941190 0.058810 0.971506 0.028494 4 H 0.940855 0.059145 0.971222 0.028778 5 H 0.941616 0.058384 0.971814 0.028186 6 H 0.940860 0.059140 0.971226 0.028774 7 H 0.941188 0.058812 0.971506 0.028494 8 H 0.941620 0.058380 0.971817 0.028183 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.544 1.006 1 3 1.086 0.985 1 4 1.085 0.985 1 5 1.086 0.985 2 6 1.085 0.985 2 7 1.086 0.985 2 8 1.086 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000115 0.003694 0.009310 0.010017 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3032382713 -5.936446982E-05 2.692680083E-04-3.665619266E-03-3.163858497E-05-2.703637499E-03 -2.463287111E-03 6.760187769E-05 2.027681499E-04 3.466131283E-03-5.199369307E-06 3.983514837E-06-2.313620414E-07-9.710918779E-07 1.383520106E-05-3.749551319E-06 7.427605319E-07 2.749394829E-06-3.206145240E-06 2.205182838E-05 2.210829934E-03 2.671242843E-03 6.777049908E-06 2.032966161E-07-1.280689182E-06 1.149046679E-04 3.694235707E-03 9.309969747E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 83.87078 COORD 2= 0.00000 HAS ENERGY VALUE -78.3032382713 C -0.7719254006 -0.0093017164 0.0117689994 C 0.7718801652 0.0080188015 -0.0150005293 H -1.1729757489 0.9981765947 -0.0406289964 H -1.1758731496 -0.5875990183 -0.8131650619 H -1.1327241986 -0.4497067839 0.9365132631 H 1.1520330155 -0.1322088366 -1.0219519972 H 1.1806514368 -0.7699099816 0.6224327759 H 1.1494272555 0.9565235512 0.3552773597 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.21048755 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.11611244 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00446970 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00006536 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869454 15 TORSION 7 2 1 3 2.5645650 146.9387520 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7673192957 -0.0010054366 -0.0022009589 C 6.0 0.7610412888 0.0759660645 0.0618875617 H 1.0 -1.2313738565 0.9196838254 0.4206974132 H 1.0 -1.1177396945 -0.1090430335 -1.0545574640 H 1.0 -1.1477680954 -0.8737058490 0.5769802828 H 1.0 1.2250881189 -0.8449205049 -0.3605894811 H 1.0 1.2050545939 -0.9332242200 0.2240848211 H 1.0 1.1414900885 0.9486664769 -0.5172936799 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869454 15 TORSION 7 2 1 3 2.5645650 146.9387520 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869454 3 146.9387520 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.31% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.11625324E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9101 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 265.92%, TOTAL = 95.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -77.668964553 -77.668964553 0.361665704 0.162800624 0.000000000 1.000000000 2 1 0 -77.883027559 -0.214063007 0.342082102 0.055071125 0.000000000 1.000000000 3 2 0 -77.940889089 -0.057861530 0.044405375 0.015795554 0.000000000 1.000000000 4 3 0 -77.944213314 -0.003324225 0.042181569 0.005852200 0.000000000 1.000000000 5 4 0 -77.945161512 -0.000948198 0.005522613 0.001738099 0.000000000 1.000000000 6 5 0 -77.945221451 -0.000059939 0.008883125 0.000998424 0.000000000 1.000000000 7 6 0 -77.945258948 -0.000037496 0.002288346 0.000543828 0.000000000 1.000000000 8 7 0 -77.945262075 -0.000003127 0.000861330 0.000208825 0.000000000 1.000000000 9 8 0 -77.945262666 -0.000000591 0.000123197 0.000038724 0.000000000 1.000000000 10 9 0 -77.945262687 -0.000000021 0.000071013 0.000014021 0.000000000 1.000000000 11 10 0 -77.945262690 -0.000000003 0.000012281 0.000002525 0.000000000 1.000000000 12 11 0 -77.945262691 0.000000000 0.000002392 0.000000666 0.000000000 1.000000000 13 12 0 -77.945262691 0.000000000 0.000000430 0.000000163 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -77.9452626906 AFTER 13 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 837.82%, TOTAL = 95.45% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% NSERCH= 0 ENERGY= -77.9452627 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0075800 0.0234324 0.0115653 2 C 6.0 0.0735152 -0.1297366 -0.0229036 3 H 1.0 -0.0152006 0.0185203 0.0077909 4 H 1.0 0.0034686 -0.0026647 -0.0201185 5 H 1.0 -0.0046479 -0.0188416 0.0116766 6 H 1.0 -0.0080094 0.0095037 0.4403570 7 H 1.0 -0.0350463 0.0562194 -0.4034894 8 H 1.0 -0.0216596 0.0435671 -0.0248784 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 0.0072969 2 STRETCH 3 1 1.1143870 0.0245876 3 BEND 3 1 2 110.9854990 0.0115160 4 STRETCH 4 1 1.1144150 0.0181658 5 BEND 4 1 2 110.9869450 -0.0202812 6 TORSION 4 1 2 3 119.9932530 0.0021018 7 STRETCH 5 1 1.1143600 0.0224113 8 BEND 5 1 2 110.9948120 -0.0066164 9 TORSION 5 1 2 3 -120.0061940 -0.0017746 10 STRETCH 6 2 1.1143870 -0.1781332 11 BEND 6 2 1 110.9854990 0.1684995 12 TORSION 6 2 1 3 179.9743770 -0.7764274 13 STRETCH 7 2 1.1144150 -0.1236003 14 BEND 7 2 1 110.9869454 -0.0107391 15 TORSION 7 2 1 3 146.9387520 0.7663011 16 STRETCH 8 2 1.1143600 0.0396548 17 BEND 8 2 1 110.9948120 -0.0782064 18 TORSION 8 2 1 3 -59.9938060 0.0115366 MAXIMUM GRADIENT = 0.7764274 RMS GRADIENT = 0.1955423 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 3.288993 TRIM/QA LAMBDA FOR NON-TS MODES = -2.51120228 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01286933 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00010112 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7663306991 -0.0033039640 -0.0036259263 C 6.0 0.7597243220 0.0760891471 0.0779925562 H 1.0 -1.2292435985 0.9335253662 0.3701873979 H 1.0 -1.1091300570 -0.1573873203 -1.0491587789 H 1.0 -1.1565704835 -0.8447047436 0.6065145855 H 1.0 1.1837741786 -0.7600331771 -0.5838054647 H 1.0 1.2138107881 -0.9437299194 0.2960034680 H 1.0 1.1760201748 0.9056891385 -0.5252118889 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8918421 1.5302970 2 STRETCH 3 1 2.0972333 1.1098081 3 BEND 3 1 2 1.9328498 110.7441374 4 STRETCH 4 1 2.0995461 1.1110320 5 BEND 4 1 2 1.9445065 111.4120139 6 TORSION 4 1 2 3 2.0935161 119.9496390 7 STRETCH 5 1 2.0979482 1.1101864 8 BEND 5 1 2 1.9396452 111.1334826 9 TORSION 5 1 2 3 -2.0938605 -119.9693698 10 STRETCH 6 2 2.1685753 1.1475606 11 BEND 6 2 1 1.8754254 107.4539620 12 TORSION 6 2 1 3 -2.8608481 -163.9145203 13 STRETCH 7 2 2.1494372 1.1374332 14 BEND 7 2 1 1.9410160 111.2120229 15 TORSION 7 2 1 3 2.5645650 146.9387520 16 STRETCH 8 2 2.0918799 1.1069752 17 BEND 8 2 1 1.9658327 112.6339190 18 TORSION 8 2 1 3 -1.0512676 -60.2331939 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5302970 H 1 1.1098081 2 110.7441374 H 1 1.1110320 2 111.4120139 3 119.9496390 0 H 1 1.1101864 2 111.1334826 3 -119.9693698 0 H 2 1.1475606 1 107.4539620 3 -163.9145203 0 H 2 1.1374332 1 111.2120229 3 146.9387520 0 H 2 1.1069752 1 112.6339190 3 -60.2331939 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5302970 * 1.1098081 * 1.1110320 * 2 C 1.5302970 * 0.0000000 2.1855361 * 2.1949028 * 3 H 1.1098081 * 2.1855361 * 0.0000000 1.7941743 * 4 H 1.1110320 * 2.1949028 * 1.7941743 * 0.0000000 5 H 1.1101864 * 2.1907493 * 1.7953368 * 1.7932959 * 6 H 2.1707502 * 1.1475606 * 3.0985315 2.4160185 * 7 H 2.2124961 * 1.1374332 * 3.0818996 2.7971146 * 8 H 2.2070449 * 1.1069752 * 2.5666727 * 2.5742112 * H H H H 1 C 1.1101864 * 2.1707502 * 2.2124961 * 2.2070449 * 2 C 2.1907493 * 1.1475606 * 1.1374332 * 1.1069752 * 3 H 1.7953368 * 3.0985315 3.0818996 2.5666727 * 4 H 1.7932959 * 2.4160185 * 2.7971146 * 2.5742112 * 5 H 0.0000000 2.6270219 * 2.3926827 * 3.1282044 6 H 2.6270219 * 0.0000000 0.8992833 * 1.6667706 * 7 H 2.3926827 * 0.8992833 * 0.0000000 2.0239006 * 8 H 3.1282044 1.6667706 * 2.0239006 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05650437E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9105 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.32% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.072626982 -78.072626982 0.110476843 0.041171695 0.000000000 1.000000000 2 1 0 -78.087439357 -0.014812375 0.104789529 0.017168257 0.000000000 1.000000000 3 2 0 -78.091356266 -0.003916909 0.004449571 0.001532331 0.000000000 1.000000000 4 3 0 -78.091390910 -0.000034643 0.001733500 0.000576966 0.000000000 1.000000000 5 4 0 -78.091394514 -0.000003604 0.000098992 0.000054161 0.000000000 1.000000000 6 5 0 -78.091394553 -0.000000038 0.000055938 0.000017409 0.000000000 1.000000000 7 6 0 -78.091394557 -0.000000005 0.000005567 0.000002503 0.000000000 1.000000000 8 7 0 -78.091394557 0.000000000 0.000001683 0.000000770 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.0913945574 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 276.47%, TOTAL = 95.42% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% NSERCH= 1 ENERGY= -78.0913946 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0173463 0.0081882 0.0050794 2 C 6.0 -0.0003949 0.0366840 0.0472405 3 H 1.0 -0.0102282 0.0169538 0.0055698 4 H 1.0 0.0003018 -0.0043259 -0.0183718 5 H 1.0 -0.0056446 -0.0161934 0.0104986 6 H 1.0 0.0397272 -0.0184655 0.1386900 7 H 1.0 -0.0251522 -0.0366110 -0.1460206 8 H 1.0 -0.0159555 0.0137697 -0.0426859 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5302970 -0.0021583 2 STRETCH 3 1 1.1098081 0.0204536 3 BEND 3 1 2 110.7441374 0.0039888 4 STRETCH 4 1 1.1110320 0.0177955 5 BEND 4 1 2 111.4120139 -0.0126140 6 TORSION 4 1 2 3 119.9496390 0.0036828 7 STRETCH 5 1 1.1101864 0.0200268 8 BEND 5 1 2 111.1334826 -0.0029497 9 TORSION 5 1 2 3 -119.9693698 -0.0021949 10 STRETCH 6 2 1.1475606 -0.0518483 11 BEND 6 2 1 107.4539620 0.1400485 12 TORSION 6 2 1 3 -163.9145203 -0.2473426 13 STRETCH 7 2 1.1374332 -0.0052036 14 BEND 7 2 1 111.2120229 -0.0758262 15 TORSION 7 2 1 3 146.9387520 0.2973713 16 STRETCH 8 2 1.1069752 0.0275792 17 BEND 8 2 1 112.6339190 -0.0636576 18 TORSION 8 2 1 3 -60.2331939 -0.0464837 MAXIMUM GRADIENT = 0.2473426 RMS GRADIENT = 0.0736257 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.1461318668 PREDICTED ENERGY CHANGE WAS -0.2374426828 RATIO= 0.615 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.953692 TRIM/QA LAMBDA FOR NON-TS MODES = -0.50575221 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01191704 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003224 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.34% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7675784181 -0.0073723159 -0.0081802528 C 6.0 0.7609366928 0.0728509103 0.0834268212 H 1.0 -1.2239986357 0.9331997309 0.3235167504 H 1.0 -1.1140431542 -0.1913513492 -1.0349232640 H 1.0 -1.1627063147 -0.8127586039 0.6234748404 H 1.0 0.9858475385 -0.7499391282 -0.7010094791 H 1.0 1.3395004790 -0.8518340310 0.3323321774 H 1.0 1.2544819745 0.8930410279 -0.4393389837 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8976262 1.5333578 2 STRETCH 3 1 2.0726928 1.0968218 3 BEND 3 1 2 1.9303782 110.6025212 4 STRETCH 4 1 2.0770552 1.0991303 5 BEND 4 1 2 1.9592819 112.2585842 6 TORSION 4 1 2 3 2.0877581 119.6197261 7 STRETCH 5 1 2.0733330 1.0971606 8 BEND 5 1 2 1.9422922 111.2851458 9 TORSION 5 1 2 3 -2.0906423 -119.7849782 10 STRETCH 6 2 2.1898890 1.1588394 11 BEND 6 2 1 1.6869395 96.6545110 12 TORSION 6 2 1 3 -2.7339770 -156.6453407 13 STRETCH 7 2 2.1142414 1.1188084 14 BEND 7 2 1 2.0777795 119.0479964 15 TORSION 7 2 1 3 2.5645650 146.9387520 16 STRETCH 8 2 2.0610865 1.0906800 17 BEND 8 2 1 2.0508098 117.5027448 18 TORSION 8 2 1 3 -0.9630193 -55.1769394 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5333578 H 1 1.0968218 2 110.6025212 H 1 1.0991303 2 112.2585842 3 119.6197261 0 H 1 1.0971606 2 111.2851458 3 -119.7849782 0 H 2 1.1588394 1 96.6545110 3 -156.6453407 0 H 2 1.1188084 1 119.0479964 3 146.9387520 0 H 2 1.0906800 1 117.5027448 3 -55.1769394 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5333578 * 1.0968218 * 1.0991303 * 2 C 1.5333578 * 0.0000000 2.1766514 * 2.1991042 * 3 H 1.0968218 * 2.1766514 * 0.0000000 1.7669365 * 4 H 1.0991303 * 2.1991042 * 1.7669365 * 0.0000000 5 H 1.0971606 * 2.1854882 * 1.7725976 * 1.7716657 * 6 H 2.0263071 * 1.1588394 * 2.9607483 * 2.1984221 * 7 H 2.2953967 * 1.1188084 * 3.1237719 2.8853945 * 8 H 2.2550766 * 1.0906800 * 2.5935358 * 2.6721787 * H H H H 1 C 1.0971606 * 2.0263071 * 2.2953967 * 2.2550766 * 2 C 2.1854882 * 1.1588394 * 1.1188084 * 1.0906800 * 3 H 1.7725976 * 2.9607483 * 3.1237719 2.5935358 * 4 H 1.7716657 * 2.1984221 * 2.8853945 * 2.6721787 * 5 H 0.0000000 2.5247750 * 2.5193908 * 3.1435847 6 H 2.5247750 * 0.0000000 1.0969266 * 1.6852358 * 7 H 2.5193908 * 1.0969266 * 0.0000000 1.9097889 * 8 H 3.1435847 1.6852358 * 1.9097889 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.1 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06452363E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9106 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.6 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 181.88%, TOTAL = 95.40% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.149048246 -78.149048246 0.084470537 0.028435355 0.000000000 1.000000000 2 1 0 -78.157875932 -0.008827685 0.053939359 0.010088415 0.000000000 1.000000000 3 2 0 -78.159350668 -0.001474736 0.001923490 0.000595576 0.000000000 1.000000000 4 3 0 -78.159357755 -0.000007087 0.001001097 0.000220454 0.000000000 1.000000000 5 4 0 -78.159358618 -0.000000863 0.000086156 0.000035006 0.000000000 1.000000000 6 5 0 -78.159358626 -0.000000008 0.000020179 0.000005901 0.000000000 1.000000000 7 6 0 -78.159358626 -0.000000001 0.000003297 0.000000827 0.000000000 1.000000000 8 7 0 -78.159358626 0.000000000 0.000000928 0.000000212 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1593586262 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.35% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.33% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 253.12%, TOTAL = 95.42% NSERCH= 2 ENERGY= -78.1593586 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0167350 -0.0103881 -0.0210488 2 C 6.0 -0.0254774 0.1055452 0.1028263 3 H 1.0 -0.0020952 0.0083180 0.0005732 4 H 1.0 -0.0038578 -0.0034268 -0.0095793 5 H 1.0 -0.0032485 -0.0070060 0.0047691 6 H 1.0 0.0320928 -0.0447684 0.0649742 7 H 1.0 -0.0106653 -0.0473439 -0.1127173 8 H 1.0 -0.0034835 -0.0009301 -0.0297973 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5333578 -0.0053449 2 STRETCH 3 1 1.0968218 0.0081783 3 BEND 3 1 2 110.6025212 -0.0027870 4 STRETCH 4 1 1.0991303 0.0107380 5 BEND 4 1 2 112.2585842 0.0011890 6 TORSION 4 1 2 3 119.6197261 0.0031906 7 STRETCH 5 1 1.0971606 0.0090584 8 BEND 5 1 2 111.2851458 0.0000702 9 TORSION 5 1 2 3 -119.7849782 -0.0011015 10 STRETCH 6 2 1.1588394 -0.0059673 11 BEND 6 2 1 96.6545110 0.0754517 12 TORSION 6 2 1 3 -156.6453407 -0.1689491 13 STRETCH 7 2 1.1188084 0.0085374 14 BEND 7 2 1 119.0479964 -0.0580136 15 TORSION 7 2 1 3 146.9387520 0.2205182 16 STRETCH 8 2 1.0906800 0.0120062 17 BEND 8 2 1 117.5027448 -0.0252020 18 TORSION 8 2 1 3 -55.1769394 -0.0450491 MAXIMUM GRADIENT = 0.1689491 RMS GRADIENT = 0.0476287 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0679640688 PREDICTED ENERGY CHANGE WAS -0.0632942243 RATIO= 1.074 NR STEP HAS LENGTH = 0.835982 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.02542928 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00018987 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000008 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7752778602 -0.0049159905 -0.0107973367 C 6.0 0.7683234740 0.0388784044 0.0838490942 H 1.0 -1.2378314433 0.9524469661 0.2322092285 H 1.0 -1.0711298495 -0.2484916644 -1.0242382438 H 1.0 -1.1822575337 -0.7381295243 0.6823084986 H 1.0 0.7778558908 -0.6149196122 -0.8063382878 H 1.0 1.5165397295 -0.6617041619 0.3571326038 H 1.0 1.2796278941 0.9064134174 -0.3108885193 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9236335 1.5471202 2 STRETCH 3 1 2.0610596 1.0906658 3 BEND 3 1 2 1.9656355 112.6226210 4 STRETCH 4 1 2.0474727 1.0834759 5 BEND 4 1 2 1.9134868 109.6347190 6 TORSION 4 1 2 3 2.0739190 118.8268065 7 STRETCH 5 1 2.0559232 1.0879477 8 BEND 5 1 2 1.9319278 110.6913083 9 TORSION 5 1 2 3 -2.0878987 -119.6277847 10 STRETCH 6 2 2.0872504 1.1045254 11 BEND 6 2 1 1.5133153 86.7065774 12 TORSION 6 2 1 3 -2.4761319 -141.8719050 13 STRETCH 7 2 2.0046488 1.0608145 14 BEND 7 2 1 2.3472917 134.4899062 15 TORSION 7 2 1 3 2.5645650 146.9387520 16 STRETCH 8 2 2.0439351 1.0816039 17 BEND 8 2 1 2.0623893 118.1662040 18 TORSION 8 2 1 3 -0.7347133 -42.0959719 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5471202 H 1 1.0906658 2 112.6226210 H 1 1.0834759 2 109.6347190 3 118.8268065 0 H 1 1.0879477 2 110.6913083 3 -119.6277847 0 H 2 1.1045254 1 86.7065774 3 -141.8719050 0 H 2 1.0608145 1 134.4899062 3 146.9387520 0 H 2 1.0816039 1 118.1662040 3 -42.0959719 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5471202 * 1.0906658 * 1.0834759 * 2 C 1.5471202 * 0.0000000 2.2093609 * 2.1665705 * 3 H 1.0906658 * 2.2093609 * 0.0000000 1.7460536 * 4 H 1.0834759 * 2.1665705 * 1.7460536 * 0.0000000 5 H 1.0879477 * 2.1832685 * 1.7503504 * 1.7788750 * 6 H 1.8485709 * 1.1045254 * 2.7564859 * 1.8974979 * 7 H 2.4122958 * 1.0608145 * 3.1949414 2.9622565 * 8 H 2.2678654 * 1.0816039 * 2.5757864 * 2.7145415 * H H H H 1 C 1.0879477 * 1.8485709 * 2.4122958 * 2.2678654 * 2 C 2.1832685 * 1.1045254 * 1.0608145 * 1.0816039 * 3 H 1.7503504 * 2.7564859 * 3.1949414 2.5757864 * 4 H 1.7788750 * 1.8974979 * 2.9622565 * 2.7145415 * 5 H 0.0000000 2.4644055 * 2.7193909 * 3.1227939 6 H 2.4644055 * 0.0000000 1.3789515 * 1.6768124 * 7 H 2.7193909 * 1.3789515 * 0.0000000 1.7208638 * 8 H 3.1227939 1.6768124 * 1.7208638 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08866829E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9097 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.193413012 -78.193413012 0.098829039 0.029420357 0.000000000 1.000000000 2 1 0 -78.206626019 -0.013213007 0.040815569 0.009423548 0.000000000 1.000000000 3 2 0 -78.207862136 -0.001236117 0.002319027 0.000872219 0.000000000 1.000000000 4 3 0 -78.207873063 -0.000010928 0.000895592 0.000264549 0.000000000 1.000000000 5 4 0 -78.207874181 -0.000001117 0.000145741 0.000044394 0.000000000 1.000000000 6 5 0 -78.207874208 -0.000000027 0.000020535 0.000008117 0.000000000 1.000000000 7 6 0 -78.207874209 -0.000000001 0.000003556 0.000001698 0.000000000 1.000000000 8 7 0 -78.207874209 0.000000000 0.000000815 0.000000248 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2078742094 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 153.01%, TOTAL = 95.41% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 253.39%, TOTAL = 95.49% NSERCH= 3 ENERGY= -78.2078742 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0134333 -0.0191478 -0.0565745 2 C 6.0 -0.0077731 0.0495058 0.1368755 3 H 1.0 -0.0026454 0.0015723 -0.0026109 4 H 1.0 0.0030887 0.0014881 -0.0016342 5 H 1.0 0.0035197 0.0020122 0.0044312 6 H 1.0 -0.0182907 -0.0259257 0.0292152 7 H 1.0 -0.0016575 0.0034466 -0.0943083 8 H 1.0 0.0103250 -0.0129516 -0.0153941 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5471202 -0.0135087 2 STRETCH 3 1 1.0906658 0.0019204 3 BEND 3 1 2 112.6226210 0.0045013 4 STRETCH 4 1 1.0834759 0.0003506 5 BEND 4 1 2 109.6347190 -0.0068296 6 TORSION 4 1 2 3 118.8268065 -0.0034367 7 STRETCH 5 1 1.0879477 0.0001502 8 BEND 5 1 2 110.6913083 -0.0085551 9 TORSION 5 1 2 3 -119.6277847 0.0083247 10 STRETCH 6 2 1.1045254 -0.0083577 11 BEND 6 2 1 86.7065774 -0.0369549 12 TORSION 6 2 1 3 -141.8719050 -0.0800815 13 STRETCH 7 2 1.0608145 -0.0277407 14 BEND 7 2 1 134.4899062 0.0340433 15 TORSION 7 2 1 3 146.9387520 0.1267100 16 STRETCH 8 2 1.0816039 0.0001108 17 BEND 8 2 1 118.1662040 0.0207291 18 TORSION 8 2 1 3 -42.0959719 -0.0364170 MAXIMUM GRADIENT = 0.0800815 RMS GRADIENT = 0.0257558 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0485155832 PREDICTED ENERGY CHANGE WAS -0.0591001805 RATIO= 0.821 GDIIS STEP HAS LENGTH = 0.378300 RADIUS OF STEP TAKEN= 0.37830 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01010992 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00006861 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7881582299 -0.0023008501 -0.0060604698 C 6.0 0.7858936730 0.0226316276 0.0674785145 H 1.0 -1.2171495106 0.9760256134 0.1538252927 H 1.0 -1.1240748485 -0.3334539640 -0.9698257094 H 1.0 -1.2324430262 -0.6734695801 0.7131400210 H 1.0 0.8462902564 -0.5307597960 -0.8609857008 H 1.0 1.5311877783 -0.6570545637 0.3921930933 H 1.0 1.2231530433 0.9766372746 -0.1596410871 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9781442 1.5759661 2 STRETCH 3 1 2.0411838 1.0801480 3 BEND 3 1 2 1.9556690 112.0515791 4 STRETCH 4 1 2.0276909 1.0730078 5 BEND 4 1 2 1.9385017 111.0679632 6 TORSION 4 1 2 3 2.0819722 119.2882221 7 STRETCH 5 1 2.0397716 1.0794007 8 BEND 5 1 2 1.9712641 112.9451146 9 TORSION 5 1 2 3 -2.1226243 -121.6174127 10 STRETCH 6 2 2.0457414 1.0825598 11 BEND 6 2 1 1.5784113 90.4363063 12 TORSION 6 2 1 3 -2.2881021 -131.0985956 13 STRETCH 7 2 2.0024644 1.0596585 14 BEND 7 2 1 2.3555225 134.9614974 15 TORSION 7 2 1 3 2.5645650 146.9387520 16 STRETCH 8 2 2.0290642 1.0737345 17 BEND 8 2 1 1.9942634 114.2628773 18 TORSION 8 2 1 3 -0.4358851 -24.9743784 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5759661 H 1 1.0801480 2 112.0515791 H 1 1.0730078 2 111.0679632 3 119.2882221 0 H 1 1.0794007 2 112.9451146 3 -121.6174127 0 H 2 1.0825598 1 90.4363063 3 -131.0985956 0 H 2 1.0596585 1 134.9614974 3 146.9387520 0 H 2 1.0737345 1 114.2628773 3 -24.9743784 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5759661 * 1.0801480 * 1.0730078 * 2 C 1.5759661 * 0.0000000 2.2200446 * 2.2024479 * 3 H 1.0801480 * 2.2200446 * 0.0000000 1.7280021 * 4 H 1.0730078 * 2.2024479 * 1.7280021 * 0.0000000 5 H 1.0794007 * 2.2304974 * 1.7418098 * 1.7203860 * 6 H 1.9187464 * 1.0825598 * 2.7491867 * 1.9832081 * 7 H 2.4426777 * 1.0596585 * 3.2057960 3.0017049 8 H 2.2421596 * 1.0737345 * 2.4603532 * 2.8075286 * H H H H 1 C 1.0794007 * 1.9187464 * 2.4426777 * 2.2421596 * 2 C 2.2304974 * 1.0825598 * 1.0596585 * 1.0737345 * 3 H 1.7418098 * 2.7491867 * 3.2057960 2.4603532 * 4 H 1.7203860 * 1.9832081 * 3.0017049 2.8075286 * 5 H 0.0000000 2.6113923 * 2.7822530 * 3.0845667 6 H 2.6113923 * 0.0000000 1.4336987 * 1.7047451 * 7 H 2.7822530 * 1.4336987 * 0.0000000 1.7516722 * 8 H 3.0845667 1.7047451 * 1.7516722 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08771479E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9079 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.228038122 -78.228038122 0.057641841 0.023558447 0.000000000 1.000000000 2 1 0 -78.233218373 -0.005180251 0.025922767 0.007066958 0.000000000 1.000000000 3 2 0 -78.233779366 -0.000560993 0.000861618 0.000430314 0.000000000 1.000000000 4 3 0 -78.233780901 -0.000001534 0.000403336 0.000104790 0.000000000 1.000000000 5 4 0 -78.233781036 -0.000000135 0.000022763 0.000009394 0.000000000 1.000000000 6 5 0 -78.233781037 -0.000000001 0.000004580 0.000001891 0.000000000 1.000000000 7 6 0 -78.233781037 0.000000000 0.000000666 0.000000320 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2337810374 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 752.71%, TOTAL = 95.48% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% NSERCH= 4 ENERGY= -78.2337810 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0094775 -0.0019094 -0.0531595 2 C 6.0 0.0226131 0.0289517 0.1123589 3 H 1.0 -0.0012667 -0.0064803 -0.0044115 4 H 1.0 -0.0024132 0.0022485 0.0117658 5 H 1.0 0.0026987 0.0033489 -0.0077918 6 H 1.0 -0.0161328 -0.0232756 0.0352997 7 H 1.0 0.0037943 0.0073652 -0.0836491 8 H 1.0 0.0001842 -0.0102491 -0.0104124 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5759661 0.0129912 2 STRETCH 3 1 1.0801480 -0.0060193 3 BEND 3 1 2 112.0515791 0.0084424 4 STRETCH 4 1 1.0730078 -0.0105063 5 BEND 4 1 2 111.0679632 0.0121738 6 TORSION 4 1 2 3 119.2882221 0.0032133 7 STRETCH 5 1 1.0794007 -0.0083848 8 BEND 5 1 2 112.9451146 0.0019581 9 TORSION 5 1 2 3 -121.6174127 -0.0053075 10 STRETCH 6 2 1.0825598 -0.0192768 11 BEND 6 2 1 90.4363063 -0.0300476 12 TORSION 6 2 1 3 -131.0985956 -0.0781857 13 STRETCH 7 2 1.0596585 -0.0276884 14 BEND 7 2 1 134.9614974 0.0553788 15 TORSION 7 2 1 3 146.9387520 0.1054083 16 STRETCH 8 2 1.0737345 -0.0068288 17 BEND 8 2 1 114.2628773 0.0052126 18 TORSION 8 2 1 3 -24.9743784 -0.0234182 MAXIMUM GRADIENT = 0.0781857 RMS GRADIENT = 0.0263424 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0259068280 PREDICTED ENERGY CHANGE WAS -0.0153623847 RATIO= 1.686 NR STEP HAS LENGTH = 1.796741 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01811390 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00021033 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000010 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7940448829 -0.0039141489 0.0024550543 C 6.0 0.7921204939 0.0120513942 0.0374589944 H 1.0 -1.1772377307 1.0001403442 0.0509432571 H 1.0 -1.1203126981 -0.4436082253 -0.9204178905 H 1.0 -1.2462587530 -0.5763461920 0.7974942481 H 1.0 0.9160112333 -0.4084203732 -0.9316346606 H 1.0 1.4751967778 -0.6815981291 0.4543142522 H 1.0 1.1755145409 1.0129438650 0.0740511084 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9982997 1.5866319 2 STRETCH 3 1 2.0329390 1.0757850 3 BEND 3 1 2 1.9237892 110.2250000 4 STRETCH 4 1 2.0278056 1.0730685 5 BEND 4 1 2 1.9039859 109.0903563 6 TORSION 4 1 2 3 2.0718711 118.7094673 7 STRETCH 5 1 2.0390339 1.0790103 8 BEND 5 1 2 1.9911245 114.0830314 9 TORSION 5 1 2 3 -2.1289655 -121.9807366 10 STRETCH 6 2 2.0099509 1.0636202 11 BEND 6 2 1 1.6632951 95.2997909 12 TORSION 6 2 1 3 -2.0365292 -116.6845263 13 STRETCH 7 2 2.0012469 1.0590142 14 BEND 7 2 1 2.2743281 130.3094033 15 TORSION 7 2 1 3 2.5645650 146.9387520 16 STRETCH 8 2 2.0266075 1.0724345 17 BEND 8 2 1 1.9471564 111.5638419 18 TORSION 8 2 1 3 -0.0282253 -1.6171877 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5866319 H 1 1.0757850 2 110.2250000 H 1 1.0730685 2 109.0903563 3 118.7094673 0 H 1 1.0790103 2 114.0830314 3 -121.9807366 0 H 2 1.0636202 1 95.2997909 3 -116.6845263 0 H 2 1.0590142 1 130.3094033 3 146.9387520 0 H 2 1.0724345 1 111.5638419 3 -1.6171877 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5866319 * 1.0757850 * 1.0730685 * 2 C 1.5866319 * 0.0000000 2.2033777 * 2.1869052 * 3 H 1.0757850 * 2.2033777 * 0.0000000 1.7410321 * 4 H 1.0730685 * 2.1869052 * 1.7410321 * 0.0000000 5 H 1.0790103 * 2.2536316 * 1.7456838 * 1.7276296 * 6 H 1.9900856 * 1.0636202 * 2.7076178 * 2.0366588 * 7 H 2.4109936 * 1.0590142 * 3.1664430 2.9467265 * 8 H 2.2177219 * 1.0724345 * 2.3529006 * 2.8950536 * H H H H 1 C 1.0790103 * 1.9900856 * 2.4109936 * 2.2177219 * 2 C 2.2536316 * 1.0636202 * 1.0590142 * 1.0724345 * 3 H 1.7456838 * 2.7076178 * 3.1664430 2.3529006 * 4 H 1.7276296 * 2.0366588 * 2.9467265 * 2.8950536 * 5 H 0.0000000 2.7737154 * 2.7450265 * 2.9856655 * 6 H 2.7737154 * 0.0000000 1.5192659 * 1.7604040 * 7 H 2.7450265 * 1.5192659 * 0.0000000 1.7623513 * 8 H 2.9856655 * 1.7604040 * 1.7623513 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08807637E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9074 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.36% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.254934687 -78.254934687 0.083180656 0.032077360 0.000000000 1.000000000 2 1 0 -78.264235163 -0.009300476 0.035894006 0.009764982 0.000000000 1.000000000 3 2 0 -78.265216729 -0.000981566 0.001173842 0.000420876 0.000000000 1.000000000 4 3 0 -78.265218697 -0.000001968 0.000464597 0.000143266 0.000000000 1.000000000 5 4 0 -78.265218851 -0.000000153 0.000032271 0.000012885 0.000000000 1.000000000 6 5 0 -78.265218853 -0.000000002 0.000005498 0.000002322 0.000000000 1.000000000 7 6 0 -78.265218853 0.000000000 0.000001229 0.000000518 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2652188527 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 327.48%, TOTAL = 95.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% NSERCH= 5 ENERGY= -78.2652189 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0270094 0.0099253 -0.0377821 2 C 6.0 0.0375988 0.0089469 0.0635075 3 H 1.0 0.0016498 -0.0086898 -0.0012277 4 H 1.0 0.0026235 0.0030688 0.0095871 5 H 1.0 0.0020883 0.0018729 -0.0083343 6 H 1.0 -0.0197442 -0.0222802 0.0381402 7 H 1.0 0.0088621 0.0135166 -0.0620060 8 H 1.0 -0.0060690 -0.0063606 -0.0018848 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5866319 0.0214124 2 STRETCH 3 1 1.0757850 -0.0087534 3 BEND 3 1 2 110.2250000 0.0032309 4 STRETCH 4 1 1.0730685 -0.0103003 5 BEND 4 1 2 109.0903563 0.0010808 6 TORSION 4 1 2 3 118.7094673 0.0025934 7 STRETCH 5 1 1.0790103 -0.0080097 8 BEND 5 1 2 114.0830314 0.0030057 9 TORSION 5 1 2 3 -121.9807366 -0.0061742 10 STRETCH 6 2 1.0636202 -0.0282426 11 BEND 6 2 1 95.2997909 -0.0333317 12 TORSION 6 2 1 3 -116.6845263 -0.0712738 13 STRETCH 7 2 1.0590142 -0.0275443 14 BEND 7 2 1 130.3094033 0.0667806 15 TORSION 7 2 1 3 146.9387520 0.0721264 16 STRETCH 8 2 1.0724345 -0.0081703 17 BEND 8 2 1 111.5638419 -0.0069078 18 TORSION 8 2 1 3 -1.6171877 -0.0029631 MAXIMUM GRADIENT = 0.0712738 RMS GRADIENT = 0.0269784 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0314378153 PREDICTED ENERGY CHANGE WAS -0.0310778850 RATIO= 1.012 NR STEP HAS LENGTH = 1.683240 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01773707 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00016486 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7931425977 -0.0081649245 0.0108285602 C 6.0 0.7938898608 0.0107039574 0.0045767258 H 1.0 -1.1635353919 0.9998865308 -0.0489786416 H 1.0 -1.1550009655 -0.5430096584 -0.8464625915 H 1.0 -1.2435024741 -0.4840173290 0.8674211102 H 1.0 1.0172603555 -0.2666467857 -0.9896526835 H 1.0 1.3601249286 -0.7079475023 0.5395269866 H 1.0 1.1757560127 0.9715029907 0.2947177823 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9992919 1.5871569 2 STRETCH 3 1 2.0326071 1.0756093 3 BEND 3 1 2 1.9102462 109.4490471 4 STRETCH 4 1 2.0282216 1.0732886 5 BEND 4 1 2 1.9176077 109.8708265 6 TORSION 4 1 2 3 2.0637873 118.2463005 7 STRETCH 5 1 2.0379365 1.0784296 8 BEND 5 1 2 2.0108067 115.2107381 9 TORSION 5 1 2 3 -2.1343322 -122.2882249 10 STRETCH 6 2 1.9957064 1.0560824 11 BEND 6 2 1 1.7844973 102.2441645 12 TORSION 6 2 1 3 -1.7851326 -102.2805667 13 STRETCH 7 2 2.0028011 1.0598367 14 BEND 7 2 1 2.1225423 121.6127150 15 TORSION 7 2 1 3 2.5645650 146.9387520 16 STRETCH 8 2 2.0292688 1.0738428 17 BEND 8 2 1 1.9445923 111.4169329 18 TORSION 8 2 1 3 0.3564810 20.4248588 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5871569 H 1 1.0756093 2 109.4490471 H 1 1.0732886 2 109.8708265 3 118.2463005 0 H 1 1.0784296 2 115.2107381 3 -122.2882249 0 H 2 1.0560824 1 102.2441645 3 -102.2805667 0 H 2 1.0598367 1 121.6127150 3 146.9387520 0 H 2 1.0738428 1 111.4169329 3 20.4248588 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5871569 * 1.0756093 * 1.0732886 * 2 C 1.5871569 * 0.0000000 2.1938240 * 2.1975082 * 3 H 1.0756093 * 2.1938240 * 0.0000000 1.7368311 * 4 H 1.0732886 * 2.1975082 * 1.7368311 * 0.0000000 5 H 1.0784296 * 2.2672047 * 1.7458963 * 1.7171808 * 6 H 2.0845466 * 1.0560824 * 2.6916249 * 2.1944473 * 7 H 2.3250331 * 1.0598367 * 3.1035298 2.8764613 * 8 H 2.2174093 * 1.0738428 * 2.3645755 * 3.0047411 H H H H 1 C 1.0784296 * 2.0845466 * 2.3250331 * 2.2174093 * 2 C 2.2672047 * 1.0560824 * 1.0598367 * 1.0738428 * 3 H 1.7458963 * 2.6916249 * 3.1035298 2.3645755 * 4 H 1.7171808 * 2.1944473 * 2.8764613 * 3.0047411 5 H 0.0000000 2.9337726 * 2.6337302 * 2.8808575 * 6 H 2.9337726 * 0.0000000 1.6280949 * 1.7910174 * 7 H 2.6337302 * 1.6280949 * 0.0000000 1.7071841 * 8 H 2.8808575 * 1.7910174 * 1.7071841 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08476681E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9074 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 306.01%, TOTAL = 95.47% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.280310703 -78.280310703 0.075997823 0.026159627 0.000000000 1.000000000 2 1 0 -78.288955671 -0.008644969 0.031626144 0.007767824 0.000000000 1.000000000 3 2 0 -78.289853962 -0.000898291 0.001080291 0.000495951 0.000000000 1.000000000 4 3 0 -78.289855862 -0.000001900 0.000394500 0.000129275 0.000000000 1.000000000 5 4 0 -78.289855991 -0.000000129 0.000020464 0.000011105 0.000000000 1.000000000 6 5 0 -78.289855993 -0.000000002 0.000005624 0.000002593 0.000000000 1.000000000 7 6 0 -78.289855993 0.000000000 0.000000954 0.000000318 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2898559930 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.2 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 252.27%, TOTAL = 95.51% NSERCH= 6 ENERGY= -78.2898560 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0306837 0.0072583 -0.0160216 2 C 6.0 0.0433668 0.0000458 0.0082303 3 H 1.0 0.0025978 -0.0086488 0.0001469 4 H 1.0 0.0012158 0.0048371 0.0107360 5 H 1.0 -0.0027671 0.0004443 -0.0108458 6 H 1.0 -0.0187582 -0.0153112 0.0320514 7 H 1.0 0.0081986 0.0222818 -0.0316287 8 H 1.0 -0.0031700 -0.0109073 0.0073315 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5871569 0.0295257 2 STRETCH 3 1 1.0756093 -0.0090083 3 BEND 3 1 2 109.4490471 0.0010892 4 STRETCH 4 1 1.0732886 -0.0113958 5 BEND 4 1 2 109.8708265 0.0056989 6 TORSION 4 1 2 3 118.2463005 0.0029423 7 STRETCH 5 1 1.0784296 -0.0076553 8 BEND 5 1 2 115.2107381 0.0134692 9 TORSION 5 1 2 3 -122.2882249 -0.0088812 10 STRETCH 6 2 1.0560824 -0.0301207 11 BEND 6 2 1 102.2441645 -0.0258885 12 TORSION 6 2 1 3 -102.2805667 -0.0452398 13 STRETCH 7 2 1.0598367 -0.0266931 14 BEND 7 2 1 121.6127150 0.0531015 15 TORSION 7 2 1 3 146.9387520 0.0207901 16 STRETCH 8 2 1.0738428 -0.0089055 17 BEND 8 2 1 111.4169329 -0.0001666 18 TORSION 8 2 1 3 20.4248588 0.0192150 MAXIMUM GRADIENT = 0.0531015 RMS GRADIENT = 0.0224214 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0246371404 PREDICTED ENERGY CHANGE WAS -0.0279350193 RATIO= 0.882 GDIIS STEP HAS LENGTH = 0.456283 RADIUS OF STEP TAKEN= 0.45628 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01587613 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00009375 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7768887558 -0.0110072436 0.0176989705 C 6.0 0.7780010069 0.0100764988 -0.0252546695 H 1.0 -1.1487276231 0.9949085549 -0.1199196939 H 1.0 -1.1594365008 -0.6133095109 -0.7971711833 H 1.0 -1.1477755637 -0.4086363914 0.9521693008 H 1.0 1.1412081231 -0.1268148425 -1.0319109965 H 1.0 1.1679804817 -0.7523416142 0.6403393301 H 1.0 1.1335076996 0.9172761003 0.4464577281 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9397068 1.5556258 2 STRETCH 3 1 2.0432385 1.0812352 3 BEND 3 1 2 1.9045752 109.1241213 4 STRETCH 4 1 2.0467786 1.0831086 5 BEND 4 1 2 1.9174903 109.8641015 6 TORSION 4 1 2 3 2.0522091 117.5829181 7 STRETCH 5 1 2.0430909 1.0811571 8 BEND 5 1 2 1.9516725 111.8225985 9 TORSION 5 1 2 3 -2.1174986 -121.3237344 10 STRETCH 6 2 2.0388171 1.0788956 11 BEND 6 2 1 1.9396337 111.1328243 12 TORSION 6 2 1 3 -1.5673279 -89.8012731 13 STRETCH 7 2 2.0496175 1.0846109 14 BEND 7 2 1 1.9101898 109.4458138 15 TORSION 7 2 1 3 2.5645650 146.9387520 16 STRETCH 8 2 2.0457180 1.0825473 17 BEND 8 2 1 1.9045260 109.1213001 18 TORSION 8 2 1 3 0.6352059 36.3946194 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5556258 H 1 1.0812352 2 109.1241213 H 1 1.0831086 2 109.8641015 3 117.5829181 0 H 1 1.0811571 2 111.8225985 3 -121.3237344 0 H 2 1.0788956 1 111.1328243 3 -89.8012731 0 H 2 1.0846109 1 109.4458138 3 146.9387520 0 H 2 1.0825473 1 109.1213001 3 36.3946194 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5556258 * 1.0812352 * 1.0831086 * 2 C 1.5556258 * 0.0000000 2.1659037 * 2.1767244 * 3 H 1.0812352 * 2.1659037 * 0.0000000 1.7450357 * 4 H 1.0831086 * 2.1767244 * 1.7450357 * 0.0000000 5 H 1.0811571 * 2.1998394 * 1.7661580 * 1.7613118 * 6 H 2.1895635 * 1.0788956 * 2.7080985 * 2.3632066 * 7 H 2.1725041 * 1.0846109 * 2.9996689 * 2.7390940 * 8 H 2.1668315 * 1.0825473 * 2.3527448 * 3.0243840 H H H H 1 C 1.0811571 * 2.1895635 * 2.1725041 * 2.1668315 * 2 C 2.1998394 * 1.0788956 * 1.0846109 * 1.0825473 * 3 H 1.7661580 * 2.7080985 * 2.9996689 * 2.3527448 * 4 H 1.7613118 * 2.3632066 * 2.7390940 * 3.0243840 5 H 0.0000000 3.0422762 2.3617996 * 2.6866413 * 6 H 3.0422762 0.0000000 1.7856152 * 1.8099059 * 7 H 2.3617996 * 1.7856152 * 0.0000000 1.6811906 * 8 H 2.6866413 * 1.8099059 * 1.6811906 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08092280E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9085 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.292862309 -78.292862309 0.057151662 0.027719343 0.000000000 1.000000000 2 1 0 -78.299978123 -0.007115813 0.025121077 0.009444608 0.000000000 1.000000000 3 2 0 -78.300772726 -0.000794603 0.000927065 0.000405281 0.000000000 1.000000000 4 3 0 -78.300774586 -0.000001860 0.000250191 0.000097865 0.000000000 1.000000000 5 4 0 -78.300774705 -0.000000119 0.000019554 0.000011771 0.000000000 1.000000000 6 5 0 -78.300774706 -0.000000002 0.000005484 0.000002961 0.000000000 1.000000000 7 6 0 -78.300774706 0.000000000 0.000000703 0.000000374 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3007747063 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 250.99%, TOTAL = 95.48% NSERCH= 7 ENERGY= -78.3007747 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0150928 -0.0020694 0.0118912 2 C 6.0 0.0176894 0.0043015 -0.0319872 3 H 1.0 0.0051044 -0.0028218 -0.0013610 4 H 1.0 0.0029029 0.0036384 -0.0007989 5 H 1.0 0.0008892 -0.0005753 -0.0035148 6 H 1.0 -0.0068820 -0.0043212 0.0020291 7 H 1.0 -0.0013680 0.0117634 0.0103793 8 H 1.0 -0.0032430 -0.0099155 0.0133623 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5556258 0.0063899 2 STRETCH 3 1 1.0812352 -0.0042075 3 BEND 3 1 2 109.1241213 -0.0080511 4 STRETCH 4 1 1.0831086 -0.0024475 5 BEND 4 1 2 109.8641015 -0.0046599 6 TORSION 4 1 2 3 117.5829181 -0.0064219 7 STRETCH 5 1 1.0811571 -0.0031314 8 BEND 5 1 2 111.8225985 0.0004093 9 TORSION 5 1 2 3 -121.3237344 -0.0036136 10 STRETCH 6 2 1.0788956 -0.0036618 11 BEND 6 2 1 111.1328243 -0.0124005 12 TORSION 6 2 1 3 -89.8012731 -0.0084515 13 STRETCH 7 2 1.0846109 -0.0023914 14 BEND 7 2 1 109.4458138 -0.0015181 15 TORSION 7 2 1 3 146.9387520 -0.0300478 16 STRETCH 8 2 1.0825473 -0.0035519 17 BEND 8 2 1 109.1213001 -0.0055891 18 TORSION 8 2 1 3 36.3946194 0.0316010 MAXIMUM GRADIENT = 0.0316010 RMS GRADIENT = 0.0091422 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0109187133 PREDICTED ENERGY CHANGE WAS -0.0127855728 RATIO= 0.854 GDIIS STEP HAS LENGTH = 0.171681 RADIUS OF STEP TAKEN= 0.17168 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00289326 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000418 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7746590943 -0.0094918486 0.0150494885 C 6.0 0.7733329725 0.0080253905 -0.0151320698 H 1.0 -1.1728779985 0.9965096758 -0.0847195715 H 1.0 -1.1675847065 -0.5959864091 -0.8112232643 H 1.0 -1.1539895844 -0.4318845772 0.9404257910 H 1.0 1.1707055211 -0.1362370791 -1.0122710588 H 1.0 1.1864361183 -0.7726660563 0.6158239629 H 1.0 1.1531005552 0.9577253894 0.3529474916 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9260243 1.5483854 2 STRETCH 3 1 2.0532648 1.0865409 3 BEND 3 1 2 1.9327949 110.7409882 4 STRETCH 4 1 2.0537186 1.0867811 5 BEND 4 1 2 1.9312978 110.6552155 6 TORSION 4 1 2 3 2.0743506 118.8515373 7 STRETCH 5 1 2.0515747 1.0856466 8 BEND 5 1 2 1.9501635 111.7361384 9 TORSION 5 1 2 3 -2.1040488 -120.5531140 10 STRETCH 6 2 2.0466726 1.0830525 11 BEND 6 2 1 1.9641049 112.5349218 12 TORSION 6 2 1 3 -1.6142617 -92.4903801 13 STRETCH 7 2 2.0512356 1.0854671 14 BEND 7 2 1 1.9401498 111.1623962 15 TORSION 7 2 1 3 2.5645650 146.9387520 16 STRETCH 8 2 2.0541906 1.0870308 17 BEND 8 2 1 1.9310987 110.6438068 18 TORSION 8 2 1 3 0.4839949 27.7308665 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5483854 H 1 1.0865409 2 110.7409882 H 1 1.0867811 2 110.6552155 3 118.8515373 0 H 1 1.0856466 2 111.7361384 3 -120.5531140 0 H 2 1.0830525 1 112.5349218 3 -92.4903801 0 H 2 1.0854671 1 111.1623962 3 146.9387520 0 H 2 1.0870308 1 110.6438068 3 27.7308665 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5483854 * 1.0865409 * 1.0867811 * 2 C 1.5483854 * 0.0000000 2.1839599 * 2.1830604 * 3 H 1.0865409 * 2.1839599 * 0.0000000 1.7503941 * 4 H 1.0867811 * 2.1830604 * 1.7503941 * 0.0000000 5 H 1.0856466 * 2.1957194 * 1.7582918 * 1.7593717 * 6 H 2.2036096 * 1.0830525 * 2.7633043 * 2.3915248 * 7 H 2.1884376 * 1.0854671 * 3.0310241 2.7584585 * 8 H 2.1831036 * 1.0870308 * 2.3671149 * 3.0257055 H H H H 1 C 1.0856466 * 2.2036096 * 2.1884376 * 2.1831036 * 2 C 2.1957194 * 1.0830525 * 1.0854671 * 1.0870308 * 3 H 1.7582918 * 2.7633043 * 3.0310241 2.3671149 * 4 H 1.7593717 * 2.3915248 * 2.7584585 * 3.0257055 5 H 0.0000000 3.0503508 2.3872769 * 2.7565942 * 6 H 3.0503508 0.0000000 1.7481369 * 1.7495387 * 7 H 2.3872769 * 1.7481369 * 0.0000000 1.7505627 * 8 H 2.7565942 * 1.7495387 * 1.7505627 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07626163E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9089 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.302779217 -78.302779217 0.015155297 0.006130641 0.000000000 1.000000000 2 1 0 -78.303247062 -0.000467845 0.006723950 0.002027536 0.000000000 1.000000000 3 2 0 -78.303294602 -0.000047540 0.000268843 0.000127001 0.000000000 1.000000000 4 3 0 -78.303294795 -0.000000193 0.000112956 0.000035446 0.000000000 1.000000000 5 4 0 -78.303294807 -0.000000012 0.000004636 0.000002200 0.000000000 1.000000000 6 5 0 -78.303294807 0.000000000 0.000001213 0.000000580 0.000000000 1.000000000 7 6 0 -78.303294807 0.000000000 0.000000165 0.000000065 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3032948068 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 323.68%, TOTAL = 95.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% NSERCH= 8 ENERGY= -78.3032948 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0026239 -0.0009062 0.0067263 2 C 6.0 0.0001676 -0.0024939 -0.0074394 3 H 1.0 -0.0004421 0.0004693 -0.0000823 4 H 1.0 0.0000412 0.0015724 -0.0020261 5 H 1.0 -0.0015403 -0.0007416 -0.0006861 6 H 1.0 0.0028529 -0.0004755 0.0037817 7 H 1.0 0.0009305 0.0015245 0.0004150 8 H 1.0 0.0006142 0.0010511 -0.0006890 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5483854 0.0046361 2 STRETCH 3 1 1.0865409 0.0006041 3 BEND 3 1 2 110.7409882 0.0004854 4 STRETCH 4 1 1.0867811 0.0006770 5 BEND 4 1 2 110.6552155 -0.0007402 6 TORSION 4 1 2 3 118.8515373 -0.0047036 7 STRETCH 5 1 1.0856466 0.0002419 8 BEND 5 1 2 111.7361384 0.0031922 9 TORSION 5 1 2 3 -120.5531140 -0.0018216 10 STRETCH 6 2 1.0830525 -0.0023717 11 BEND 6 2 1 112.5349218 0.0081587 12 TORSION 6 2 1 3 -92.4903801 -0.0020276 13 STRETCH 7 2 1.0854671 -0.0005012 14 BEND 7 2 1 111.1623962 0.0024642 15 TORSION 7 2 1 3 146.9387520 -0.0024704 16 STRETCH 8 2 1.0870308 0.0008996 17 BEND 8 2 1 110.6438068 0.0007073 18 TORSION 8 2 1 3 27.7308665 -0.0019499 MAXIMUM GRADIENT = 0.0081587 RMS GRADIENT = 0.0028531 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0025201005 PREDICTED ENERGY CHANGE WAS -0.0027990314 RATIO= 0.900 GDIIS STEP HAS LENGTH = 0.034894 RADIUS OF STEP TAKEN= 0.03489 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00010571 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000029 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7711111553 -0.0085426783 0.0127762764 C 6.0 0.7719463802 0.0081368569 -0.0140484284 H 1.0 -1.1701869459 0.9970215986 -0.0835522549 H 1.0 -1.1678715028 -0.6062780119 -0.8021426074 H 1.0 -1.1412580063 -0.4311933256 0.9417222416 H 1.0 1.1522903416 -0.1341743110 -1.0191677493 H 1.0 1.1743980671 -0.7783277016 0.6170104181 H 1.0 1.1426831660 0.9577838753 0.3612773185 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9165670 1.5433808 2 STRETCH 3 1 2.0525072 1.0861400 3 BEND 3 1 2 1.9345683 110.8425989 4 STRETCH 4 1 2.0517232 1.0857251 5 BEND 4 1 2 1.9372013 110.9934586 6 TORSION 4 1 2 3 2.0944846 120.0051259 7 STRETCH 5 1 2.0515350 1.0856256 8 BEND 5 1 2 1.9390221 111.0977801 9 TORSION 5 1 2 3 -2.0985919 -120.2404571 10 STRETCH 6 2 2.0485702 1.0840567 11 BEND 6 2 1 1.9449395 111.4368275 12 TORSION 6 2 1 3 -1.6147027 -92.5156516 13 STRETCH 7 2 2.0516623 1.0856929 14 BEND 7 2 1 1.9312276 110.6511922 15 TORSION 7 2 1 3 2.5645650 146.9387521 16 STRETCH 8 2 2.0528938 1.0863446 17 BEND 8 2 1 1.9226525 110.1598748 18 TORSION 8 2 1 3 0.4855424 27.8195303 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5433808 H 1 1.0861400 2 110.8425989 H 1 1.0857251 2 110.9934586 3 120.0051259 0 H 1 1.0856256 2 111.0977801 3 -120.2404571 0 H 2 1.0840567 1 111.4368275 3 -92.5156516 0 H 2 1.0856929 1 110.6511922 3 146.9387521 0 H 2 1.0863446 1 110.1598748 3 27.8195303 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5433808 * 1.0861400 * 1.0857251 * 2 C 1.5433808 * 0.0000000 2.1805058 * 2.1820842 * 3 H 1.0861400 * 2.1805058 * 0.0000000 1.7569710 * 4 H 1.0857251 * 2.1820842 * 1.7569710 * 0.0000000 5 H 1.0856256 * 2.1833139 * 1.7583579 * 1.7528341 * 6 H 2.1863589 * 1.0840567 * 2.7475228 * 2.3776318 * 7 H 2.1777681 * 1.0856929 * 3.0231990 2.7440523 * 8 H 2.1720609 * 1.0863446 * 2.3555851 * 3.0229949 H H H H 1 C 1.0856256 * 2.1863589 * 2.1777681 * 2.1720609 * 2 C 2.1833139 * 1.0840567 * 1.0856929 * 1.0863446 * 3 H 1.7583579 * 2.7475228 * 3.0231990 2.3555851 * 4 H 1.7528341 * 2.3776318 * 2.7440523 * 3.0229949 5 H 0.0000000 3.0321072 2.3639380 * 2.7354271 * 6 H 3.0321072 0.0000000 1.7585509 * 1.7601402 * 7 H 2.3639380 * 1.7585509 * 0.0000000 1.7551321 * 8 H 2.7354271 * 1.7601402 * 1.7551321 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07946882E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 110.89%, TOTAL = 95.45% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303469600 -78.303469600 0.002433063 0.001118778 0.000000000 1.000000000 2 1 0 -78.303493270 -0.000023670 0.000996744 0.000333223 0.000000000 1.000000000 3 2 0 -78.303495381 -0.000002111 0.000050826 0.000033355 0.000000000 1.000000000 4 3 0 -78.303495391 -0.000000010 0.000017413 0.000006131 0.000000000 1.000000000 5 4 0 -78.303495392 -0.000000001 0.000001786 0.000001132 0.000000000 1.000000000 6 5 0 -78.303495392 0.000000000 0.000000322 0.000000161 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3034953916 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 688.73%, TOTAL = 95.53% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% NSERCH= 9 ENERGY= -78.3034954 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0007825 0.0007933 0.0019553 2 C 6.0 0.0016717 -0.0015621 -0.0048427 3 H 1.0 0.0002482 0.0007322 0.0009472 4 H 1.0 0.0000456 0.0006277 -0.0003365 5 H 1.0 -0.0003878 -0.0016167 -0.0009017 6 H 1.0 -0.0001785 -0.0011028 0.0013885 7 H 1.0 -0.0007494 0.0009590 0.0016854 8 H 1.0 -0.0014322 0.0011695 0.0001045 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5433808 -0.0006651 2 STRETCH 3 1 1.0861400 0.0005027 3 BEND 3 1 2 110.8425989 -0.0009189 4 STRETCH 4 1 1.0857251 -0.0001097 5 BEND 4 1 2 110.9934586 -0.0000415 6 TORSION 4 1 2 3 120.0051259 -0.0013503 7 STRETCH 5 1 1.0856256 -0.0000099 8 BEND 5 1 2 111.0977801 0.0008644 9 TORSION 5 1 2 3 -120.2404571 -0.0035291 10 STRETCH 6 2 1.0840567 -0.0012052 11 BEND 6 2 1 111.4368275 0.0004972 12 TORSION 6 2 1 3 -92.5156516 -0.0024601 13 STRETCH 7 2 1.0856929 0.0000072 14 BEND 7 2 1 110.6511922 -0.0016898 15 TORSION 7 2 1 3 146.9387521 -0.0036645 16 STRETCH 8 2 1.0863446 0.0005697 17 BEND 8 2 1 110.1598748 -0.0035370 18 TORSION 8 2 1 3 27.8195303 -0.0007125 MAXIMUM GRADIENT = 0.0035370 RMS GRADIENT = 0.0015005 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0002005847 PREDICTED ENERGY CHANGE WAS -0.0001892110 RATIO= 1.060 GDIIS STEP HAS LENGTH = 0.028239 RADIUS OF STEP TAKEN= 0.02824 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00008299 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000031 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7710674354 -0.0085100724 0.0110466543 C 6.0 0.7712819323 0.0080779196 -0.0139886248 H 1.0 -1.1751321739 0.9943531292 -0.0835343612 H 1.0 -1.1691462795 -0.6153332208 -0.7962746240 H 1.0 -1.1337502536 -0.4194471578 0.9483066525 H 1.0 1.1523924075 -0.1245311451 -1.0213193144 H 1.0 1.1734926456 -0.7793996425 0.6159554566 H 1.0 1.1495896751 0.9495036849 0.3718957997 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9151704 1.5426417 2 STRETCH 3 1 2.0509828 1.0853334 3 BEND 3 1 2 1.9400021 111.1539302 4 STRETCH 4 1 2.0514357 1.0855730 5 BEND 4 1 2 1.9396769 111.1352971 6 TORSION 4 1 2 3 2.1082118 120.7916401 7 STRETCH 5 1 2.0517800 1.0857552 8 BEND 5 1 2 1.9305601 110.6129448 9 TORSION 5 1 2 3 -2.0827662 -119.3337130 10 STRETCH 6 2 2.0506319 1.0851477 11 BEND 6 2 1 1.9443115 111.4008458 12 TORSION 6 2 1 3 -1.6066151 -92.0522623 13 STRETCH 7 2 2.0516577 1.0856905 14 BEND 7 2 1 1.9317636 110.6819036 15 TORSION 7 2 1 3 2.5645650 146.9387521 16 STRETCH 8 2 2.0512940 1.0854980 17 BEND 8 2 1 1.9305047 110.6097724 18 TORSION 8 2 1 3 0.4961397 28.4267118 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5426417 H 1 1.0853334 2 111.1539302 H 1 1.0855730 2 111.1352971 3 120.7916401 0 H 1 1.0857552 2 110.6129448 3 -119.3337130 0 H 2 1.0851477 1 111.4008458 3 -92.0522623 0 H 2 1.0856905 1 110.6819036 3 146.9387521 0 H 2 1.0854980 1 110.6097724 3 28.4267118 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5426417 * 1.0853334 * 1.0855730 * 2 C 1.5426417 * 0.0000000 2.1831407 * 2.1830883 * 3 H 1.0853334 * 2.1831407 * 0.0000000 1.7604331 * 4 H 1.0855730 * 2.1830883 * 1.7604331 * 0.0000000 5 H 1.0857552 * 2.1766804 * 1.7507826 * 1.7559009 * 6 H 2.1860783 * 1.0851477 * 2.7474922 * 2.3835003 * 7 H 2.1774984 * 1.0856905 * 3.0251485 2.7403045 * 8 H 2.1764481 * 1.0854980 * 2.3693374 * 3.0314803 H H H H 1 C 1.0857552 * 2.1860783 * 2.1774984 * 2.1764481 * 2 C 2.1766804 * 1.0851477 * 1.0856905 * 1.0854980 * 3 H 1.7507826 * 2.7474922 * 3.0251485 2.3693374 * 4 H 1.7559009 * 2.3835003 * 2.7403045 * 3.0314803 5 H 0.0000000 3.0319713 2.3586846 * 2.7239525 * 6 H 3.0319713 0.0000000 1.7635098 * 1.7591495 * 7 H 2.3586846 * 1.7635098 * 0.0000000 1.7462082 * 8 H 2.7239525 * 1.7591495 * 1.7462082 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07964678E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303542496 -78.303542496 0.003188181 0.001573892 0.000000000 1.000000000 2 1 0 -78.303576431 -0.000033935 0.001507405 0.000482954 0.000000000 1.000000000 3 2 0 -78.303580340 -0.000003908 0.000039271 0.000018702 0.000000000 1.000000000 4 3 0 -78.303580343 -0.000000004 0.000013877 0.000003969 0.000000000 1.000000000 5 4 0 -78.303580343 0.000000000 0.000000985 0.000000419 0.000000000 1.000000000 6 5 0 -78.303580343 0.000000000 0.000000169 0.000000086 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3035803434 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 357.01%, TOTAL = 95.52% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% NSERCH= 10 ENERGY= -78.3035803 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0005291 0.0007367 -0.0015717 2 C 6.0 0.0001195 -0.0015311 -0.0038441 3 H 1.0 -0.0001169 -0.0001453 0.0025629 4 H 1.0 0.0001496 0.0003875 -0.0003462 5 H 1.0 0.0001597 -0.0004752 -0.0002419 6 H 1.0 -0.0002069 -0.0006087 0.0001788 7 H 1.0 -0.0003434 0.0021700 0.0028216 8 H 1.0 -0.0002907 -0.0005340 0.0004406 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5426417 -0.0007202 2 STRETCH 3 1 1.0853334 -0.0003140 3 BEND 3 1 2 111.1539302 0.0006012 4 STRETCH 4 1 1.0855730 -0.0000140 5 BEND 4 1 2 111.1352971 -0.0003393 6 TORSION 4 1 2 3 120.7916401 -0.0009847 7 STRETCH 5 1 1.0857552 -0.0000824 8 BEND 5 1 2 110.6129448 -0.0002840 9 TORSION 5 1 2 3 -119.3337130 -0.0010232 10 STRETCH 6 2 1.0851477 -0.0001643 11 BEND 6 2 1 111.4008458 -0.0003444 12 TORSION 6 2 1 3 -92.0522623 -0.0011924 13 STRETCH 7 2 1.0856905 -0.0000640 14 BEND 7 2 1 110.6819036 -0.0007526 15 TORSION 7 2 1 3 146.9387521 -0.0068267 16 STRETCH 8 2 1.0854980 -0.0004079 17 BEND 8 2 1 110.6097724 -0.0003506 18 TORSION 8 2 1 3 28.4267118 0.0011652 MAXIMUM GRADIENT = 0.0011924 RMS GRADIENT = 0.0006229 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000849518 PREDICTED ENERGY CHANGE WAS -0.0000690095 RATIO= 1.231 GDIIS STEP HAS LENGTH = 0.013774 RADIUS OF STEP TAKEN= 0.01377 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00001235 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000001 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% NSERCH= 11 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7715005498 -0.0087427254 0.0101945195 C 6.0 0.7713019071 0.0079042163 -0.0134975202 H 1.0 -1.1729189588 0.9959735235 -0.0817858578 H 1.0 -1.1709208897 -0.6198061506 -0.7932229318 H 1.0 -1.1336895620 -0.4152490962 0.9498582410 H 1.0 1.1530123351 -0.1197999396 -1.0215405977 H 1.0 1.1756538961 -0.7805647421 0.6135279467 H 1.0 1.1512283843 0.9494304672 0.3724915341 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9159875 1.5430742 2 STRETCH 3 1 2.0519431 1.0858415 3 BEND 3 1 2 1.9372816 110.9980571 4 STRETCH 4 1 2.0513886 1.0855481 5 BEND 4 1 2 1.9418397 111.2592215 6 TORSION 4 1 2 3 2.1171526 121.3039098 7 STRETCH 5 1 2.0522428 1.0860001 8 BEND 5 1 2 1.9291914 110.5345228 9 TORSION 5 1 2 3 -2.0745760 -118.8644483 10 STRETCH 6 2 2.0511687 1.0854317 11 BEND 6 2 1 1.9439940 111.3826505 12 TORSION 6 2 1 3 -1.6047964 -91.9480625 13 STRETCH 7 2 2.0513278 1.0855159 14 BEND 7 2 1 1.9344883 110.8380141 15 TORSION 7 2 1 3 2.5645650 146.9387520 16 STRETCH 8 2 2.0525970 1.0861875 17 BEND 8 2 1 1.9322277 110.7084902 18 TORSION 8 2 1 3 0.4928173 28.2363496 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5430742 H 1 1.0858415 2 110.9980571 H 1 1.0855481 2 111.2592215 3 121.3039098 0 H 1 1.0860001 2 110.5345228 3 -118.8644483 0 H 2 1.0854317 1 111.3826505 3 -91.9480625 0 H 2 1.0855159 1 110.8380141 3 146.9387520 0 H 2 1.0861875 1 110.7084902 3 28.2363496 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5430742 * 1.0858415 * 1.0855481 * 2 C 1.5430742 * 0.0000000 2.1819576 * 2.1849992 * 3 H 1.0858415 * 2.1819576 * 0.0000000 1.7654718 * 4 H 1.0855481 * 2.1849992 * 1.7654718 * 0.0000000 5 H 1.0860001 * 2.1762595 * 1.7485359 * 1.7554378 * 6 H 2.1864494 * 1.0854317 * 2.7455502 * 2.3880538 * 7 H 2.1797089 * 1.0855159 * 3.0257799 2.7406577 * 8 H 2.1785871 * 1.0861875 * 2.3685850 * 3.0354194 H H H H 1 C 1.0860001 * 2.1864494 * 2.1797089 * 2.1785871 * 2 C 2.1762595 * 1.0854317 * 1.0855159 * 1.0861875 * 3 H 1.7485359 * 2.7455502 * 3.0257799 2.3685850 * 4 H 1.7554378 * 2.3880538 * 2.7406577 * 3.0354194 5 H 0.0000000 3.0335967 2.3621263 * 2.7233348 * 6 H 3.0335967 0.0000000 1.7636814 * 1.7568672 * 7 H 2.3621263 * 1.7636814 * 0.0000000 1.7468768 * 8 H 2.7233348 * 1.7568672 * 1.7468768 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.3 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07907885E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 262.83%, TOTAL = 95.52% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303591426 -78.303591426 0.001198422 0.000597870 0.000000000 1.000000000 2 1 0 -78.303595578 -0.000004152 0.000555319 0.000200562 0.000000000 1.000000000 3 2 0 -78.303596017 -0.000000439 0.000019238 0.000010091 0.000000000 1.000000000 4 3 0 -78.303596018 -0.000000001 0.000007134 0.000002133 0.000000000 1.000000000 5 4 0 -78.303596018 0.000000000 0.000000246 0.000000176 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3035960180 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% NSERCH= 11 ENERGY= -78.3035960 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000128 0.0001390 -0.0034520 2 C 6.0 -0.0003911 -0.0023412 -0.0028398 3 H 1.0 0.0000837 0.0005340 0.0034826 4 H 1.0 0.0001460 -0.0002237 -0.0000019 5 H 1.0 -0.0000009 -0.0002126 -0.0000893 6 H 1.0 0.0000073 -0.0002133 0.0000408 7 H 1.0 -0.0001700 0.0023192 0.0026703 8 H 1.0 0.0003377 -0.0000014 0.0001893 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5430742 -0.0002195 2 STRETCH 3 1 1.0858415 0.0001681 3 BEND 3 1 2 110.9980571 -0.0002116 4 STRETCH 4 1 1.0855481 0.0000736 5 BEND 4 1 2 111.2592215 -0.0003748 6 TORSION 4 1 2 3 121.3039098 0.0003449 7 STRETCH 5 1 1.0860001 0.0000026 8 BEND 5 1 2 110.5345228 0.0000019 9 TORSION 5 1 2 3 -118.8644483 -0.0004432 10 STRETCH 6 2 1.0854317 -0.0000102 11 BEND 6 2 1 111.3826505 0.0000179 12 TORSION 6 2 1 3 -91.9480625 -0.0004142 13 STRETCH 7 2 1.0855159 -0.0002055 14 BEND 7 2 1 110.8380141 -0.0002477 15 TORSION 7 2 1 3 146.9387520 -0.0067731 16 STRETCH 8 2 1.0861875 0.0001842 17 BEND 8 2 1 110.7084902 0.0005916 18 TORSION 8 2 1 3 28.2363496 0.0003481 MAXIMUM GRADIENT = 0.0005916 RMS GRADIENT = 0.0002752 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000156746 PREDICTED ENERGY CHANGE WAS -0.0000148564 RATIO= 1.055 GDIIS STEP HAS LENGTH = 0.004767 RADIUS OF STEP TAKEN= 0.00477 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000199 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 1483.16%, TOTAL = 95.56% NSERCH= 12 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7715223420 -0.0088759534 0.0099634066 C 6.0 0.7715030753 0.0077016889 -0.0133162876 H 1.0 -1.1732141171 0.9956342086 -0.0813571703 H 1.0 -1.1724300849 -0.6190826486 -0.7932738201 H 1.0 -1.1335223255 -0.4129875634 0.9508214673 H 1.0 1.1530701288 -0.1186070657 -1.0216265120 H 1.0 1.1769016569 -0.7809815899 0.6130213253 H 1.0 1.1494241471 0.9500065026 0.3723369598 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9163955 1.5432901 2 STRETCH 3 1 2.0516686 1.0856963 3 BEND 3 1 2 1.9376869 111.0212800 4 STRETCH 4 1 2.0512620 1.0854811 5 BEND 4 1 2 1.9435156 111.3552440 6 TORSION 4 1 2 3 2.1173586 121.3157134 7 STRETCH 5 1 2.0523888 1.0860774 8 BEND 5 1 2 1.9287056 110.5066909 9 TORSION 5 1 2 3 -2.0712005 -118.6710465 10 STRETCH 6 2 2.0512338 1.0854662 11 BEND 6 2 1 1.9435976 111.3599376 12 TORSION 6 2 1 3 -1.6040857 -91.9073379 13 STRETCH 7 2 2.0516092 1.0856648 14 BEND 7 2 1 1.9356799 110.9062910 15 TORSION 7 2 1 3 2.5645650 146.9387520 16 STRETCH 8 2 2.0523253 1.0860438 17 BEND 8 2 1 1.9303789 110.6025624 18 TORSION 8 2 1 3 0.4913552 28.1525814 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5432901 H 1 1.0856963 2 111.0212800 H 1 1.0854811 2 111.3552440 3 121.3157134 0 H 1 1.0860774 2 110.5066909 3 -118.6710465 0 H 2 1.0854662 1 111.3599376 3 -91.9073379 0 H 2 1.0856648 1 110.9062910 3 146.9387520 0 H 2 1.0860438 1 110.6025624 3 28.1525814 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5432901 * 1.0856963 * 1.0854811 * 2 C 1.5432901 * 0.0000000 2.1823302 * 2.1863368 * 3 H 1.0856963 * 2.1823302 * 0.0000000 1.7646916 * 4 H 1.0854811 * 2.1863368 * 1.7646916 * 0.0000000 5 H 1.0860774 * 2.1761578 * 1.7467637 * 1.7566609 * 6 H 2.1863840 * 1.0854662 * 2.7454031 * 2.3896803 * 7 H 2.1808673 * 1.0856648 * 3.0268084 2.7428520 * 8 H 2.1773391 * 1.0860438 * 2.3669746 * 3.0350776 H H H H 1 C 1.0860774 * 2.1863840 * 2.1808673 * 2.1773391 * 2 C 2.1761578 * 1.0854662 * 1.0856648 * 1.0860438 * 3 H 1.7467637 * 2.7454031 * 3.0268084 2.3669746 * 4 H 1.7566609 * 2.3896803 * 2.7428520 * 3.0350776 5 H 0.0000000 3.0340923 2.3638078 * 2.7210736 * 6 H 3.0340923 0.0000000 1.7639109 * 1.7564403 * 7 H 2.3638078 * 1.7639109 * 0.0000000 1.7478569 * 8 H 2.7210736 * 1.7564403 * 1.7478569 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07899418E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303597524 -78.303597524 0.000440142 0.000165266 0.000000000 1.000000000 2 1 0 -78.303598106 -0.000000582 0.000207465 0.000058178 0.000000000 1.000000000 3 2 0 -78.303598168 -0.000000062 0.000007613 0.000003752 0.000000000 1.000000000 4 3 0 -78.303598168 0.000000000 0.000003081 0.000000953 0.000000000 1.000000000 5 4 0 -78.303598168 0.000000000 0.000000249 0.000000133 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3035981681 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 251.10%, TOTAL = 95.55% NSERCH= 12 ENERGY= -78.3035982 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000387 -0.0000084 -0.0039243 2 C 6.0 -0.0000435 -0.0024394 -0.0024475 3 H 1.0 -0.0000809 0.0002915 0.0036610 4 H 1.0 0.0000505 0.0000086 -0.0000894 5 H 1.0 -0.0000011 0.0001280 0.0001119 6 H 1.0 -0.0000112 -0.0001451 0.0000142 7 H 1.0 -0.0000421 0.0021415 0.0026664 8 H 1.0 0.0000895 0.0000233 0.0000076 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5432901 -0.0000153 2 STRETCH 3 1 1.0856963 -0.0000083 3 BEND 3 1 2 111.0212800 0.0002988 4 STRETCH 4 1 1.0854811 0.0000426 5 BEND 4 1 2 111.3552440 -0.0001486 6 TORSION 4 1 2 3 121.3157134 -0.0001137 7 STRETCH 5 1 1.0860774 0.0000497 8 BEND 5 1 2 110.5066909 -0.0000351 9 TORSION 5 1 2 3 -118.6710465 0.0003108 10 STRETCH 6 2 1.0854662 -0.0000002 11 BEND 6 2 1 111.3599376 -0.0000284 12 TORSION 6 2 1 3 -91.9073379 -0.0002781 13 STRETCH 7 2 1.0856648 -0.0000332 14 BEND 7 2 1 110.9062910 -0.0001043 15 TORSION 7 2 1 3 146.9387520 -0.0065538 16 STRETCH 8 2 1.0860438 0.0000541 17 BEND 8 2 1 110.6025624 0.0001548 18 TORSION 8 2 1 3 28.1525814 -0.0000006 MAXIMUM GRADIENT = 0.0003108 RMS GRADIENT = 0.0001382 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000021501 PREDICTED ENERGY CHANGE WAS -0.0000020464 RATIO= 1.051 GDIIS STEP HAS LENGTH = 0.002317 RADIUS OF STEP TAKEN= 0.00232 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000050 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% NSERCH= 13 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7715376968 -0.0088947508 0.0099730005 C 6.0 0.7714869913 0.0076162856 -0.0133697311 H 1.0 -1.1720774787 0.9960216917 -0.0818036692 H 1.0 -1.1732399642 -0.6191713360 -0.7927773545 H 1.0 -1.1334907682 -0.4130783754 0.9507747647 H 1.0 1.1535568586 -0.1178792414 -1.0215273141 H 1.0 1.1773504743 -0.7806825682 0.6131615059 H 1.0 1.1485046193 0.9500123740 0.3726164278 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9163946 1.5432896 2 STRETCH 3 1 2.0516475 1.0856851 3 BEND 3 1 2 1.9365825 110.9580022 4 STRETCH 4 1 2.0512108 1.0854540 5 BEND 4 1 2 1.9442608 111.3979375 6 TORSION 4 1 2 3 2.1172822 121.3113359 7 STRETCH 5 1 2.0523177 1.0860398 8 BEND 5 1 2 1.9286929 110.5059659 9 TORSION 5 1 2 3 -2.0717189 -118.7007483 10 STRETCH 6 2 2.0511218 1.0854069 11 BEND 6 2 1 1.9441687 111.3926618 12 TORSION 6 2 1 3 -1.6028883 -91.8387350 13 STRETCH 7 2 2.0516210 1.0856711 14 BEND 7 2 1 1.9361455 110.9329681 15 TORSION 7 2 1 3 2.5645650 146.9387520 16 STRETCH 8 2 2.0521051 1.0859273 17 BEND 8 2 1 1.9294712 110.5505548 18 TORSION 8 2 1 3 0.4920252 28.1909662 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5432896 H 1 1.0856851 2 110.9580022 H 1 1.0854540 2 111.3979375 3 121.3113359 0 H 1 1.0860398 2 110.5059659 3 -118.7007483 0 H 2 1.0854069 1 111.3926618 3 -91.8387350 0 H 2 1.0856711 1 110.9329681 3 146.9387520 0 H 2 1.0859273 1 110.5505548 3 28.1909662 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5432896 * 1.0856851 * 1.0854540 * 2 C 1.5432896 * 0.0000000 2.1815296 * 2.1868475 * 3 H 1.0856851 * 2.1815296 * 0.0000000 1.7647474 * 4 H 1.0854540 * 2.1868475 * 1.7647474 * 0.0000000 5 H 1.0860398 * 2.1761201 * 1.7473609 * 1.7561402 * 6 H 2.1867463 * 1.0854069 * 2.7445274 * 2.3911511 * 7 H 2.1812056 * 1.0856711 * 3.0264610 2.7437247 * 8 H 2.1765973 * 1.0859273 * 2.3651038 * 3.0349593 H H H H 1 C 1.0860398 * 2.1867463 * 2.1812056 * 2.1765973 * 2 C 2.1761201 * 1.0854069 * 1.0856711 * 1.0859273 * 3 H 1.7473609 * 2.7445274 * 3.0264610 2.3651038 * 4 H 1.7561402 * 2.3911511 * 2.7437247 * 3.0349593 5 H 0.0000000 3.0344200 2.3641283 * 2.7202548 * 6 H 3.0344200 0.0000000 1.7641094 * 1.7561477 * 7 H 2.3641283 * 1.7641094 * 0.0000000 1.7475695 * 8 H 2.7202548 * 1.7561477 * 1.7475695 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07905193E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303598608 -78.303598608 0.000262094 0.000127082 0.000000000 1.000000000 2 1 0 -78.303598805 -0.000000197 0.000133932 0.000042306 0.000000000 1.000000000 3 2 0 -78.303598829 -0.000000024 0.000004394 0.000001993 0.000000000 1.000000000 4 3 0 -78.303598829 0.000000000 0.000001588 0.000000393 0.000000000 1.000000000 5 4 0 -78.303598829 0.000000000 0.000000089 0.000000035 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3035988288 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 251.47%, TOTAL = 95.53% NSERCH= 13 ENERGY= -78.3035988 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000422 0.0000497 -0.0038429 2 C 6.0 -0.0000204 -0.0024400 -0.0025440 3 H 1.0 0.0000615 0.0003476 0.0035842 4 H 1.0 -0.0000223 -0.0000089 0.0000071 5 H 1.0 0.0000155 0.0000107 0.0000339 6 H 1.0 0.0000162 -0.0000791 0.0000693 7 H 1.0 -0.0000101 0.0021835 0.0027146 8 H 1.0 0.0000018 -0.0000634 -0.0000221 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5432896 -0.0000201 2 STRETCH 3 1 1.0856851 -0.0000040 3 BEND 3 1 2 110.9580022 -0.0000211 4 STRETCH 4 1 1.0854540 0.0000080 5 BEND 4 1 2 111.3979375 0.0000432 6 TORSION 4 1 2 3 121.3113359 0.0000210 7 STRETCH 5 1 1.0860398 0.0000202 8 BEND 5 1 2 110.5059659 -0.0000486 9 TORSION 5 1 2 3 -118.7007483 0.0000445 10 STRETCH 6 2 1.0854069 -0.0000495 11 BEND 6 2 1 111.3926618 0.0000712 12 TORSION 6 2 1 3 -91.8387350 -0.0001672 13 STRETCH 7 2 1.0856711 -0.0000226 14 BEND 7 2 1 110.9329681 -0.0000434 15 TORSION 7 2 1 3 146.9387520 -0.0066754 16 STRETCH 8 2 1.0859273 -0.0000623 17 BEND 8 2 1 110.5505548 0.0000512 18 TORSION 8 2 1 3 28.1909662 0.0000079 MAXIMUM GRADIENT = 0.0001672 RMS GRADIENT = 0.0000540 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000006607 PREDICTED ENERGY CHANGE WAS -0.0000005895 RATIO= 1.121 GDIIS STEP HAS LENGTH = 0.001021 RADIUS OF STEP TAKEN= 0.00102 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% NSERCH= 14 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7715455076 -0.0088789858 0.0100074600 C 6.0 0.7715136717 0.0075462374 -0.0134070581 H 1.0 -1.1719844497 0.9960692033 -0.0820013049 H 1.0 -1.1732418022 -0.6192039924 -0.7926940639 H 1.0 -1.1337064003 -0.4129777923 0.9507264943 H 1.0 1.1535854901 -0.1175596032 -1.0216303373 H 1.0 1.1775613823 -0.7805574160 0.6132472874 H 1.0 1.1481648448 0.9500984860 0.3728304283 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9164601 1.5433242 2 STRETCH 3 1 2.0516699 1.0856969 3 BEND 3 1 2 1.9365262 110.9547768 4 STRETCH 4 1 2.0511898 1.0854429 5 BEND 4 1 2 1.9441897 111.3938638 6 TORSION 4 1 2 3 2.1171132 121.3016528 7 STRETCH 5 1 2.0522536 1.0860058 8 BEND 5 1 2 1.9289273 110.5193922 9 TORSION 5 1 2 3 -2.0719425 -118.7135613 10 STRETCH 6 2 2.0511535 1.0854237 11 BEND 6 2 1 1.9442227 111.3957524 12 TORSION 6 2 1 3 -1.6022352 -91.8013131 13 STRETCH 7 2 2.0516176 1.0856693 14 BEND 7 2 1 1.9363429 110.9442744 15 TORSION 7 2 1 3 2.5645650 146.9387520 16 STRETCH 8 2 2.0522898 1.0860250 17 BEND 8 2 1 1.9290057 110.5238881 18 TORSION 8 2 1 3 0.4924385 28.2146476 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5433242 H 1 1.0856969 2 110.9547768 H 1 1.0854429 2 111.3938638 3 121.3016528 0 H 1 1.0860058 2 110.5193922 3 -118.7135613 0 H 2 1.0854237 1 111.3957524 3 -91.8013131 0 H 2 1.0856693 1 110.9442744 3 146.9387520 0 H 2 1.0860250 1 110.5238881 3 28.2146476 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5433242 * 1.0856969 * 1.0854429 * 2 C 1.5433242 * 0.0000000 2.1815288 * 2.1868191 * 3 H 1.0856969 * 2.1815288 * 0.0000000 1.7647077 * 4 H 1.0854429 * 2.1868191 * 1.7647077 * 0.0000000 5 H 1.0860058 * 2.1762944 * 1.7473996 * 1.7560204 * 6 H 2.1868282 * 1.0854237 * 2.7443300 * 2.3912725 * 7 H 2.1813765 * 1.0856693 * 3.0265720 2.7438990 * 8 H 2.1763653 * 1.0860250 * 2.3647575 * 3.0348124 H H H H 1 C 1.0860058 * 2.1868282 * 2.1813765 * 2.1763653 * 2 C 2.1762944 * 1.0854237 * 1.0856693 * 1.0860250 * 3 H 1.7473996 * 2.7443300 * 3.0265720 2.3647575 * 4 H 1.7560204 * 2.3912725 * 2.7438990 * 3.0348124 5 H 0.0000000 3.0346610 2.3645223 * 2.7200877 * 6 H 3.0346610 0.0000000 1.7643599 * 1.7562585 * 7 H 2.3645223 * 1.7643599 * 0.0000000 1.7475223 * 8 H 2.7200877 * 1.7562585 * 1.7475223 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07902343E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303598914 -78.303598914 0.000097481 0.000044742 0.000000000 1.000000000 2 1 0 -78.303598937 -0.000000023 0.000043543 0.000015371 0.000000000 1.000000000 3 2 0 -78.303598940 -0.000000003 0.000001953 0.000000881 0.000000000 1.000000000 4 3 0 -78.303598940 0.000000000 0.000000668 0.000000200 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3035989396 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 910.19%, TOTAL = 95.57% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% NSERCH= 14 ENERGY= -78.3035989 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000552 0.0000777 -0.0037635 2 C 6.0 0.0000059 -0.0026181 -0.0026400 3 H 1.0 0.0000565 0.0003594 0.0035703 4 H 1.0 -0.0000136 -0.0000044 0.0000208 5 H 1.0 -0.0000013 0.0000094 -0.0000075 6 H 1.0 0.0000156 -0.0000527 0.0000421 7 H 1.0 -0.0000001 0.0022160 0.0027491 8 H 1.0 -0.0000079 0.0000126 0.0000286 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5433242 0.0000061 2 STRETCH 3 1 1.0856969 0.0000093 3 BEND 3 1 2 110.9547768 -0.0000209 4 STRETCH 4 1 1.0854429 -0.0000079 5 BEND 4 1 2 111.3938638 0.0000371 6 TORSION 4 1 2 3 121.3016528 0.0000301 7 STRETCH 5 1 1.0860058 -0.0000096 8 BEND 5 1 2 110.5193922 0.0000098 9 TORSION 5 1 2 3 -118.7135613 0.0000110 10 STRETCH 6 2 1.0854237 -0.0000276 11 BEND 6 2 1 111.3957524 0.0000539 12 TORSION 6 2 1 3 -91.8013131 -0.0001105 13 STRETCH 7 2 1.0856693 -0.0000219 14 BEND 7 2 1 110.9442744 -0.0000228 15 TORSION 7 2 1 3 146.9387520 -0.0067655 16 STRETCH 8 2 1.0860250 0.0000184 17 BEND 8 2 1 110.5238881 -0.0000321 18 TORSION 8 2 1 3 28.2146476 0.0000411 MAXIMUM GRADIENT = 0.0001105 RMS GRADIENT = 0.0000359 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000001109 PREDICTED ENERGY CHANGE WAS -0.0000000855 RATIO= 1.298 GDIIS STEP HAS LENGTH = 0.000590 RADIUS OF STEP TAKEN= 0.00059 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% NSERCH= 15 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7715557021 -0.0088581556 0.0100211363 C 6.0 0.7715173575 0.0074986277 -0.0134044992 H 1.0 -1.1719790696 0.9960706278 -0.0821221340 H 1.0 -1.1731203758 -0.6192066707 -0.7927389382 H 1.0 -1.1337382868 -0.4129717585 0.9507391076 H 1.0 1.1534940505 -0.1173161624 -1.0216935756 H 1.0 1.1777323186 -0.7804845892 0.6133150921 H 1.0 1.1480679263 0.9500962974 0.3727856407 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9164853 1.5433375 2 STRETCH 3 1 2.0516466 1.0856846 3 BEND 3 1 2 1.9365569 110.9565367 4 STRETCH 4 1 2.0512046 1.0854507 5 BEND 4 1 2 1.9440237 111.3843546 6 TORSION 4 1 2 3 2.1169737 121.2936562 7 STRETCH 5 1 2.0522759 1.0860176 8 BEND 5 1 2 1.9289337 110.5197592 9 TORSION 5 1 2 3 -2.0721106 -118.7231893 10 STRETCH 6 2 2.0511424 1.0854178 11 BEND 6 2 1 1.9441474 111.3914406 12 TORSION 6 2 1 3 -1.6017852 -91.7755293 13 STRETCH 7 2 2.0516418 1.0856821 14 BEND 7 2 1 1.9365339 110.9552185 15 TORSION 7 2 1 3 2.5645650 146.9387520 16 STRETCH 8 2 2.0522665 1.0860127 17 BEND 8 2 1 1.9288685 110.5160268 18 TORSION 8 2 1 3 0.4925106 28.2187783 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5433375 H 1 1.0856846 2 110.9565367 H 1 1.0854507 2 111.3843546 3 121.2936562 0 H 1 1.0860176 2 110.5197592 3 -118.7231893 0 H 2 1.0854178 1 111.3914406 3 -91.7755293 0 H 2 1.0856821 1 110.9552185 3 146.9387520 0 H 2 1.0860127 1 110.5160268 3 28.2187783 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5433375 * 1.0856846 * 1.0854507 * 2 C 1.5433375 * 0.0000000 2.1815534 * 2.1867185 * 3 H 1.0856846 * 2.1815534 * 0.0000000 1.7646808 * 4 H 1.0854507 * 2.1867185 * 1.7646808 * 0.0000000 5 H 1.0860176 * 2.1763197 * 1.7474739 * 1.7560750 * 6 H 2.1867819 * 1.0854178 * 2.7441301 * 2.3911188 * 7 H 2.1815349 * 1.0856821 * 3.0267020 2.7439947 * 8 H 2.1762690 * 1.0860127 * 2.3646718 * 3.0346457 H H H H 1 C 1.0860176 * 2.1867819 * 2.1815349 * 2.1762690 * 2 C 2.1763197 * 1.0854178 * 1.0856821 * 1.0860127 * 3 H 1.7474739 * 2.7441301 * 3.0267020 2.3646718 * 4 H 1.7560750 * 2.3911188 * 2.7439947 * 3.0346457 5 H 0.0000000 3.0346886 2.3647023 * 2.7200412 * 6 H 3.0346886 0.0000000 1.7645490 * 1.7561239 * 7 H 2.3647023 * 1.7645490 * 0.0000000 1.7474681 * 8 H 2.7200412 * 1.7561239 * 1.7474681 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07902106E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9090 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 247.18%, TOTAL = 95.58% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303598972 -78.303598972 0.000044144 0.000019218 0.000000000 1.000000000 2 1 0 -78.303598977 -0.000000006 0.000020907 0.000006744 0.000000000 1.000000000 3 2 0 -78.303598978 -0.000000001 0.000000836 0.000000440 0.000000000 1.000000000 4 3 0 -78.303598978 0.000000000 0.000000350 0.000000118 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3035989779 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% NSERCH= 15 ENERGY= -78.3035990 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000806 0.0001346 -0.0037465 2 C 6.0 0.0000171 -0.0026943 -0.0026518 3 H 1.0 0.0000558 0.0003488 0.0035577 4 H 1.0 0.0000019 -0.0000039 0.0000056 5 H 1.0 0.0000030 -0.0000009 0.0000046 6 H 1.0 0.0000037 -0.0000125 0.0000367 7 H 1.0 0.0000164 0.0022263 0.0027804 8 H 1.0 -0.0000174 0.0000019 0.0000133 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5433375 0.0000120 2 STRETCH 3 1 1.0856846 0.0000003 3 BEND 3 1 2 110.9565367 -0.0000122 4 STRETCH 4 1 1.0854507 -0.0000026 5 BEND 4 1 2 111.3843546 -0.0000019 6 TORSION 4 1 2 3 121.2936562 0.0000125 7 STRETCH 5 1 1.0860176 0.0000033 8 BEND 5 1 2 110.5197592 -0.0000090 9 TORSION 5 1 2 3 -118.7231893 0.0000019 10 STRETCH 6 2 1.0854178 -0.0000314 11 BEND 6 2 1 111.3914406 0.0000318 12 TORSION 6 2 1 3 -91.7755293 -0.0000326 13 STRETCH 7 2 1.0856821 -0.0000047 14 BEND 7 2 1 110.9552185 -0.0000011 15 TORSION 7 2 1 3 146.9387520 -0.0068244 16 STRETCH 8 2 1.0860127 0.0000004 17 BEND 8 2 1 110.5160268 -0.0000387 18 TORSION 8 2 1 3 28.2187783 0.0000216 MAXIMUM GRADIENT = 0.0000387 RMS GRADIENT = 0.0000176 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7715557021 -0.0088581556 0.0100211363 C 6.0 0.7715173575 0.0074986277 -0.0134044992 H 1.0 -1.1719790696 0.9960706278 -0.0821221340 H 1.0 -1.1731203758 -0.6192066707 -0.7927389382 H 1.0 -1.1337382868 -0.4129717585 0.9507391076 H 1.0 1.1534940505 -0.1173161624 -1.0216935756 H 1.0 1.1777323186 -0.7804845892 0.6133150921 H 1.0 1.1480679263 0.9500962974 0.3727856407 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9164853 1.5433375 2 STRETCH 3 1 2.0516466 1.0856846 3 BEND 3 1 2 1.9365569 110.9565367 4 STRETCH 4 1 2.0512046 1.0854507 5 BEND 4 1 2 1.9440237 111.3843546 6 TORSION 4 1 2 3 2.1169737 121.2936562 7 STRETCH 5 1 2.0522759 1.0860176 8 BEND 5 1 2 1.9289337 110.5197592 9 TORSION 5 1 2 3 -2.0721106 -118.7231893 10 STRETCH 6 2 2.0511424 1.0854178 11 BEND 6 2 1 1.9441474 111.3914406 12 TORSION 6 2 1 3 -1.6017852 -91.7755293 13 STRETCH 7 2 2.0516418 1.0856821 14 BEND 7 2 1 1.9365339 110.9552185 15 TORSION 7 2 1 3 2.5645650 146.9387520 16 STRETCH 8 2 2.0522665 1.0860127 17 BEND 8 2 1 1.9288685 110.5160268 18 TORSION 8 2 1 3 0.4925106 28.2187783 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5433375 H 1 1.0856846 2 110.9565367 H 1 1.0854507 2 111.3843546 3 121.2936562 0 H 1 1.0860176 2 110.5197592 3 -118.7231893 0 H 2 1.0854178 1 111.3914406 3 -91.7755293 0 H 2 1.0856821 1 110.9552185 3 146.9387520 0 H 2 1.0860127 1 110.5160268 3 28.2187783 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5433375 * 1.0856846 * 1.0854507 * 2 C 1.5433375 * 0.0000000 2.1815534 * 2.1867185 * 3 H 1.0856846 * 2.1815534 * 0.0000000 1.7646808 * 4 H 1.0854507 * 2.1867185 * 1.7646808 * 0.0000000 5 H 1.0860176 * 2.1763197 * 1.7474739 * 1.7560750 * 6 H 2.1867819 * 1.0854178 * 2.7441301 * 2.3911188 * 7 H 2.1815349 * 1.0856821 * 3.0267020 2.7439947 * 8 H 2.1762690 * 1.0860127 * 2.3646718 * 3.0346457 H H H H 1 C 1.0860176 * 2.1867819 * 2.1815349 * 2.1762690 * 2 C 2.1763197 * 1.0854178 * 1.0856821 * 1.0860127 * 3 H 1.7474739 * 2.7441301 * 3.0267020 2.3646718 * 4 H 1.7560750 * 2.3911188 * 2.7439947 * 3.0346457 5 H 0.0000000 3.0346886 2.3647023 * 2.7200412 * 6 H 3.0346886 0.0000000 1.7645490 * 1.7561239 * 7 H 2.3647023 * 1.7645490 * 0.0000000 1.7474681 * 8 H 2.7200412 * 1.7561239 * 1.7474681 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2034858019 ELECTRONIC ENERGY = -120.5070847798 TOTAL ENERGY = -78.3035989779 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0348 -11.0344 -0.9792 -0.8130 -0.5720 A A A A A 1 C 1 S -0.703440 0.699387 0.165394 0.145598 -0.001020 2 C 1 S -0.030750 0.022661 -0.454917 -0.437148 0.003802 3 C 1 X -0.002572 -0.003342 -0.056660 0.148034 -0.006386 4 C 1 Y -0.000035 -0.000028 -0.000872 0.001544 -0.158539 5 C 1 Z -0.000036 0.000122 -0.000716 -0.004079 -0.366943 6 C 2 S 0.698665 0.704157 0.165399 -0.145593 -0.001018 7 C 2 S 0.030595 0.022870 -0.454929 0.437129 0.003792 8 C 2 X -0.002593 0.003326 0.056623 0.148080 -0.001590 9 C 2 Y 0.000018 0.000080 -0.000295 0.002813 -0.145793 10 C 2 Z 0.000099 0.000006 -0.002182 -0.000919 -0.372182 11 H 3 S 0.005052 -0.004886 -0.112277 -0.168825 -0.092976 12 H 4 S 0.005039 -0.004883 -0.111873 -0.169155 0.306195 13 H 5 S 0.005057 -0.004894 -0.112528 -0.168759 -0.212878 14 H 6 S -0.005006 -0.004918 -0.111880 0.169167 0.305416 15 H 7 S -0.005018 -0.004920 -0.112282 0.168819 -0.089944 16 H 8 S -0.005023 -0.004928 -0.112532 0.168746 -0.215172 6 7 8 9 10 -0.5704 -0.4713 -0.4606 -0.4581 0.6406 A A A A A 1 C 1 S -0.000254 -0.022195 -0.000338 -0.000718 0.004076 2 C 1 S 0.000864 0.094089 0.001057 0.003006 -0.023837 3 C 1 X -0.006886 0.540033 -0.007361 0.004155 -0.008801 4 C 1 Y 0.371520 -0.002672 -0.152721 0.374297 -0.633332 5 C 1 Z -0.148730 -0.008728 -0.378206 -0.164927 0.336751 6 C 2 S 0.000238 -0.022198 0.000398 -0.000710 -0.004028 7 C 2 S -0.000804 0.094101 -0.001309 0.002979 0.023526 8 C 2 X -0.006964 -0.540102 0.002163 -0.004397 -0.010411 9 C 2 Y 0.368662 0.000267 0.156242 -0.382479 -0.687145 10 C 2 Z -0.155891 0.002841 0.376850 0.144828 0.205187 11 H 3 S 0.302715 -0.151494 -0.103050 0.370108 0.669698 12 H 4 S -0.078667 -0.142150 0.375719 -0.092959 -0.117749 13 H 5 S -0.224171 -0.137672 -0.273934 -0.286429 -0.543156 14 H 6 S 0.081745 -0.143040 -0.374799 -0.095113 0.123157 15 H 7 S -0.303627 -0.151224 0.101293 0.370715 -0.671251 16 H 8 S 0.221980 -0.137036 0.275866 -0.284869 0.539761 11 12 13 14 15 0.6450 0.6827 0.7364 0.7850 0.8004 A A A A A 1 C 1 S 0.002088 -0.101187 -0.149506 -0.173098 0.001602 2 C 1 S -0.013637 0.582107 0.968628 1.105657 -0.010334 3 C 1 X 0.018850 0.974017 -0.442966 -0.231591 -0.010985 4 C 1 Y 0.315220 -0.013945 0.007630 -0.073346 0.773734 5 C 1 Z 0.646650 -0.024862 0.019409 -0.121785 -0.356329 6 C 2 S 0.002239 0.101202 -0.149405 0.173190 0.001173 7 C 2 S -0.014511 -0.582200 0.968008 -1.106275 -0.007591 8 C 2 X -0.003169 0.974340 0.443294 -0.228983 0.010720 9 C 2 Y 0.229853 -0.000316 0.004637 0.032657 -0.802305 10 C 2 Z 0.681981 0.008523 0.011417 0.143256 0.286356 11 H 3 S -0.217120 0.071934 -0.530800 -0.488889 -0.652151 12 H 4 S 0.704468 0.033877 -0.512009 -0.660319 0.135820 13 H 5 S -0.467426 0.044265 -0.522187 -0.465060 0.533787 14 H 6 S 0.703382 -0.034698 -0.511404 0.660933 0.136932 15 H 7 S -0.212117 -0.071590 -0.530788 0.488042 -0.654327 16 H 8 S -0.471499 -0.043638 -0.521999 0.466278 0.530867 16 0.8055 A 1 C 1 S -0.032821 2 C 1 S 0.209921 3 C 1 X -0.008779 4 C 1 Y 0.376543 5 C 1 Z 0.753924 6 C 2 S 0.032768 7 C 2 S -0.209563 8 C 2 X -0.025441 9 C 2 Y -0.258465 10 C 2 Z -0.801795 11 H 3 S -0.346464 12 H 4 S 0.583414 13 H 5 S -0.525073 14 H 6 S -0.583231 15 H 7 S 0.343731 16 H 8 S 0.527067 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.2265381492 TWO ELECTRON ENERGY = 67.7194533694 NUCLEAR REPULSION ENERGY = 42.2034858019 ------------------ TOTAL ENERGY = -78.3035989779 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7194533694 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.9018143279 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2034858019 ------------------ TOTAL POTENTIAL ENERGY = -155.9788751565 TOTAL KINETIC ENERGY = 77.6752761786 VIRIAL RATIO (V/T) = 2.0080890964 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.008204 0.994772 0.719846 0.577662 0.558164 2 0.994566 1.008411 0.719877 0.577636 0.558013 3 -0.000465 -0.000527 0.093466 0.140609 0.026199 4 -0.000465 -0.000526 0.092603 0.141157 0.280511 5 -0.000465 -0.000528 0.094056 0.140590 0.135280 6 -0.000458 -0.000533 0.092613 0.141177 0.279085 7 -0.000459 -0.000534 0.093475 0.140602 0.024529 8 -0.000458 -0.000535 0.094063 0.140566 0.138218 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.558485 0.836273 0.460781 0.461942 2 0.558703 0.836266 0.460822 0.461848 3 0.272858 0.060279 0.025077 0.323760 4 0.018301 0.053269 0.335362 0.020705 5 0.150143 0.050187 0.178748 0.193683 6 0.019765 0.053911 0.333683 0.021668 7 0.274517 0.060073 0.024234 0.324821 8 0.147228 0.049743 0.181294 0.191573 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98531 2 C 1 S 1.18200 1.01161 3 C 1 X 0.96295 0.99894 4 C 1 Y 1.01933 1.04437 5 C 1 Z 1.01984 1.04499 6 C 2 S 1.99201 1.98531 7 C 2 S 1.18199 1.01160 8 C 2 X 0.96295 0.99894 9 C 2 Y 1.02058 1.04590 10 C 2 Z 1.01861 1.04349 11 H 3 S 0.94126 0.97158 12 H 4 S 0.94092 0.97130 13 H 5 S 0.94169 0.97190 14 H 6 S 0.94091 0.97129 15 H 7 S 0.94126 0.97158 16 H 8 S 0.94169 0.97190 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7212496 2 0.3602539 4.7212556 3 0.3852280 -0.0202650 0.6239760 4 0.3854743 -0.0200517 -0.0217338 0.6222692 5 0.3846624 -0.0204221 -0.0227124 -0.0221588 0.6255927 6 -0.0200473 0.3854833 0.0003360 -0.0049252 0.0017072 7 -0.0202647 0.3852239 0.0017338 0.0003361 -0.0053070 8 -0.0204260 0.3846650 -0.0053068 0.0017073 0.0003317 6 7 8 6 0.6222526 7 -0.0217418 0.6239889 8 -0.0221554 -0.0227108 0.6255869 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.176130 -0.176130 6.085221 -0.085221 2 C 6.176143 -0.176143 6.085231 -0.085231 3 H 0.941256 0.058744 0.971582 0.028418 4 H 0.940918 0.059082 0.971297 0.028703 5 H 0.941694 0.058306 0.971897 0.028103 6 H 0.940909 0.059091 0.971292 0.028708 7 H 0.941258 0.058742 0.971584 0.028416 8 H 0.941692 0.058308 0.971896 0.028104 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.543 1.006 1 3 1.086 0.985 1 4 1.085 0.985 1 5 1.086 0.985 2 6 1.085 0.985 2 7 1.086 0.985 2 8 1.086 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000109 0.003929 0.009784 0.010544 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.4 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 4324.19%, TOTAL = 95.59% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3035989779 -8.056339803E-05 1.345902512E-04-3.746467669E-03 1.709653523E-05-2.694252339E-03 -2.651825754E-03 5.577775003E-05 3.487694134E-04 3.557678718E-03 1.943408216E-06 -3.936000429E-06 5.588063422E-06 3.028169478E-06-9.064862023E-07 4.605014912E-06 3.668620833E-06-1.245388978E-05 3.670413084E-05 1.642517115E-05 2.226287266E-03 2.780398719E-03-1.737625668E-05 1.901785305E-06 1.331877624E-05 1.090295569E-04 3.928875782E-03 9.784119360E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.59% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 86.93200 COORD 2= 0.00000 HAS ENERGY VALUE -78.3035989779 C -0.7715557021 -0.0088581556 0.0100211363 C 0.7715173575 0.0074986277 -0.0134044992 H -1.1719790696 0.9960706278 -0.0821221340 H -1.1731203758 -0.6192066707 -0.7927389382 H -1.1337382868 -0.4129717585 0.9507391076 H 1.1534940505 -0.1173161624 -1.0216935756 H 1.1777323186 -0.7804845892 0.6133150921 H 1.1480679263 0.9500962974 0.3727856407 ---------------------------------- TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.21973707 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.12270679 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.03354323 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00067920 THE ROOT MEAN SQUARE ERROR IN ITERATION 5 IS 0.00000105 THE ROOT MEAN SQUARE ERROR IN ITERATION 6 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 ----------------------------- STATIONARY POINT LOCATION RUN ----------------------------- OBTAINING INITIAL HESSIAN, HESS=GUESS REUSE= F DIAGONAL GUESS HESSIAN IN INTERNAL COORDS IS 1 0.3660 2 0.3303 3 0.2225 4 0.3303 5 0.2225 6 0.2500 7 0.3303 8 0.2225 9 0.2500 10 0.3303 11 0.2225 12 0.2500 13 0.3303 14 0.2225 15 0.2500 16 0.3303 17 0.2225 18 0.2500 PARAMETERS CONTROLLING GEOMETRY SEARCH ARE METHOD =GDIIS UPHESS =BFGS NNEG = 0 NFRZ = 1 NSTEP = 100 IFOLOW = 1 HESS =GUESS RESTAR = F IHREP = 0 HSSEND = F NPRT = 0 NPUN = 0 OPTTOL = 1.000E-04 RMIN = 1.500E-03 RMAX = 1.000E-01 RLIM = 7.000E-02 DXMAX = 3.000E-01 PURIFY = F MOVIE = F TRUPD = T TRMAX = 5.000E-01 TRMIN = 5.000E-02 ITBMAT = 100 STPT = F STSTEP = 1.000E-02 PROJCT= T MAXDII = 20 NSKIP = 2 FROZEN COORD(S)= 15 NSERCH= 0 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7674027331 -0.0011780721 -0.0025400467 C 6.0 0.7607308829 0.0767312332 0.0656935069 H 1.0 -1.2331111436 0.9204876865 0.4163946638 H 1.0 -1.1147616169 -0.1123981977 -1.0555797809 H 1.0 -1.1490813233 -0.8724061470 0.5780469881 H 1.0 1.2264304544 -0.8451306307 -0.3528193351 H 1.0 1.2075547362 -0.9381105153 0.1768936058 H 1.0 1.1424094731 0.9479593080 -0.5148935279 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8943782 1.5316390 2 STRETCH 3 1 2.1058862 1.1143870 3 BEND 3 1 2 1.9370624 110.9854990 4 STRETCH 4 1 2.1059391 1.1144150 5 BEND 4 1 2 1.9370876 110.9869450 6 TORSION 4 1 2 3 2.0942773 119.9932530 7 STRETCH 5 1 2.1058352 1.1143600 8 BEND 5 1 2 1.9372249 110.9948120 9 TORSION 5 1 2 3 -2.0945032 -120.0061940 10 STRETCH 6 2 2.1058862 1.1143870 11 BEND 6 2 1 1.9370624 110.9854990 12 TORSION 6 2 1 3 3.1411454 179.9743770 13 STRETCH 7 2 2.1059391 1.1144150 14 BEND 7 2 1 1.9370876 110.9869450 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.1058352 1.1143600 17 BEND 8 2 1 1.9372249 110.9948120 18 TORSION 8 2 1 3 -1.0470894 -59.9938060 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5316390 H 1 1.1143870 2 110.9854990 H 1 1.1144150 2 110.9869450 3 119.9932530 0 H 1 1.1143600 2 110.9948120 3 -120.0061940 0 H 2 1.1143870 1 110.9854990 3 179.9743770 0 H 2 1.1144150 1 110.9869450 3 149.9999760 0 H 2 1.1143600 1 110.9948120 3 -59.9938060 0 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.17659744E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9103 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 10.9 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -77.584817089 -77.584817089 0.418112592 0.173216649 0.000000000 1.000000000 2 1 0 -77.829238681 -0.244421592 0.373877647 0.058095972 0.000000000 1.000000000 3 2 0 -77.893447056 -0.064208375 0.047957168 0.016645718 0.000000000 1.000000000 4 3 0 -77.897443694 -0.003996638 0.050765155 0.006217808 0.000000000 1.000000000 5 4 0 -77.898611173 -0.001167479 0.006664245 0.001940080 0.000000000 1.000000000 6 5 0 -77.898689935 -0.000078762 0.011052909 0.001261820 0.000000000 1.000000000 7 6 0 -77.898744274 -0.000054338 0.003187369 0.000706530 0.000000000 1.000000000 8 7 0 -77.898749531 -0.000005257 0.001138215 0.000270186 0.000000000 1.000000000 9 8 0 -77.898750475 -0.000000945 0.000160765 0.000048105 0.000000000 1.000000000 10 9 0 -77.898750514 -0.000000039 0.000099639 0.000017747 0.000000000 1.000000000 11 10 0 -77.898750520 -0.000000005 0.000019144 0.000003529 0.000000000 1.000000000 12 11 0 -77.898750520 0.000000000 0.000003807 0.000000926 0.000000000 1.000000000 13 12 0 -77.898750520 0.000000000 0.000000728 0.000000255 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -77.8987505201 AFTER 13 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 186.04%, TOTAL = 95.59% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.57% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% NSERCH= 0 ENERGY= -77.8987505 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0064530 0.0258981 0.0130147 2 C 6.0 0.0844597 -0.1612814 -0.0378762 3 H 1.0 -0.0161181 0.0183060 0.0076407 4 H 1.0 0.0041404 -0.0026214 -0.0199362 5 H 1.0 -0.0045428 -0.0187623 0.0116283 6 H 1.0 -0.0192210 -0.0082589 0.5627874 7 H 1.0 -0.0341080 0.1010255 -0.5168742 8 H 1.0 -0.0210631 0.0456943 -0.0203846 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5316390 0.0083336 2 STRETCH 3 1 1.1143870 0.0247484 3 BEND 3 1 2 110.9854990 0.0134121 4 STRETCH 4 1 1.1144150 0.0178093 5 BEND 4 1 2 110.9869450 -0.0214007 6 TORSION 4 1 2 3 119.9932530 0.0019933 7 STRETCH 5 1 1.1143600 0.0222831 8 BEND 5 1 2 110.9948120 -0.0068003 9 TORSION 5 1 2 3 -120.0061940 -0.0018799 10 STRETCH 6 2 1.1143870 -0.2125576 11 BEND 6 2 1 110.9854990 0.1840442 12 TORSION 6 2 1 3 179.9743770 -1.0109215 13 STRETCH 7 2 1.1144150 -0.1572499 14 BEND 7 2 1 110.9869450 0.0099298 15 TORSION 7 2 1 3 149.9999760 0.9905196 16 STRETCH 8 2 1.1143600 0.0391309 17 BEND 8 2 1 110.9948120 -0.0758295 18 TORSION 8 2 1 3 -59.9938060 0.0214713 MAXIMUM GRADIENT = 1.0109215 RMS GRADIENT = 0.2511939 FORCE CONSTANT MATRIX NOT UPDATED --- TAKING FIRST STEP MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 4.224106 TRIM/QA LAMBDA FOR NON-TS MODES = -3.29840989 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01298295 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00010130 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000002 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% NSERCH= 1 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7663804914 -0.0031661827 -0.0038378279 C 6.0 0.7595727836 0.0763747133 0.0820272698 H 1.0 -1.2311383730 0.9353434595 0.3663343250 H 1.0 -1.1049496679 -0.1603662861 -1.0511190802 H 1.0 -1.1582603780 -0.8437964874 0.6079933301 H 1.0 1.1946824052 -0.7543666069 -0.5755845860 H 1.0 1.2095115570 -0.9548773841 0.2482557408 H 1.0 1.1712126703 0.9063819227 -0.5268679788 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8921040 1.5304355 2 STRETCH 3 1 2.0990661 1.1107780 3 BEND 3 1 2 1.9332531 110.7672459 4 STRETCH 4 1 2.1010313 1.1118179 5 BEND 4 1 2 1.9431657 111.3351946 6 TORSION 4 1 2 3 2.0937156 119.9610671 7 STRETCH 5 1 2.0996945 1.1111105 8 BEND 5 1 2 1.9391563 111.1054713 9 TORSION 5 1 2 3 -2.0939734 -119.9758396 10 STRETCH 6 2 2.1644624 1.1453842 11 BEND 6 2 1 1.8847912 107.9905810 12 TORSION 6 2 1 3 -2.8571456 -163.7023868 13 STRETCH 7 2 2.1492739 1.1373468 14 BEND 7 2 1 1.9342674 110.8253583 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.0950517 1.1086536 17 BEND 8 2 1 1.9587616 112.2287721 18 TORSION 8 2 1 3 -1.0531404 -60.3405002 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5304355 H 1 1.1107780 2 110.7672459 H 1 1.1118179 2 111.3351946 3 119.9610671 0 H 1 1.1111105 2 111.1054713 3 -119.9758396 0 H 2 1.1453842 1 107.9905810 3 -163.7023868 0 H 2 1.1373468 1 110.8253583 3 149.9999760 0 H 2 1.1086536 1 112.2287721 3 -60.3405002 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5304355 * 1.1107780 * 1.1118179 * 2 C 1.5304355 * 0.0000000 2.1866844 * 2.1946551 * 3 H 1.1107780 * 2.1866844 * 0.0000000 1.7960171 * 4 H 1.1118179 * 2.1946551 * 1.7960171 * 0.0000000 5 H 1.1111105 * 2.1912187 * 1.7969555 * 1.7951526 * 6 H 2.1764568 * 1.1453842 * 3.1027307 2.4222463 * 7 H 2.2075903 * 1.1373468 * 3.0892798 2.7706233 * 8 H 2.2034304 * 1.1086536 * 2.5631894 * 2.5678212 * H H H H 1 C 1.1111105 * 2.1764568 * 2.2075903 * 2.2034304 * 2 C 2.1912187 * 1.1453842 * 1.1373468 * 1.1086536 * 3 H 1.7969555 * 3.1027307 3.0892798 2.5631894 * 4 H 1.7951526 * 2.4222463 * 2.7706233 * 2.5678212 * 5 H 0.0000000 2.6353736 * 2.3975183 * 3.1268961 6 H 2.6353736 * 0.0000000 0.8480197 * 1.6616287 * 7 H 2.3975183 * 0.8480197 * 0.0000000 2.0165738 * 8 H 3.1268961 1.6616287 * 2.0165738 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.05784950E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9107 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 304.45%, TOTAL = 95.60% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.053419854 -78.053419854 0.108820773 0.046587770 0.000000000 1.000000000 2 1 0 -78.068878895 -0.015459041 0.105241907 0.019853495 0.000000000 1.000000000 3 2 0 -78.073060802 -0.004181907 0.005694757 0.001713991 0.000000000 1.000000000 4 3 0 -78.073113129 -0.000052327 0.002391548 0.000730692 0.000000000 1.000000000 5 4 0 -78.073118884 -0.000005755 0.000137283 0.000071854 0.000000000 1.000000000 6 5 0 -78.073118951 -0.000000067 0.000068455 0.000026167 0.000000000 1.000000000 7 6 0 -78.073118960 -0.000000009 0.000007986 0.000003730 0.000000000 1.000000000 8 7 0 -78.073118960 0.000000000 0.000002482 0.000000972 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.0731189597 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% NSERCH= 1 ENERGY= -78.0731190 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0164997 0.0109888 0.0075395 2 C 6.0 0.0085469 0.0098119 0.0342996 3 H 1.0 -0.0114294 0.0175037 0.0057719 4 H 1.0 0.0013248 -0.0043333 -0.0188547 5 H 1.0 -0.0056040 -0.0167338 0.0109053 6 H 1.0 0.0355386 -0.0142119 0.1598210 7 H 1.0 -0.0287037 -0.0199277 -0.1587300 8 H 1.0 -0.0161729 0.0169024 -0.0407525 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5304355 -0.0014755 2 STRETCH 3 1 1.1107780 0.0214947 3 BEND 3 1 2 110.7672459 0.0057042 4 STRETCH 4 1 1.1118179 0.0179695 5 BEND 4 1 2 111.3351946 -0.0148319 6 TORSION 4 1 2 3 119.9610671 0.0035517 7 STRETCH 5 1 1.1111105 0.0206417 8 BEND 5 1 2 111.1054713 -0.0035727 9 TORSION 5 1 2 3 -119.9758396 -0.0022967 10 STRETCH 6 2 1.1453842 -0.0679515 11 BEND 6 2 1 107.9905810 0.1471263 12 TORSION 6 2 1 3 -163.7023868 -0.2744239 13 STRETCH 7 2 1.1373468 -0.0164856 14 BEND 7 2 1 110.8253583 -0.0751934 15 TORSION 7 2 1 3 149.9999760 0.3171229 16 STRETCH 8 2 1.1086536 0.0290313 17 BEND 8 2 1 112.2287721 -0.0645395 18 TORSION 8 2 1 3 -60.3405002 -0.0395652 MAXIMUM GRADIENT = 0.2744239 RMS GRADIENT = 0.0801276 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.1743684396 PREDICTED ENERGY CHANGE WAS -0.3082846842 RATIO= 0.566 MIN SEARCH, CORRECT HESSIAN, TRYING PURE NR STEP NR STEP HAS LENGTH = 0.929749 TRIM/QA LAMBDA FOR NON-TS MODES = -0.49009496 TRIM/QA STEP HAS LENGTH = 0.300000 RADIUS OF STEP TAKEN= 0.30000 CURRENT TRUST RADIUS= 0.30000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01216261 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00003803 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% NSERCH= 2 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7674559802 -0.0074058312 -0.0086133133 C 6.0 0.7603056732 0.0753001676 0.0873114151 H 1.0 -1.2242022022 0.9324575144 0.3248720138 H 1.0 -1.1138008491 -0.1897050201 -1.0363140384 H 1.0 -1.1637165584 -0.8152661270 0.6197850798 H 1.0 0.9899966359 -0.7646703613 -0.6879096885 H 1.0 1.3452459316 -0.8638043742 0.2850353018 H 1.0 1.2516145254 0.8925821880 -0.4425134444 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.8969554 1.5330028 2 STRETCH 3 1 2.0728260 1.0968923 3 BEND 3 1 2 1.9280747 110.4705446 4 STRETCH 4 1 2.0781460 1.0997075 5 BEND 4 1 2 1.9619825 112.4133189 6 TORSION 4 1 2 3 2.0881701 119.6433364 7 STRETCH 5 1 2.0740080 1.0975178 8 BEND 5 1 2 1.9430352 111.3277181 9 TORSION 5 1 2 3 -2.0906107 -119.7831689 10 STRETCH 6 2 2.2031939 1.1658800 11 BEND 6 2 1 1.6869190 96.6533377 12 TORSION 6 2 1 3 -2.7525092 -157.7071603 13 STRETCH 7 2 2.1238766 1.1239071 14 BEND 7 2 1 2.0767044 118.9863997 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.0614900 1.0908935 17 BEND 8 2 1 2.0475097 117.3136636 18 TORSION 8 2 1 3 -0.9748581 -55.8552572 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5330028 H 1 1.0968923 2 110.4705446 H 1 1.0997075 2 112.4133189 3 119.6433364 0 H 1 1.0975178 2 111.3277181 3 -119.7831689 0 H 2 1.1658800 1 96.6533377 3 -157.7071603 0 H 2 1.1239071 1 118.9863997 3 149.9999760 0 H 2 1.0908935 1 117.3136636 3 -55.8552572 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5330028 * 1.0968923 * 1.0997075 * 2 C 1.5330028 * 0.0000000 2.1747242 * 2.2011445 * 3 H 1.0968923 * 2.1747242 * 0.0000000 1.7675590 * 4 H 1.0997075 * 2.2011445 * 1.7675590 * 0.0000000 5 H 1.0975178 * 2.1859776 * 1.7734628 * 1.7710117 * 6 H 2.0306484 * 1.1658800 * 2.9679364 * 2.2086047 * 7 H 2.2985120 * 1.1239071 * 3.1353162 2.8718087 * 8 H 2.2527524 * 1.0908935 * 2.5923231 * 2.6681707 * H H H H 1 C 1.0975178 * 2.0306484 * 2.2985120 * 2.2527524 * 2 C 2.1859776 * 1.1658800 * 1.1239071 * 1.0908935 * 3 H 1.7734628 * 2.9679364 * 3.1353162 2.5923231 * 4 H 1.7710117 * 2.2086047 * 2.8718087 * 2.6681707 * 5 H 0.0000000 2.5201401 * 2.5316607 * 3.1430953 6 H 2.5201401 * 0.0000000 1.0405054 * 1.6956265 * 7 H 2.5316607 * 1.0405054 * 0.0000000 1.9034148 * 8 H 3.1430953 1.6956265 * 1.9034148 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 1257.79%, TOTAL = 95.60% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.06412857E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9106 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.132296711 -78.132296711 0.084973261 0.027643536 0.000000000 1.000000000 2 1 0 -78.141691846 -0.009395136 0.057934245 0.009924051 0.000000000 1.000000000 3 2 0 -78.143380210 -0.001688364 0.002531757 0.000780575 0.000000000 1.000000000 4 3 0 -78.143390233 -0.000010023 0.001243241 0.000256691 0.000000000 1.000000000 5 4 0 -78.143391532 -0.000001299 0.000074115 0.000031287 0.000000000 1.000000000 6 5 0 -78.143391546 -0.000000014 0.000037832 0.000011698 0.000000000 1.000000000 7 6 0 -78.143391547 -0.000000001 0.000004381 0.000001106 0.000000000 1.000000000 8 7 0 -78.143391547 0.000000000 0.000001022 0.000000305 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1433915472 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 252.72%, TOTAL = 95.59% NSERCH= 2 ENERGY= -78.1433915 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0159979 -0.0077302 -0.0192324 2 C 6.0 -0.0236381 0.0955238 0.0947465 3 H 1.0 -0.0025900 0.0083372 0.0006169 4 H 1.0 -0.0035219 -0.0036373 -0.0097419 5 H 1.0 -0.0032379 -0.0073494 0.0046222 6 H 1.0 0.0352253 -0.0438743 0.0756164 7 H 1.0 -0.0148563 -0.0426400 -0.1198586 8 H 1.0 -0.0033790 0.0013702 -0.0267691 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5330028 -0.0045801 2 STRETCH 3 1 1.0968923 0.0084097 3 BEND 3 1 2 110.4705446 -0.0018771 4 STRETCH 4 1 1.0997075 0.0108162 5 BEND 4 1 2 112.4133189 0.0004309 6 TORSION 4 1 2 3 119.6433364 0.0035970 7 STRETCH 5 1 1.0975178 0.0092253 8 BEND 5 1 2 111.3277181 -0.0000471 9 TORSION 5 1 2 3 -119.7831689 -0.0016796 10 STRETCH 6 2 1.1658800 -0.0117296 11 BEND 6 2 1 96.6533377 0.0861266 12 TORSION 6 2 1 3 -157.7071603 -0.1859185 13 STRETCH 7 2 1.1239071 0.0068106 14 BEND 7 2 1 118.9863997 -0.0677571 15 TORSION 7 2 1 3 149.9999760 0.2301069 16 STRETCH 8 2 1.0908935 0.0125060 17 BEND 8 2 1 117.3136636 -0.0248421 18 TORSION 8 2 1 3 -55.8552572 -0.0379051 MAXIMUM GRADIENT = 0.1859185 RMS GRADIENT = 0.0523249 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0702725875 PREDICTED ENERGY CHANGE WAS -0.0632604380 RATIO= 1.111 NR STEP HAS LENGTH = 0.965280 RADIUS OF STEP TAKEN= 0.42426 CURRENT TRUST RADIUS= 0.42426 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.02233908 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00011186 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000003 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.57% NSERCH= 3 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7726884766 -0.0055741226 -0.0123757164 C 6.0 0.7654192227 0.0472061126 0.0903726172 H 1.0 -1.2315198179 0.9464650233 0.2603504507 H 1.0 -1.0788857166 -0.2217304549 -1.0328207554 H 1.0 -1.1808643736 -0.7617917662 0.6577304690 H 1.0 0.7720372534 -0.6790953019 -0.7714187488 H 1.0 1.5315005168 -0.6737114355 0.3090681626 H 1.0 1.2742859008 0.8941590237 -0.3516052747 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9147874 1.5424391 2 STRETCH 3 1 2.0625599 1.0914597 3 BEND 3 1 2 1.9527240 111.8828460 4 STRETCH 4 1 2.0543230 1.0871009 5 BEND 4 1 2 1.9285882 110.4999631 6 TORSION 4 1 2 3 2.0752596 118.9036164 7 STRETCH 5 1 2.0592943 1.0897316 8 BEND 5 1 2 1.9350979 110.8729427 9 TORSION 5 1 2 3 -2.0857085 -119.5022916 10 STRETCH 6 2 2.1298160 1.1270501 11 BEND 6 2 1 1.5036138 86.1507226 12 TORSION 6 2 1 3 -2.5739676 -147.4774795 13 STRETCH 7 2 2.0304053 1.0744442 14 BEND 7 2 1 2.3484359 134.5554647 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.0454651 1.0824135 17 BEND 8 2 1 2.0582490 117.9289801 18 TORSION 8 2 1 3 -0.8231779 -47.1646191 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5424391 H 1 1.0914597 2 111.8828460 H 1 1.0871009 2 110.4999631 3 118.9036164 0 H 1 1.0897316 2 110.8729427 3 -119.5022916 0 H 2 1.1270501 1 86.1507226 3 -147.4774795 0 H 2 1.0744442 1 134.5554647 3 149.9999760 0 H 2 1.0824135 1 117.9289801 3 -47.1646191 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5424391 * 1.0914597 * 1.0871009 * 2 C 1.5424391 * 0.0000000 2.1966621 * 2.1760862 * 3 H 1.0914597 * 2.1966621 * 0.0000000 1.7493626 * 4 H 1.0871009 * 2.1760862 * 1.7493626 * 0.0000000 5 H 1.0897316 * 2.1827488 * 1.7545991 * 1.7776471 * 6 H 1.8482301 * 1.1270501 * 2.7787110 * 1.9244296 * 7 H 2.4205414 * 1.0744442 * 3.2033774 2.9696917 * 8 H 2.2615704 * 1.0824135 * 2.5799783 * 2.6919659 * H H H H 1 C 1.0897316 * 1.8482301 * 2.4205414 * 2.2615704 * 2 C 2.1827488 * 1.1270501 * 1.0744442 * 1.0824135 * 3 H 1.7545991 * 2.7787110 * 3.2033774 2.5799783 * 4 H 1.7776471 * 1.9244296 * 2.9696917 * 2.6919659 * 5 H 0.0000000 2.4213903 * 2.7361007 * 3.1286889 6 H 2.4213903 * 0.0000000 1.3207064 * 1.7040030 * 7 H 2.7361007 * 1.3207064 * 0.0000000 1.7207169 * 8 H 3.1286889 1.7040030 * 1.7207169 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.57% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08058001E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9099 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.175155372 -78.175155372 0.101108596 0.028652886 0.000000000 1.000000000 2 1 0 -78.187669244 -0.012513873 0.049712727 0.010341294 0.000000000 1.000000000 3 2 0 -78.189105743 -0.001436499 0.002742887 0.000985964 0.000000000 1.000000000 4 3 0 -78.189119332 -0.000013589 0.001225283 0.000332806 0.000000000 1.000000000 5 4 0 -78.189120796 -0.000001464 0.000247909 0.000057313 0.000000000 1.000000000 6 5 0 -78.189120843 -0.000000047 0.000025353 0.000009383 0.000000000 1.000000000 7 6 0 -78.189120845 -0.000000002 0.000005621 0.000002523 0.000000000 1.000000000 8 7 0 -78.189120845 0.000000000 0.000001055 0.000000362 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.1891208454 AFTER 8 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 270.76%, TOTAL = 95.62% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.60% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% NSERCH= 3 ENERGY= -78.1891208 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0183035 -0.0195842 -0.0554478 2 C 6.0 -0.0193548 0.0708773 0.1398011 3 H 1.0 -0.0012253 0.0026846 -0.0023683 4 H 1.0 0.0007584 -0.0000004 -0.0034386 5 H 1.0 0.0022638 0.0004417 0.0046130 6 H 1.0 -0.0117362 -0.0375317 0.0304602 7 H 1.0 0.0000339 -0.0053836 -0.1016253 8 H 1.0 0.0109568 -0.0115038 -0.0119943 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5424391 -0.0157076 2 STRETCH 3 1 1.0914597 0.0022650 3 BEND 3 1 2 111.8828460 0.0009861 4 STRETCH 4 1 1.0871009 0.0030142 5 BEND 4 1 2 110.4999631 -0.0034714 6 TORSION 4 1 2 3 118.9036164 -0.0013025 7 STRETCH 5 1 1.0897316 0.0016822 8 BEND 5 1 2 110.8729427 -0.0070068 9 TORSION 5 1 2 3 -119.5022916 0.0067188 10 STRETCH 6 2 1.1270501 0.0008263 11 BEND 6 2 1 86.1507226 -0.0232739 12 TORSION 6 2 1 3 -147.4774795 -0.1031034 13 STRETCH 7 2 1.0744442 -0.0170487 14 BEND 7 2 1 134.5554647 0.0143647 15 TORSION 7 2 1 3 149.9999760 0.1447964 16 STRETCH 8 2 1.0824135 0.0010473 17 BEND 8 2 1 117.9289801 0.0213982 18 TORSION 8 2 1 3 -47.1646191 -0.0305479 MAXIMUM GRADIENT = 0.1031034 RMS GRADIENT = 0.0273197 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0457292982 PREDICTED ENERGY CHANGE WAS -0.0577862151 RATIO= 0.791 GDIIS STEP HAS LENGTH = 0.342038 RADIUS OF STEP TAKEN= 0.34204 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00791702 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00004036 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% NSERCH= 4 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7875164902 -0.0011376557 -0.0093860817 C 6.0 0.7848281355 0.0247167143 0.0803778698 H 1.0 -1.2210581129 0.9686966703 0.1898049984 H 1.0 -1.1184061598 -0.2839038259 -0.9907089774 H 1.0 -1.2369040153 -0.7001252240 0.6797038367 H 1.0 0.8164257855 -0.6028674803 -0.8149990520 H 1.0 1.5874377109 -0.6222826607 0.3297331068 H 1.0 1.2045145720 0.9597307769 -0.2388209291 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9765398 1.5751170 2 STRETCH 3 1 2.0424907 1.0808395 3 BEND 3 1 2 1.9553857 112.0353476 4 STRETCH 4 1 2.0286536 1.0735173 5 BEND 4 1 2 1.9434680 111.3525146 6 TORSION 4 1 2 3 2.0759302 118.9420379 7 STRETCH 5 1 2.0400096 1.0795266 8 BEND 5 1 2 1.9712108 112.9420591 9 TORSION 5 1 2 3 -2.1159144 -121.2329623 10 STRETCH 6 2 2.0671221 1.0938739 11 BEND 6 2 1 1.5435634 88.4396684 12 TORSION 6 2 1 3 -2.4067042 -137.8939935 13 STRETCH 7 2 2.0043290 1.0606453 14 BEND 7 2 1 2.4322212 139.3560093 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.0285098 1.0734411 17 BEND 8 2 1 1.9688621 112.8074914 18 TORSION 8 2 1 3 -0.5786031 -33.1515182 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5751170 H 1 1.0808395 2 112.0353476 H 1 1.0735173 2 111.3525146 3 118.9420379 0 H 1 1.0795266 2 112.9420591 3 -121.2329623 0 H 2 1.0938739 1 88.4396684 3 -137.8939935 0 H 2 1.0606453 1 139.3560093 3 149.9999760 0 H 2 1.0734411 1 112.8074914 3 -33.1515182 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5751170 * 1.0808395 * 1.0735173 * 2 C 1.5751170 * 0.0000000 2.2196063 * 2.2056234 * 3 H 1.0808395 * 2.2196063 * 0.0000000 1.7242850 * 4 H 1.0735173 * 2.2056234 * 1.7242850 * 0.0000000 5 H 1.0795266 * 2.2297956 * 1.7393155 * 1.7255611 * 6 H 1.8930721 * 1.0938739 * 2.7623877 * 1.9688033 * 7 H 2.4781506 * 1.0606453 * 3.2308581 3.0297951 8 H 2.2235324 * 1.0734411 * 2.4631694 * 2.7400590 * H H H H 1 C 1.0795266 * 1.8930721 * 2.4781506 * 2.2235324 * 2 C 2.2297956 * 1.0938739 * 1.0606453 * 1.0734411 * 3 H 1.7393155 * 2.7623877 * 3.2308581 2.4631694 * 4 H 1.7255611 * 1.9688033 * 3.0297951 2.7400590 * 5 H 0.0000000 2.5416056 * 2.8470064 * 3.0918173 6 H 2.5416056 * 0.0000000 1.3803072 * 1.7100607 * 7 H 2.8470064 * 1.3803072 * 0.0000000 1.7241376 * 8 H 3.0918173 1.7100607 * 1.7241376 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08570508E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9080 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 246.67%, TOTAL = 95.61% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.205794112 -78.205794112 0.041711481 0.017538195 0.000000000 1.000000000 2 1 0 -78.209794458 -0.004000345 0.018526328 0.005189754 0.000000000 1.000000000 3 2 0 -78.210211084 -0.000416626 0.000755053 0.000527834 0.000000000 1.000000000 4 3 0 -78.210212788 -0.000001705 0.000332986 0.000146595 0.000000000 1.000000000 5 4 0 -78.210212956 -0.000000167 0.000030618 0.000009195 0.000000000 1.000000000 6 5 0 -78.210212957 -0.000000002 0.000005574 0.000002459 0.000000000 1.000000000 7 6 0 -78.210212957 0.000000000 0.000000804 0.000000331 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2102129573 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% NSERCH= 4 ENERGY= -78.2102130 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0052104 -0.0044544 -0.0597933 2 C 6.0 0.0194979 0.0354718 0.1259667 3 H 1.0 -0.0014433 -0.0062833 -0.0053183 4 H 1.0 -0.0033980 0.0022223 0.0115790 5 H 1.0 0.0030518 0.0046543 -0.0065964 6 H 1.0 -0.0122749 -0.0282326 0.0380178 7 H 1.0 -0.0009685 0.0077762 -0.0974278 8 H 1.0 0.0007455 -0.0111544 -0.0064276 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5751170 0.0104777 2 STRETCH 3 1 1.0808395 -0.0060392 3 BEND 3 1 2 112.0353476 0.0090623 4 STRETCH 4 1 1.0735173 -0.0101225 5 BEND 4 1 2 111.3525146 0.0138997 6 TORSION 4 1 2 3 118.9420379 0.0020230 7 STRETCH 5 1 1.0795266 -0.0084947 8 BEND 5 1 2 112.9420591 0.0012502 9 TORSION 5 1 2 3 -121.2329623 -0.0026254 10 STRETCH 6 2 1.0938739 -0.0152758 11 BEND 6 2 1 88.4396684 -0.0226765 12 TORSION 6 2 1 3 -137.8939935 -0.0933162 13 STRETCH 7 2 1.0606453 -0.0283815 14 BEND 7 2 1 139.3560093 0.0465993 15 TORSION 7 2 1 3 149.9999760 0.1182755 16 STRETCH 8 2 1.0734411 -0.0075132 17 BEND 8 2 1 112.8074914 0.0068374 18 TORSION 8 2 1 3 -33.1515182 -0.0185564 MAXIMUM GRADIENT = 0.0933162 RMS GRADIENT = 0.0273747 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0210921119 PREDICTED ENERGY CHANGE WAS -0.0138058810 RATIO= 1.528 NR STEP HAS LENGTH = 0.841342 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01844160 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00021399 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000010 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% NSERCH= 5 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7964337274 -0.0005259578 -0.0008300280 C 6.0 0.7921638456 0.0068763943 0.0539362997 H 1.0 -1.1692863597 1.0077269542 0.0848597541 H 1.0 -1.0822370668 -0.3944930021 -0.9591105949 H 1.0 -1.2633016315 -0.6017960252 0.7673814788 H 1.0 0.8726716148 -0.4879729331 -0.8799727225 H 1.0 1.5745628152 -0.6277136030 0.3710259551 H 1.0 1.1184313813 1.0286351253 -0.0165111006 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 3.0038303 1.5895586 2 STRETCH 3 1 2.0378712 1.0783950 3 BEND 3 1 2 1.9160624 109.7822874 4 STRETCH 4 1 2.0310778 1.0748001 5 BEND 4 1 2 1.8735794 107.3481950 6 TORSION 4 1 2 3 2.0605761 118.0623158 7 STRETCH 5 1 2.0437371 1.0814991 8 BEND 5 1 2 1.9927469 114.1759852 9 TORSION 5 1 2 3 -2.1262806 -121.8269034 10 STRETCH 6 2 2.0030593 1.0599733 11 BEND 6 2 1 1.6141864 92.4860709 12 TORSION 6 2 1 3 -2.1544608 -123.4415087 13 STRETCH 7 2 1.9957856 1.0561243 14 BEND 7 2 1 2.4157183 138.4104604 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.0312615 1.0748973 17 BEND 8 2 1 1.8812795 107.7893764 18 TORSION 8 2 1 3 -0.1770632 -10.1449742 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5895586 H 1 1.0783950 2 109.7822874 H 1 1.0748001 2 107.3481950 3 118.0623158 0 H 1 1.0814991 2 114.1759852 3 -121.8269034 0 H 2 1.0599733 1 92.4860709 3 -123.4415087 0 H 2 1.0561243 1 138.4104604 3 149.9999760 0 H 2 1.0748973 1 107.7893764 3 -10.1449742 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5895586 * 1.0783950 * 1.0748001 * 2 C 1.5895586 * 0.0000000 2.2022591 * 2.1681190 * 3 H 1.0783950 * 2.2022591 * 0.0000000 1.7503350 * 4 H 1.0748001 * 2.1681190 * 1.7503350 * 0.0000000 5 H 1.0814991 * 2.2592973 * 1.7507824 * 1.7482945 * 6 H 1.9484376 * 1.0599733 * 2.7088027 * 1.9587418 * 7 H 2.4805777 * 1.0561243 * 3.2070649 2.9803088 * 8 H 2.1739657 * 1.0748973 * 2.2900580 * 2.7850905 * H H H H 1 C 1.0814991 * 1.9484376 * 2.4805777 * 2.1739657 * 2 C 2.2592973 * 1.0599733 * 1.0561243 * 1.0748973 * 3 H 1.7507824 * 2.7088027 * 3.2070649 2.2900580 * 4 H 1.7482945 * 1.9587418 * 2.9803088 * 2.7850905 * 5 H 0.0000000 2.6998358 * 2.8655268 * 2.9908938 * 6 H 2.6998358 * 0.0000000 1.4412413 * 1.7624029 * 7 H 2.8655268 * 1.4412413 * 0.0000000 1.7611735 * 8 H 2.9908938 * 1.7624029 * 1.7611735 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.0 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09085745E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9069 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.227407085 -78.227407085 0.081176957 0.032934796 0.000000000 1.000000000 2 1 0 -78.236784169 -0.009377084 0.036079125 0.010169698 0.000000000 1.000000000 3 2 0 -78.237791124 -0.001006955 0.001138070 0.000457645 0.000000000 1.000000000 4 3 0 -78.237793389 -0.000002265 0.000481071 0.000112173 0.000000000 1.000000000 5 4 0 -78.237793588 -0.000000199 0.000019676 0.000008732 0.000000000 1.000000000 6 5 0 -78.237793589 -0.000000001 0.000006133 0.000002122 0.000000000 1.000000000 7 6 0 -78.237793589 0.000000000 0.000000670 0.000000423 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2377935895 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.5 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.37% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 240.66%, TOTAL = 95.46% NSERCH= 5 ENERGY= -78.2377936 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0255617 0.0138508 -0.0481295 2 C 6.0 0.0381790 -0.0001562 0.0775656 3 H 1.0 0.0011521 -0.0061040 -0.0013766 4 H 1.0 0.0064261 0.0019425 0.0060340 5 H 1.0 0.0040702 0.0023095 -0.0042428 6 H 1.0 -0.0168272 -0.0255977 0.0529311 7 H 1.0 0.0035342 0.0156755 -0.0841497 8 H 1.0 -0.0109728 -0.0019205 0.0013679 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5895586 0.0154930 2 STRETCH 3 1 1.0783950 -0.0062147 3 BEND 3 1 2 109.7822874 0.0022259 4 STRETCH 4 1 1.0748001 -0.0078007 5 BEND 4 1 2 107.3481950 -0.0091779 6 TORSION 4 1 2 3 118.0623158 0.0008844 7 STRETCH 5 1 1.0814991 -0.0060548 8 BEND 5 1 2 114.1759852 -0.0032543 9 TORSION 5 1 2 3 -121.8269034 -0.0015663 10 STRETCH 6 2 1.0599733 -0.0359637 11 BEND 6 2 1 92.4860709 -0.0271722 12 TORSION 6 2 1 3 -123.4415087 -0.0951915 13 STRETCH 7 2 1.0561243 -0.0320657 14 BEND 7 2 1 138.4104604 0.0742293 15 TORSION 7 2 1 3 149.9999760 0.0929980 16 STRETCH 8 2 1.0748973 -0.0052458 17 BEND 8 2 1 107.7893764 -0.0198933 18 TORSION 8 2 1 3 -10.1449742 0.0030761 MAXIMUM GRADIENT = 0.0951915 RMS GRADIENT = 0.0320964 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0275806322 PREDICTED ENERGY CHANGE WAS -0.0237604301 RATIO= 1.161 NR STEP HAS LENGTH = 1.669167 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01750701 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00014892 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% NSERCH= 6 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.8016463062 -0.0034666748 0.0081864605 C 6.0 0.7992646768 0.0020910938 0.0227662297 H 1.0 -1.1517954008 1.0149015198 -0.0268290678 H 1.0 -1.1071892468 -0.5027261699 -0.8922932119 H 1.0 -1.2884921329 -0.5029103192 0.8354278928 H 1.0 0.9645439282 -0.3538559930 -0.9381696826 H 1.0 1.5066651338 -0.6544421323 0.4376287823 H 1.0 1.1046253727 1.0154119806 0.2156869657 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 3.0254270 1.6009870 2 STRETCH 3 1 2.0360905 1.0774527 3 BEND 3 1 2 1.8986144 108.7825915 4 STRETCH 4 1 2.0295695 1.0740019 5 BEND 4 1 2 1.8689185 107.0811433 6 TORSION 4 1 2 3 2.0462373 117.2407626 7 STRETCH 5 1 2.0447423 1.0820311 8 BEND 5 1 2 2.0314745 116.3949139 9 TORSION 5 1 2 3 -2.1413515 -122.6904021 10 STRETCH 6 2 1.9615079 1.0379853 11 BEND 6 2 1 1.7209621 98.6038672 12 TORSION 6 2 1 3 -1.8943376 -108.5375470 13 STRETCH 7 2 1.9851681 1.0505057 14 BEND 7 2 1 2.3114700 132.4374776 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.0329122 1.0757708 17 BEND 8 2 1 1.8637095 106.7826881 18 TORSION 8 2 1 3 0.2168720 12.4258478 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.6009870 H 1 1.0774527 2 108.7825915 H 1 1.0740019 2 107.0811433 3 117.2407626 0 H 1 1.0820311 2 116.3949139 3 -122.6904021 0 H 2 1.0379853 1 98.6038672 3 -108.5375470 0 H 2 1.0505057 1 132.4374776 3 149.9999760 0 H 2 1.0757708 1 106.7826881 3 12.4258478 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.6009870 * 1.0774527 * 1.0740019 * 2 C 1.6009870 * 0.0000000 2.1988361 * 2.1741069 * 3 H 1.0774527 * 2.1988361 * 0.0000000 1.7476303 * 4 H 1.0740019 * 2.1741069 * 1.7476303 * 0.0000000 5 H 1.0820311 * 2.2965570 * 1.7509785 * 1.7372078 * 6 H 2.0341560 * 1.0379853 * 2.6800991 * 2.0775816 * 7 H 2.4364916 * 1.0505057 * 3.1733014 2.9366554 * 8 H 2.1714147 * 1.0757708 * 2.2694160 * 2.9024968 * H H H H 1 C 1.0820311 * 2.0341560 * 2.4364916 * 2.1714147 * 2 C 2.2965570 * 1.0379853 * 1.0505057 * 1.0757708 * 3 H 1.7509785 * 2.6800991 * 3.1733014 2.2694160 * 4 H 1.7372078 * 2.0775816 * 2.9366554 * 2.9024968 * 5 H 0.0000000 2.8712431 * 2.8273857 * 2.9011020 * 6 H 2.8712431 * 0.0000000 1.5089960 * 1.7960798 * 7 H 2.8273857 * 1.5089960 * 0.0000000 1.7318507 * 8 H 2.9011020 * 1.7960798 * 1.7318507 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.09072359E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9064 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.254440140 -78.254440140 0.082428356 0.031379462 0.000000000 1.000000000 2 1 0 -78.263630777 -0.009190637 0.035330967 0.009478681 0.000000000 1.000000000 3 2 0 -78.264610672 -0.000979896 0.001214263 0.000434288 0.000000000 1.000000000 4 3 0 -78.264612685 -0.000002013 0.000459842 0.000146256 0.000000000 1.000000000 5 4 0 -78.264612844 -0.000000159 0.000031985 0.000015364 0.000000000 1.000000000 6 5 0 -78.264612846 -0.000000002 0.000006923 0.000003064 0.000000000 1.000000000 7 6 0 -78.264612846 0.000000000 0.000001283 0.000000623 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2646128465 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 317.35%, TOTAL = 95.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% NSERCH= 6 ENERGY= -78.2646128 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0366295 0.0194321 -0.0270553 2 C 6.0 0.0543894 -0.0190278 0.0164376 3 H 1.0 0.0009752 -0.0066890 0.0002935 4 H 1.0 0.0066795 0.0035335 0.0077081 5 H 1.0 -0.0018936 0.0008715 -0.0068533 6 H 1.0 -0.0183019 -0.0223303 0.0625964 7 H 1.0 0.0069405 0.0281670 -0.0634795 8 H 1.0 -0.0121596 -0.0039569 0.0103526 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.6009870 0.0310433 2 STRETCH 3 1 1.0774527 -0.0066487 3 BEND 3 1 2 108.7825915 0.0025508 4 STRETCH 4 1 1.0740019 -0.0100056 5 BEND 4 1 2 107.0811433 -0.0081166 6 TORSION 4 1 2 3 117.2407626 0.0012445 7 STRETCH 5 1 1.0820311 -0.0047897 8 BEND 5 1 2 116.3949139 0.0093186 9 TORSION 5 1 2 3 -122.6904021 -0.0050499 10 STRETCH 6 2 1.0379853 -0.0532065 11 BEND 6 2 1 98.6038672 -0.0195381 12 TORSION 6 2 1 3 -108.5375470 -0.0827790 13 STRETCH 7 2 1.0505057 -0.0379989 14 BEND 7 2 1 132.4374776 0.0863477 15 TORSION 7 2 1 3 149.9999760 0.0574069 16 STRETCH 8 2 1.0757708 -0.0053222 17 BEND 8 2 1 106.7826881 -0.0223839 18 TORSION 8 2 1 3 12.4258478 0.0214209 MAXIMUM GRADIENT = 0.0863477 RMS GRADIENT = 0.0343756 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0268192570 PREDICTED ENERGY CHANGE WAS -0.0270146007 RATIO= 0.993 NR STEP HAS LENGTH = 1.258142 RADIUS OF STEP TAKEN= 0.50000 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.01803131 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00015786 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000005 THE ROOT MEAN SQUARE ERROR IN ITERATION 4 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% NSERCH= 7 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7959831644 -0.0069791023 0.0158117389 C 6.0 0.7962521019 0.0041768465 -0.0095510184 H 1.0 -1.1356778954 1.0053501350 -0.1306728841 H 1.0 -1.1205564257 -0.5968722024 -0.8240482930 H 1.0 -1.2474556786 -0.4145946185 0.9089941055 H 1.0 1.0482470236 -0.2109118977 -0.9950513098 H 1.0 1.3624771109 -0.6955081921 0.5414063287 H 1.0 1.0897636717 0.9459028341 0.4248267939 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 3.0093441 1.5924763 2 STRETCH 3 1 2.0367537 1.0778037 3 BEND 3 1 2 1.8821851 107.8412652 4 STRETCH 4 1 2.0341447 1.0764230 5 BEND 4 1 2 1.8680510 107.0314398 6 TORSION 4 1 2 3 2.0299617 116.3082377 7 STRETCH 5 1 2.0420872 1.0806260 8 BEND 5 1 2 2.0192040 115.6918665 9 TORSION 5 1 2 3 -2.1475643 -123.0463710 10 STRETCH 6 2 1.9647477 1.0396997 11 BEND 6 2 1 1.8296610 104.8318534 12 TORSION 6 2 1 3 -1.6397978 -93.9534906 13 STRETCH 7 2 1.9942869 1.0553312 14 BEND 7 2 1 2.1217466 121.5671246 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.0367715 1.0778130 17 BEND 8 2 1 1.8462488 105.7822635 18 TORSION 8 2 1 3 0.5856182 33.5534537 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5924763 H 1 1.0778037 2 107.8412652 H 1 1.0764230 2 107.0314398 3 116.3082377 0 H 1 1.0806260 2 115.6918665 3 -123.0463710 0 H 2 1.0396997 1 104.8318534 3 -93.9534906 0 H 2 1.0553312 1 121.5671246 3 149.9999760 0 H 2 1.0778130 1 105.7822635 3 33.5534537 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5924763 * 1.0778037 * 1.0764230 * 2 C 1.5924763 * 0.0000000 2.1793054 * 2.1676763 * 3 H 1.0778037 * 2.1793054 * 0.0000000 1.7458850 * 4 H 1.0764230 * 2.1676763 * 1.7458850 * 0.0000000 5 H 1.0806260 * 2.2794377 * 1.7634185 * 1.7472162 * 6 H 2.1129642 * 1.0396997 * 2.6449899 * 2.2095058 * 7 H 2.3257843 * 1.0553312 * 3.0960278 2.8354278 * 8 H 2.1520498 * 1.0778130 * 2.2944943 * 2.9707505 * H H H H 1 C 1.0806260 * 2.1129642 * 2.3257843 * 2.1520498 * 2 C 2.2794377 * 1.0396997 * 1.0553312 * 1.0778130 * 3 H 1.7634185 * 2.6449899 * 3.0960278 2.2944943 * 4 H 1.7472162 * 2.2095058 * 2.8354278 * 2.9707505 * 5 H 0.0000000 2.9895027 * 2.6506192 * 2.7473561 * 6 H 2.9895027 * 0.0000000 1.6414250 * 1.8319383 * 7 H 2.6506192 * 1.6414250 * 0.0000000 1.6679909 * 8 H 2.7473561 * 1.8319383 * 1.6679909 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08736840E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9068 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 306.72%, TOTAL = 95.50% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.277571218 -78.277571218 0.071756943 0.028319373 0.000000000 1.000000000 2 1 0 -78.286124443 -0.008553224 0.030102373 0.009107186 0.000000000 1.000000000 3 2 0 -78.287033218 -0.000908776 0.001003729 0.000486582 0.000000000 1.000000000 4 3 0 -78.287035544 -0.000002326 0.000379394 0.000146884 0.000000000 1.000000000 5 4 0 -78.287035718 -0.000000174 0.000022899 0.000013065 0.000000000 1.000000000 6 5 0 -78.287035720 -0.000000002 0.000008460 0.000003230 0.000000000 1.000000000 7 6 0 -78.287035720 0.000000000 0.000000894 0.000000340 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.2870357205 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.39% NSERCH= 7 ENERGY= -78.2870357 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0399444 0.0151249 -0.0004771 2 C 6.0 0.0575978 -0.0172981 -0.0368496 3 H 1.0 0.0041819 -0.0055749 -0.0003402 4 H 1.0 0.0085227 0.0046284 0.0045815 5 H 1.0 -0.0027698 -0.0003182 -0.0069305 6 H 1.0 -0.0223143 -0.0173965 0.0461435 7 H 1.0 0.0068376 0.0333005 -0.0261698 8 H 1.0 -0.0121117 -0.0124661 0.0200422 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5924763 0.0298574 2 STRETCH 3 1 1.0778037 -0.0065080 3 BEND 3 1 2 107.8412652 -0.0046083 4 STRETCH 4 1 1.0764230 -0.0086809 5 BEND 4 1 2 107.0314398 -0.0126334 6 TORSION 4 1 2 3 116.3082377 -0.0020571 7 STRETCH 5 1 1.0806260 -0.0044511 8 BEND 5 1 2 115.6918665 0.0104035 9 TORSION 5 1 2 3 -123.0463710 -0.0058301 10 STRETCH 6 2 1.0396997 -0.0455475 11 BEND 6 2 1 104.8318534 -0.0233902 12 TORSION 6 2 1 3 -93.9534906 -0.0507321 13 STRETCH 7 2 1.0553312 -0.0320721 14 BEND 7 2 1 121.5671246 0.0568221 15 TORSION 7 2 1 3 149.9999760 -0.0005345 16 STRETCH 8 2 1.0778130 -0.0061130 17 BEND 8 2 1 105.7822635 -0.0229726 18 TORSION 8 2 1 3 33.5534537 0.0455124 MAXIMUM GRADIENT = 0.0568221 RMS GRADIENT = 0.0273309 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0224228740 PREDICTED ENERGY CHANGE WAS -0.0260429067 RATIO= 0.861 GDIIS STEP HAS LENGTH = 0.287250 RADIUS OF STEP TAKEN= 0.28725 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00856133 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00002099 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000003 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.38% NSERCH= 8 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7815518560 -0.0103558363 0.0177376814 C 6.0 0.7789934683 0.0062357042 -0.0215761637 H 1.0 -1.1544902250 0.9939237292 -0.1541849437 H 1.0 -1.1552829874 -0.6273079692 -0.7943169835 H 1.0 -1.1806284793 -0.3889607632 0.9527009170 H 1.0 1.1769288699 -0.1067814213 -1.0075102181 H 1.0 1.2172727074 -0.7502179699 0.6104298851 H 1.0 1.1266624000 0.9284021798 0.4385855657 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9501055 1.5611286 2 STRETCH 3 1 2.0503466 1.0849967 3 BEND 3 1 2 1.9068531 109.2546338 4 STRETCH 4 1 2.0525398 1.0861573 5 BEND 4 1 2 1.9083355 109.3395676 6 TORSION 4 1 2 3 2.0342600 116.5545130 7 STRETCH 5 1 2.0499479 1.0847857 8 BEND 5 1 2 1.9748643 113.1513867 9 TORSION 5 1 2 3 -2.1331522 -122.2206172 10 STRETCH 6 2 2.0204976 1.0692013 11 BEND 6 2 1 1.9759276 113.2123094 12 TORSION 6 2 1 3 -1.5127641 -86.6749965 13 STRETCH 7 2 2.0385779 1.0787690 14 BEND 7 2 1 1.9648334 112.5766622 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.0553875 1.0876642 17 BEND 8 2 1 1.8942936 108.5350307 18 TORSION 8 2 1 3 0.6497833 37.2298411 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5611286 H 1 1.0849967 2 109.2546338 H 1 1.0861573 2 109.3395676 3 116.5545130 0 H 1 1.0847857 2 113.1513867 3 -122.2206172 0 H 2 1.0692013 1 113.2123094 3 -86.6749965 0 H 2 1.0787690 1 112.5766622 3 149.9999760 0 H 2 1.0876642 1 108.5350307 3 37.2298411 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5611286 * 1.0849967 * 1.0861573 * 2 C 1.5611286 * 0.0000000 2.1751947 * 2.1771383 * 3 H 1.0849967 * 2.1751947 * 0.0000000 1.7430324 * 4 H 1.0861573 * 2.1771383 * 1.7430324 * 0.0000000 5 H 1.0847857 * 2.2238512 * 1.7715104 * 1.7633841 * 6 H 2.2127083 * 1.0692013 * 2.7157376 * 2.3990855 * 7 H 2.2122341 * 1.0787690 * 3.0416978 2.7599712 * 8 H 2.1678702 * 1.0876642 * 2.3578226 * 3.0244929 H H H H 1 C 1.0847857 * 2.2127083 * 2.2122341 * 2.1678702 * 2 C 2.2238512 * 1.0692013 * 1.0787690 * 1.0876642 * 3 H 1.7715104 * 2.7157376 * 3.0416978 2.3578226 * 4 H 1.7633841 * 2.3990855 * 2.7599712 * 3.0244929 5 H 0.0000000 3.0789819 2.4489970 * 2.7061690 * 6 H 3.0789819 0.0000000 1.7416568 * 1.7791360 * 7 H 2.4489970 * 1.7416568 * 0.0000000 1.6898243 * 8 H 2.7061690 * 1.7791360 * 1.6898243 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 1756.32%, TOTAL = 95.51% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07652011E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9083 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.297881907 -78.297881907 0.034276597 0.020570089 0.000000000 1.000000000 2 1 0 -78.300986123 -0.003104216 0.016098235 0.006328845 0.000000000 1.000000000 3 2 0 -78.301344737 -0.000358614 0.000931947 0.000294118 0.000000000 1.000000000 4 3 0 -78.301345701 -0.000000964 0.000190757 0.000074685 0.000000000 1.000000000 5 4 0 -78.301345753 -0.000000052 0.000024493 0.000010046 0.000000000 1.000000000 6 5 0 -78.301345754 -0.000000001 0.000003309 0.000001305 0.000000000 1.000000000 7 6 0 -78.301345754 0.000000000 0.000000769 0.000000227 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3013457545 AFTER 7 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.41% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 253.94%, TOTAL = 95.50% NSERCH= 8 ENERGY= -78.3013458 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0157355 0.0024719 0.0167169 2 C 6.0 0.0149025 -0.0101269 -0.0362394 3 H 1.0 0.0021119 -0.0005560 -0.0027657 4 H 1.0 0.0025013 0.0028145 -0.0028155 5 H 1.0 -0.0029917 -0.0015581 -0.0018061 6 H 1.0 -0.0027565 -0.0032825 0.0144489 7 H 1.0 0.0033887 0.0143798 0.0014598 8 H 1.0 -0.0014207 -0.0041427 0.0110011 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5611286 0.0143099 2 STRETCH 3 1 1.0849967 -0.0008023 3 BEND 3 1 2 109.2546338 -0.0041488 4 STRETCH 4 1 1.0861573 -0.0003544 5 BEND 4 1 2 109.3395676 -0.0054030 6 TORSION 4 1 2 3 116.5545130 -0.0075134 7 STRETCH 5 1 1.0847857 0.0000878 8 BEND 5 1 2 113.1513867 0.0065261 9 TORSION 5 1 2 3 -122.2206172 -0.0039972 10 STRETCH 6 2 1.0692013 -0.0140026 11 BEND 6 2 1 113.2123094 0.0051988 12 TORSION 6 2 1 3 -86.6749965 -0.0091821 13 STRETCH 7 2 1.0787690 -0.0078514 14 BEND 7 2 1 112.5766622 0.0143898 15 TORSION 7 2 1 3 149.9999760 -0.0196454 16 STRETCH 8 2 1.0876642 0.0006878 17 BEND 8 2 1 108.5350307 -0.0042488 18 TORSION 8 2 1 3 37.2298411 0.0226811 MAXIMUM GRADIENT = 0.0226811 RMS GRADIENT = 0.0090556 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0143100340 PREDICTED ENERGY CHANGE WAS -0.0121338096 RATIO= 1.179 GDIIS STEP HAS LENGTH = 0.148958 RADIUS OF STEP TAKEN= 0.14896 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00161959 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000108 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% NSERCH= 9 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7697457872 -0.0091215284 0.0126761275 C 6.0 0.7716906949 0.0071194926 -0.0127574031 H 1.0 -1.1672750133 0.9929215231 -0.1256640700 H 1.0 -1.1608679572 -0.6234847972 -0.7931861324 H 1.0 -1.1473765626 -0.4091323598 0.9482634701 H 1.0 1.1653897181 -0.1098444195 -1.0136758254 H 1.0 1.1693284976 -0.7889385589 0.6102423411 H 1.0 1.1176436332 0.9623165873 0.3749880200 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9134509 1.5417318 2 STRETCH 3 1 2.0538617 1.0868568 3 BEND 3 1 2 1.9325109 110.7247175 4 STRETCH 4 1 2.0526225 1.0862011 5 BEND 4 1 2 1.9323553 110.7158048 6 TORSION 4 1 2 3 2.0722279 118.7299156 7 STRETCH 5 1 2.0509731 1.0853282 8 BEND 5 1 2 1.9454800 111.4677904 9 TORSION 5 1 2 3 -2.1165215 -121.2677520 10 STRETCH 6 2 2.0445030 1.0819044 11 BEND 6 2 1 1.9583750 112.2066199 12 TORSION 6 2 1 3 -1.5491607 -88.7603703 13 STRETCH 7 2 2.0527271 1.0862564 14 BEND 7 2 1 1.9270985 110.4146136 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.0548818 1.0873966 17 BEND 8 2 1 1.8980652 108.7511265 18 TORSION 8 2 1 3 0.5350352 30.6552611 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5417318 H 1 1.0868568 2 110.7247175 H 1 1.0862011 2 110.7158048 3 118.7299156 0 H 1 1.0853282 2 111.4677904 3 -121.2677520 0 H 2 1.0819044 1 112.2066199 3 -88.7603703 0 H 2 1.0862564 1 110.4146136 3 149.9999760 0 H 2 1.0873966 1 108.7511265 3 30.6552611 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5417318 * 1.0868568 * 1.0862011 * 2 C 1.5417318 * 0.0000000 2.1781050 * 2.1775017 * 3 H 1.0868568 * 2.1781050 * 0.0000000 1.7488271 * 4 H 1.0862011 * 2.1775017 * 1.7488271 * 0.0000000 5 H 1.0853282 * 2.1862401 * 1.7662025 * 1.7546440 * 6 H 2.1927820 * 1.0819044 * 2.7287327 * 2.3924709 * 7 H 2.1737546 * 1.0862564 * 3.0292408 2.7252159 * 8 H 2.1534161 * 1.0873966 * 2.3393252 * 3.0118121 H H H H 1 C 1.0853282 * 2.1927820 * 2.1737546 * 2.1534161 * 2 C 2.1862401 * 1.0819044 * 1.0862564 * 1.0873966 * 3 H 1.7662025 * 2.7287327 * 3.0292408 2.3393252 * 4 H 1.7546440 * 2.3924709 * 2.7252159 * 3.0118121 5 H 0.0000000 3.0475674 2.3718418 * 2.7092127 * 6 H 3.0475674 0.0000000 1.7601973 * 1.7550488 * 7 H 2.3718418 * 1.7601973 * 0.0000000 1.7677416 * 8 H 2.7092127 * 1.7550488 * 1.7677416 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.08030809E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9093 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303168056 -78.303168056 0.009445543 0.005037212 0.000000000 1.000000000 2 1 0 -78.303466987 -0.000298931 0.004317734 0.001630330 0.000000000 1.000000000 3 2 0 -78.303496606 -0.000029619 0.000220516 0.000099447 0.000000000 1.000000000 4 3 0 -78.303496743 -0.000000137 0.000052294 0.000026528 0.000000000 1.000000000 5 4 0 -78.303496752 -0.000000008 0.000003995 0.000002598 0.000000000 1.000000000 6 5 0 -78.303496752 0.000000000 0.000000916 0.000000491 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.02 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3034967518 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 153.89%, TOTAL = 95.48% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.1 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% NSERCH= 9 ENERGY= -78.3034968 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0023953 0.0018577 0.0087212 2 C 6.0 0.0032737 -0.0053916 -0.0090003 3 H 1.0 -0.0000505 0.0010373 -0.0012957 4 H 1.0 0.0003759 0.0017445 -0.0013612 5 H 1.0 -0.0006292 -0.0023251 -0.0011977 6 H 1.0 0.0007004 0.0001802 0.0036495 7 H 1.0 -0.0018226 -0.0007073 0.0016348 8 H 1.0 -0.0042429 0.0036043 -0.0011506 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5417318 -0.0020352 2 STRETCH 3 1 1.0868568 0.0011397 3 BEND 3 1 2 110.7247175 -0.0008458 4 STRETCH 4 1 1.0862011 -0.0001121 5 BEND 4 1 2 110.7158048 -0.0008272 6 TORSION 4 1 2 3 118.7299156 -0.0042336 7 STRETCH 5 1 1.0853282 0.0000434 8 BEND 5 1 2 111.4677904 0.0013619 9 TORSION 5 1 2 3 -121.2677520 -0.0049749 10 STRETCH 6 2 1.0819044 -0.0031410 11 BEND 6 2 1 112.2066199 0.0040391 12 TORSION 6 2 1 3 -88.7603703 -0.0005130 13 STRETCH 7 2 1.0862564 0.0007888 14 BEND 7 2 1 110.4146136 -0.0046693 15 TORSION 7 2 1 3 149.9999760 -0.0016078 16 STRETCH 8 2 1.0873966 0.0014059 17 BEND 8 2 1 108.7511265 -0.0100628 18 TORSION 8 2 1 3 30.6552611 -0.0049070 MAXIMUM GRADIENT = 0.0100628 RMS GRADIENT = 0.0035556 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0021509974 PREDICTED ENERGY CHANGE WAS -0.0023366454 RATIO= 0.921 GDIIS STEP HAS LENGTH = 0.042056 RADIUS OF STEP TAKEN= 0.04206 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00021250 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000001 THE ROOT MEAN SQUARE ERROR IN ITERATION 3 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.6 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.40% NSERCH= 10 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7715395159 -0.0093371720 0.0102717694 C 6.0 0.7710180116 0.0082798654 -0.0118197831 H 1.0 -1.1758567431 0.9899055545 -0.1232090381 H 1.0 -1.1623470291 -0.6355519799 -0.7875611616 H 1.0 -1.1414661416 -0.3985034101 0.9543194695 H 1.0 1.1680538505 -0.1035068644 -1.0154031193 H 1.0 1.1743785915 -0.7888536067 0.6064503835 H 1.0 1.1434469341 0.9490995524 0.3838354696 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9155003 1.5428163 2 STRETCH 3 1 2.0525728 1.0861747 3 BEND 3 1 2 1.9389706 111.0948299 4 STRETCH 4 1 2.0539966 1.0869282 5 BEND 4 1 2 1.9343097 110.8277817 6 TORSION 4 1 2 3 2.0916677 119.8437319 7 STRETCH 5 1 2.0523523 1.0860581 8 BEND 5 1 2 1.9359526 110.9219118 9 TORSION 5 1 2 3 -2.0976696 -120.1876132 10 STRETCH 6 2 2.0504297 1.0850407 11 BEND 6 2 1 1.9583495 112.2051588 12 TORSION 6 2 1 3 -1.5491509 -88.7598059 13 STRETCH 7 2 2.0530981 1.0864527 14 BEND 7 2 1 1.9333628 110.7735294 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.0531055 1.0864567 17 BEND 8 2 1 1.9256022 110.3288772 18 TORSION 8 2 1 3 0.5423488 31.0742970 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5428163 H 1 1.0861747 2 111.0948299 H 1 1.0869282 2 110.8277817 3 119.8437319 0 H 1 1.0860581 2 110.9219118 3 -120.1876132 0 H 2 1.0850407 1 112.2051588 3 -88.7598059 0 H 2 1.0864527 1 110.7735294 3 149.9999760 0 H 2 1.0864567 1 110.3288772 3 31.0742970 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5428163 * 1.0861747 * 1.0869282 * 2 C 1.5428163 * 0.0000000 2.1831898 * 2.1804115 * 3 H 1.0861747 * 2.1831898 * 0.0000000 1.7560349 * 4 H 1.0869282 * 2.1804115 * 1.7560349 * 0.0000000 5 H 1.0860581 * 2.1809386 * 1.7578196 * 1.7580603 * 6 H 2.1961100 * 1.0850407 * 2.7359601 * 2.4011981 * 7 H 2.1793742 * 1.0864527 * 3.0364442 2.7252626 * 8 H 2.1737810 * 1.0864567 * 2.3744323 * 3.0331463 H H H H 1 C 1.0860581 * 2.1961100 * 2.1793742 * 2.1737810 * 2 C 2.1809386 * 1.0850407 * 1.0864527 * 1.0864567 * 3 H 1.7578196 * 2.7359601 * 3.0364442 2.3744323 * 4 H 1.7580603 * 2.4011981 * 2.7252626 * 3.0331463 5 H 0.0000000 3.0497070 2.3741363 * 2.7133583 * 6 H 3.0497070 0.0000000 1.7607240 * 1.7511295 * 7 H 2.3741363 * 1.7607240 * 0.0000000 1.7524256 * 8 H 2.7133583 * 1.7511295 * 1.7524256 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 1774.34%, TOTAL = 95.54% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07829343E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9091 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303793445 -78.303793445 0.004106580 0.002093942 0.000000000 1.000000000 2 1 0 -78.303844198 -0.000050753 0.001820096 0.000671320 0.000000000 1.000000000 3 2 0 -78.303849647 -0.000005448 0.000060327 0.000033170 0.000000000 1.000000000 4 3 0 -78.303849662 -0.000000015 0.000023833 0.000008101 0.000000000 1.000000000 5 4 0 -78.303849662 -0.000000001 0.000001642 0.000000828 0.000000000 1.000000000 6 5 0 -78.303849662 0.000000000 0.000000321 0.000000143 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3038496625 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 167.82%, TOTAL = 95.49% NSERCH= 10 ENERGY= -78.3038497 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0004437 0.0014745 0.0035265 2 C 6.0 -0.0014103 -0.0032869 -0.0052837 3 H 1.0 -0.0004909 0.0003504 0.0008591 4 H 1.0 0.0000241 0.0005671 -0.0016549 5 H 1.0 -0.0003348 -0.0012256 -0.0001808 6 H 1.0 0.0020495 0.0003185 0.0012733 7 H 1.0 0.0000102 0.0010002 0.0023974 8 H 1.0 -0.0002916 0.0008018 -0.0009368 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5428163 0.0003810 2 STRETCH 3 1 1.0861747 0.0003995 3 BEND 3 1 2 111.0948299 0.0007817 4 STRETCH 4 1 1.0869282 0.0008794 5 BEND 4 1 2 110.8277817 -0.0008063 6 TORSION 4 1 2 3 119.8437319 -0.0028041 7 STRETCH 5 1 1.0860581 0.0003960 8 BEND 5 1 2 110.9219118 0.0004498 9 TORSION 5 1 2 3 -120.1876132 -0.0023020 10 STRETCH 6 2 1.0850407 -0.0004606 11 BEND 6 2 1 112.2051588 0.0048913 12 TORSION 6 2 1 3 -88.7598059 0.0002701 13 STRETCH 7 2 1.0864527 0.0006342 14 BEND 7 2 1 110.7735294 -0.0005218 15 TORSION 7 2 1 3 149.9999760 -0.0048110 16 STRETCH 8 2 1.0864567 0.0002532 17 BEND 8 2 1 110.3288772 -0.0007814 18 TORSION 8 2 1 3 31.0742970 -0.0022752 MAXIMUM GRADIENT = 0.0048913 RMS GRADIENT = 0.0016089 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0003529106 PREDICTED ENERGY CHANGE WAS -0.0002710416 RATIO= 1.302 GDIIS STEP HAS LENGTH = 0.034998 RADIUS OF STEP TAKEN= 0.03500 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00009892 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000001 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000034 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% NSERCH= 11 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7710173942 -0.0097575844 0.0077371853 C 6.0 0.7711716162 0.0092265501 -0.0109353623 H 1.0 -1.1745833664 0.9899179228 -0.1212572057 H 1.0 -1.1646570948 -0.6470523213 -0.7779845159 H 1.0 -1.1371830954 -0.3887128023 0.9572530645 H 1.0 1.1541358204 -0.0994230090 -1.0211416837 H 1.0 1.1717162164 -0.7910114697 0.6040000184 H 1.0 1.1487352250 0.9426046924 0.3972105387 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9147493 1.5424189 2 STRETCH 3 1 2.0517728 1.0857514 3 BEND 3 1 2 1.9378499 111.0306211 4 STRETCH 4 1 2.0514240 1.0855669 5 BEND 4 1 2 1.9401593 111.1629399 6 TORSION 4 1 2 3 2.1131880 121.0767550 7 STRETCH 5 1 2.0521284 1.0859396 8 BEND 5 1 2 1.9305225 110.6107889 9 TORSION 5 1 2 3 -2.0803828 -119.1971531 10 STRETCH 6 2 2.0518833 1.0858099 11 BEND 6 2 1 1.9419364 111.2647572 12 TORSION 6 2 1 3 -1.5507208 -88.8497598 13 STRETCH 7 2 2.0518653 1.0858003 14 BEND 7 2 1 1.9314770 110.6654828 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.0530569 1.0864309 17 BEND 8 2 1 1.9321074 110.7015993 18 TORSION 8 2 1 3 0.5506385 31.5492605 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5424189 H 1 1.0857514 2 111.0306211 H 1 1.0855669 2 111.1629399 3 121.0767550 0 H 1 1.0859396 2 110.6107889 3 -119.1971531 0 H 2 1.0858099 1 111.2647572 3 -88.8497598 0 H 2 1.0858003 1 110.6654828 3 149.9999760 0 H 2 1.0864309 1 110.7015993 3 31.5492605 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5424189 * 1.0857514 * 1.0855669 * 2 C 1.5424189 * 0.0000000 2.1817170 * 2.1832314 * 3 H 1.0857514 * 2.1817170 * 0.0000000 1.7638200 * 4 H 1.0855669 * 2.1832314 * 1.7638200 * 0.0000000 5 H 1.0859396 * 2.1765942 * 1.7507729 * 1.7545779 * 6 H 2.1846845 * 1.0858099 * 2.7238555 * 2.3949580 * 7 H 2.1771773 * 1.0858003 * 3.0336165 2.7183167 * 8 H 2.1781032 * 1.0864309 * 2.3809361 * 3.0430046 H H H H 1 C 1.0859396 * 2.1846845 * 2.1771773 * 2.1781032 * 2 C 2.1765942 * 1.0858099 * 1.0858003 * 1.0864309 * 3 H 1.7507729 * 2.7238555 * 3.0336165 2.3809361 * 4 H 1.7545779 * 2.3949580 * 2.7183167 * 3.0430046 5 H 0.0000000 3.0410322 2.3701578 * 2.7039742 * 6 H 3.0410322 0.0000000 1.7662642 * 1.7599926 * 7 H 2.3701578 * 1.7662642 * 0.0000000 1.7460570 * 8 H 2.7039742 * 1.7599926 * 1.7460570 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07909543E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9093 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.43% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303916403 -78.303916403 0.003071329 0.001869363 0.000000000 1.000000000 2 1 0 -78.303948850 -0.000032447 0.001336947 0.000606996 0.000000000 1.000000000 3 2 0 -78.303952342 -0.000003492 0.000044703 0.000017265 0.000000000 1.000000000 4 3 0 -78.303952347 -0.000000005 0.000015248 0.000003696 0.000000000 1.000000000 5 4 0 -78.303952348 0.000000000 0.000001010 0.000000443 0.000000000 1.000000000 6 5 0 -78.303952348 0.000000000 0.000000253 0.000000076 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3039523475 AFTER 6 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 314.01%, TOTAL = 95.53% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% NSERCH= 11 ENERGY= -78.3039523 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0001893 0.0002669 -0.0025510 2 C 6.0 0.0000371 -0.0019699 -0.0036114 3 H 1.0 0.0000305 0.0004406 0.0029681 4 H 1.0 0.0000569 -0.0000520 0.0000573 5 H 1.0 -0.0001131 -0.0005846 -0.0003236 6 H 1.0 -0.0002475 -0.0003655 -0.0004655 7 H 1.0 -0.0003525 0.0023212 0.0032082 8 H 1.0 0.0003993 -0.0000568 0.0007179 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5424189 -0.0001626 2 STRETCH 3 1 1.0857514 0.0000417 3 BEND 3 1 2 111.0306211 -0.0000329 4 STRETCH 4 1 1.0855669 -0.0000316 5 BEND 4 1 2 111.1629399 -0.0000971 6 TORSION 4 1 2 3 121.0767550 0.0001479 7 STRETCH 5 1 1.0859396 -0.0000408 8 BEND 5 1 2 110.6107889 0.0002866 9 TORSION 5 1 2 3 -119.1971531 -0.0012712 10 STRETCH 6 2 1.0858099 0.0003824 11 BEND 6 2 1 111.2647572 -0.0008477 12 TORSION 6 2 1 3 -88.8497598 -0.0005883 13 STRETCH 7 2 1.0858003 -0.0000238 14 BEND 7 2 1 110.6654828 -0.0007770 15 TORSION 7 2 1 3 149.9999760 -0.0075976 16 STRETCH 8 2 1.0864309 0.0003596 17 BEND 8 2 1 110.7015993 0.0005765 18 TORSION 8 2 1 3 31.5492605 0.0013163 MAXIMUM GRADIENT = 0.0013163 RMS GRADIENT = 0.0005662 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0001026850 PREDICTED ENERGY CHANGE WAS -0.0001096530 RATIO= 0.936 GDIIS STEP HAS LENGTH = 0.008854 RADIUS OF STEP TAKEN= 0.00885 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000468 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% NSERCH= 12 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7711666479 -0.0099956949 0.0073845259 C 6.0 0.7711304923 0.0090420294 -0.0104450036 H 1.0 -1.1742789893 0.9899856275 -0.1195749259 H 1.0 -1.1652660040 -0.6460124601 -0.7790439805 H 1.0 -1.1365357494 -0.3858720025 0.9584490683 H 1.0 1.1546479153 -0.0986609080 -1.0203227327 H 1.0 1.1743289071 -0.7915626348 0.6021124396 H 1.0 1.1475344192 0.9434775871 0.3948207857 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9149360 1.5425177 2 STRETCH 3 1 2.0515333 1.0856247 3 BEND 3 1 2 1.9375053 111.0108761 4 STRETCH 4 1 2.0512900 1.0854959 5 BEND 4 1 2 1.9410637 111.2147550 6 TORSION 4 1 2 3 2.1141252 121.1304494 7 STRETCH 5 1 2.0521602 1.0859564 8 BEND 5 1 2 1.9292172 110.5360009 9 TORSION 5 1 2 3 -2.0746804 -118.8704330 10 STRETCH 6 2 2.0514964 1.0856052 11 BEND 6 2 1 1.9420164 111.2693460 12 TORSION 6 2 1 3 -1.5520690 -88.9270027 13 STRETCH 7 2 2.0516921 1.0857087 14 BEND 7 2 1 1.9344521 110.8359425 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.0519764 1.0858591 17 BEND 8 2 1 1.9314639 110.6647302 18 TORSION 8 2 1 3 0.5451792 31.2364647 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5425177 H 1 1.0856247 2 111.0108761 H 1 1.0854959 2 111.2147550 3 121.1304494 0 H 1 1.0859564 2 110.5360009 3 -118.8704330 0 H 2 1.0856052 1 111.2693460 3 -88.9270027 0 H 2 1.0857087 1 110.8359425 3 149.9999760 0 H 2 1.0858591 1 110.6647302 3 31.2364647 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5425177 * 1.0856247 * 1.0854959 * 2 C 1.5425177 * 0.0000000 2.1814623 * 2.1839121 * 3 H 1.0856247 * 2.1814623 * 0.0000000 1.7639361 * 4 H 1.0854959 * 2.1839121 * 1.7639361 * 0.0000000 5 H 1.0859564 * 2.1757535 * 1.7482976 * 1.7570944 * 6 H 2.1846751 * 1.0856052 * 2.7240408 * 2.3957900 * 7 H 2.1793350 * 1.0857087 * 3.0349145 2.7207503 * 8 H 2.1772992 * 1.0858591 * 2.3785675 * 3.0419538 H H H H 1 C 1.0859564 * 2.1846751 * 2.1793350 * 2.1772992 * 2 C 2.1757535 * 1.0856052 * 1.0857087 * 1.0858591 * 3 H 1.7482976 * 2.7240408 * 3.0349145 2.3785675 * 4 H 1.7570944 * 2.3957900 * 2.7207503 * 3.0419538 5 H 0.0000000 3.0409786 2.3731111 * 2.7021887 * 6 H 3.0409786 0.0000000 1.7643118 * 1.7574796 * 7 H 2.3731111 * 1.7643118 * 0.0000000 1.7475847 * 8 H 2.7021887 * 1.7574796 * 1.7475847 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07922603E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9093 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 223.31%, TOTAL = 95.52% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303961231 -78.303961231 0.000546606 0.000233094 0.000000000 1.000000000 2 1 0 -78.303962115 -0.000000883 0.000243839 0.000081867 0.000000000 1.000000000 3 2 0 -78.303962194 -0.000000080 0.000011435 0.000006894 0.000000000 1.000000000 4 3 0 -78.303962195 0.000000000 0.000004262 0.000001923 0.000000000 1.000000000 5 4 0 -78.303962195 0.000000000 0.000000247 0.000000162 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3039621950 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.42% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 231.62%, TOTAL = 95.51% NSERCH= 12 ENERGY= -78.3039622 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0001141 -0.0001349 -0.0032544 2 C 6.0 0.0000163 -0.0018926 -0.0025372 3 H 1.0 -0.0000689 0.0002689 0.0033436 4 H 1.0 0.0001649 0.0001473 -0.0001814 5 H 1.0 0.0000323 0.0000105 -0.0000410 6 H 1.0 -0.0001002 -0.0002790 -0.0001215 7 H 1.0 -0.0000851 0.0021344 0.0027364 8 H 1.0 0.0001548 -0.0002546 0.0000556 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5425177 -0.0000193 2 STRETCH 3 1 1.0856247 -0.0001177 3 BEND 3 1 2 111.0108761 0.0003218 4 STRETCH 4 1 1.0854959 -0.0000147 5 BEND 4 1 2 111.2147550 -0.0003597 6 TORSION 4 1 2 3 121.1304494 -0.0004312 7 STRETCH 5 1 1.0859564 -0.0000504 8 BEND 5 1 2 110.5360009 -0.0000333 9 TORSION 5 1 2 3 -118.8704330 -0.0000104 10 STRETCH 6 2 1.0856052 0.0001054 11 BEND 6 2 1 111.2693460 -0.0003091 12 TORSION 6 2 1 3 -88.9270027 -0.0005015 13 STRETCH 7 2 1.0857087 -0.0000616 14 BEND 7 2 1 110.8359425 -0.0001502 15 TORSION 7 2 1 3 149.9999760 -0.0066539 16 STRETCH 8 2 1.0858591 -0.0001447 17 BEND 8 2 1 110.6647302 0.0004431 18 TORSION 8 2 1 3 31.2364647 0.0002994 MAXIMUM GRADIENT = 0.0005015 RMS GRADIENT = 0.0002504 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000098475 PREDICTED ENERGY CHANGE WAS -0.0000084399 RATIO= 1.167 GDIIS STEP HAS LENGTH = 0.005325 RADIUS OF STEP TAKEN= 0.00532 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000282 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% NSERCH= 13 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7711524129 -0.0100769429 0.0071460906 C 6.0 0.7710329921 0.0088627982 -0.0103832166 H 1.0 -1.1722233287 0.9909998172 -0.1193461997 H 1.0 -1.1673624982 -0.6471194801 -0.7774817224 H 1.0 -1.1362961466 -0.3849675707 0.9588187813 H 1.0 1.1560526720 -0.0967286524 -1.0197729281 H 1.0 1.1753442755 -0.7917850287 0.6013837779 H 1.0 1.1459069494 0.9440576054 0.3949422664 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9147161 1.5424013 2 STRETCH 3 1 2.0519092 1.0858236 3 BEND 3 1 2 1.9355012 110.8960492 4 STRETCH 4 1 2.0514162 1.0855627 5 BEND 4 1 2 1.9432712 111.3412390 6 TORSION 4 1 2 3 2.1167467 121.2806523 7 STRETCH 5 1 2.0523799 1.0860727 8 BEND 5 1 2 1.9287472 110.5090732 9 TORSION 5 1 2 3 -2.0728701 -118.7667096 10 STRETCH 6 2 2.0512516 1.0854756 11 BEND 6 2 1 1.9433827 111.3476251 12 TORSION 6 2 1 3 -1.5507216 -88.8498001 13 STRETCH 7 2 2.0516921 1.0857087 14 BEND 7 2 1 1.9357249 110.9088674 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.0522535 1.0860058 17 BEND 8 2 1 1.9299373 110.5772615 18 TORSION 8 2 1 3 0.5441455 31.1772388 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5424013 H 1 1.0858236 2 110.8960492 H 1 1.0855627 2 111.3412390 3 121.2806523 0 H 1 1.0860727 2 110.5090732 3 -118.7667096 0 H 2 1.0854756 1 111.3476251 3 -88.8498001 0 H 2 1.0857087 1 110.9088674 3 149.9999760 0 H 2 1.0860058 1 110.5772615 3 31.1772388 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5424013 * 1.0858236 * 1.0855627 * 2 C 1.5424013 * 0.0000000 2.1800714 * 2.1854359 * 3 H 1.0858236 * 2.1800714 * 0.0000000 1.7653897 * 4 H 1.0855627 * 2.1854359 * 1.7653897 * 0.0000000 5 H 1.0860727 * 2.1753987 * 1.7484327 * 1.7562540 * 6 H 2.1854498 * 1.0854756 * 2.7230113 * 2.3999777 * 7 H 2.1801457 * 1.0857087 * 3.0346082 2.7222184 * 8 H 2.1762066 * 1.0860058 * 2.3749577 * 3.0426367 H H H H 1 C 1.0860727 * 2.1854498 * 2.1801457 * 2.1762066 * 2 C 2.1753987 * 1.0854756 * 1.0857087 * 1.0860058 * 3 H 1.7484327 * 2.7230113 * 3.0346082 2.3749577 * 4 H 1.7562540 * 2.3999777 * 2.7222184 * 3.0426367 5 H 0.0000000 3.0418366 2.3742244 * 2.7005028 * 6 H 3.0418366 0.0000000 1.7639798 * 1.7563479 * 7 H 2.3742244 * 1.7639798 * 0.0000000 1.7483233 * 8 H 2.7005028 * 1.7563479 * 1.7483233 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07916799E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9093 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303963331 -78.303963331 0.000561609 0.000296910 0.000000000 1.000000000 2 1 0 -78.303964491 -0.000001160 0.000282094 0.000099642 0.000000000 1.000000000 3 2 0 -78.303964629 -0.000000138 0.000007836 0.000004959 0.000000000 1.000000000 4 3 0 -78.303964629 0.000000000 0.000003024 0.000001000 0.000000000 1.000000000 5 4 0 -78.303964629 0.000000000 0.000000229 0.000000125 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.02 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3039646289 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 359.26%, TOTAL = 95.54% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.47% NSERCH= 13 ENERGY= -78.3039646 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000063 -0.0001617 -0.0036366 2 C 6.0 -0.0002146 -0.0021609 -0.0024543 3 H 1.0 0.0001162 0.0005789 0.0034874 4 H 1.0 -0.0000228 -0.0000822 0.0000017 5 H 1.0 -0.0000329 -0.0001004 -0.0000347 6 H 1.0 0.0000522 -0.0001225 0.0000865 7 H 1.0 -0.0000112 0.0020774 0.0026496 8 H 1.0 0.0001194 -0.0000286 -0.0000995 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5424013 -0.0000591 2 STRETCH 3 1 1.0858236 0.0000845 3 BEND 3 1 2 110.8960492 -0.0002499 4 STRETCH 4 1 1.0855627 0.0000554 5 BEND 4 1 2 111.3412390 0.0000081 6 TORSION 4 1 2 3 121.2806523 0.0001239 7 STRETCH 5 1 1.0860727 0.0000153 8 BEND 5 1 2 110.5090732 0.0000622 9 TORSION 5 1 2 3 -118.7667096 -0.0002035 10 STRETCH 6 2 1.0854756 -0.0000500 11 BEND 6 2 1 111.3476251 0.0001496 12 TORSION 6 2 1 3 -88.8498001 -0.0002521 13 STRETCH 7 2 1.0857087 -0.0000432 14 BEND 7 2 1 110.9088674 -0.0000010 15 TORSION 7 2 1 3 149.9999760 -0.0064525 16 STRETCH 8 2 1.0860058 -0.0000205 17 BEND 8 2 1 110.5772615 0.0002793 18 TORSION 8 2 1 3 31.1772388 -0.0001493 MAXIMUM GRADIENT = 0.0002793 RMS GRADIENT = 0.0001350 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000024339 PREDICTED ENERGY CHANGE WAS -0.0000026513 RATIO= 0.918 GDIIS STEP HAS LENGTH = 0.002895 RADIUS OF STEP TAKEN= 0.00290 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000090 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.46% NSERCH= 14 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7711012645 -0.0100782779 0.0070831435 C 6.0 0.7710996219 0.0087252253 -0.0104928400 H 1.0 -1.1726224327 0.9907218313 -0.1196315487 H 1.0 -1.1679860428 -0.6473195777 -0.7769830984 H 1.0 -1.1358608154 -0.3836878739 0.9594191936 H 1.0 1.1564327571 -0.0956472507 -1.0199231488 H 1.0 1.1752498716 -0.7918576715 0.6015352901 H 1.0 1.1448062196 0.9439011868 0.3961820556 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9147432 1.5424157 2 STRETCH 3 1 2.0517907 1.0857609 3 BEND 3 1 2 1.9360518 110.9275943 4 STRETCH 4 1 2.0513357 1.0855201 5 BEND 4 1 2 1.9438837 111.3763333 6 TORSION 4 1 2 3 2.1169831 121.2941994 7 STRETCH 5 1 2.0524006 1.0860836 8 BEND 5 1 2 1.9283538 110.4865332 9 TORSION 5 1 2 3 -2.0717705 -118.7037049 10 STRETCH 6 2 2.0513104 1.0855067 11 BEND 6 2 1 1.9437363 111.3678852 12 TORSION 6 2 1 3 -1.5492169 -88.7635902 13 STRETCH 7 2 2.0517665 1.0857481 14 BEND 7 2 1 1.9356021 110.9018303 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.0524159 1.0860917 17 BEND 8 2 1 1.9286515 110.5035938 18 TORSION 8 2 1 3 0.5456190 31.2616685 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5424157 H 1 1.0857609 2 110.9275943 H 1 1.0855201 2 111.3763333 3 121.2941994 0 H 1 1.0860836 2 110.4865332 3 -118.7037049 0 H 2 1.0855067 1 111.3678852 3 -88.7635902 0 H 2 1.0857481 1 110.9018303 3 149.9999760 0 H 2 1.0860917 1 110.5035938 3 31.2616685 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5424157 * 1.0857609 * 1.0855201 * 2 C 1.5424157 * 0.0000000 2.1804321 * 2.1858535 * 3 H 1.0857609 * 2.1804321 * 0.0000000 1.7650247 * 4 H 1.0855201 * 2.1858535 * 1.7650247 * 0.0000000 5 H 1.0860836 * 2.1751357 * 1.7477711 * 1.7565952 * 6 H 2.1857382 * 1.0855067 * 2.7230903 * 2.4013090 * 7 H 2.1800998 * 1.0857481 * 3.0348271 2.7224913 * 8 H 2.1753566 * 1.0860917 * 2.3746013 * 3.0425825 H H H H 1 C 1.0860836 * 2.1857382 * 2.1800998 * 2.1753566 * 2 C 2.1751357 * 1.0855067 * 1.0857481 * 1.0860917 * 3 H 1.7477711 * 2.7230903 * 3.0348271 2.3746013 * 4 H 1.7565952 * 2.4013090 * 2.7224913 * 3.0425825 5 H 0.0000000 3.0422645 2.3740084 * 2.6983645 * 6 H 3.0422645 0.0000000 1.7647069 * 1.7567442 * 7 H 2.3740084 * 1.7647069 * 0.0000000 1.7481292 * 8 H 2.6983645 * 1.7567442 * 1.7481292 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.2 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.45% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07915386E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9093 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 265.33%, TOTAL = 95.54% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303964924 -78.303964924 0.000380173 0.000184148 0.000000000 1.000000000 2 1 0 -78.303965291 -0.000000367 0.000176647 0.000059703 0.000000000 1.000000000 3 2 0 -78.303965332 -0.000000042 0.000004911 0.000003190 0.000000000 1.000000000 4 3 0 -78.303965333 0.000000000 0.000001898 0.000000694 0.000000000 1.000000000 5 4 0 -78.303965333 0.000000000 0.000000114 0.000000064 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3039653325 AFTER 5 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.51% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.50% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.7 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.44% NSERCH= 14 ENERGY= -78.3039653 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 0.0000818 -0.0001530 -0.0037329 2 C 6.0 -0.0000669 -0.0024210 -0.0026452 3 H 1.0 0.0000210 0.0004720 0.0035529 4 H 1.0 -0.0000471 0.0000114 -0.0000127 5 H 1.0 -0.0000229 0.0000195 0.0000196 6 H 1.0 0.0000325 -0.0000774 0.0000206 7 H 1.0 -0.0000228 0.0021163 0.0027834 8 H 1.0 0.0000245 0.0000322 0.0000142 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5424157 -0.0000390 2 STRETCH 3 1 1.0857609 0.0000127 3 BEND 3 1 2 110.9275943 0.0000203 4 STRETCH 4 1 1.0855201 0.0000197 5 BEND 4 1 2 111.3763333 0.0000874 6 TORSION 4 1 2 3 121.2941994 -0.0000336 7 STRETCH 5 1 1.0860836 0.0000182 8 BEND 5 1 2 110.4865332 0.0000361 9 TORSION 5 1 2 3 -118.7037049 0.0000489 10 STRETCH 6 2 1.0855067 -0.0000002 11 BEND 6 2 1 111.3678852 0.0000691 12 TORSION 6 2 1 3 -88.7635902 -0.0001522 13 STRETCH 7 2 1.0857481 0.0000001 14 BEND 7 2 1 110.9018303 -0.0000631 15 TORSION 7 2 1 3 149.9999760 -0.0067020 16 STRETCH 8 2 1.0860917 0.0000415 17 BEND 8 2 1 110.5035938 0.0000223 18 TORSION 8 2 1 3 31.2616685 0.0000006 MAXIMUM GRADIENT = 0.0001522 RMS GRADIENT = 0.0000524 HESSIAN UPDATED USING THE BFGS FORMULA ACTUAL ENERGY CHANGE WAS -0.0000007037 PREDICTED ENERGY CHANGE WAS -0.0000006599 RATIO= 1.066 GDIIS STEP HAS LENGTH = 0.000916 RADIUS OF STEP TAKEN= 0.00092 CURRENT TRUST RADIUS= 0.50000 TRANSFORMING DISPLACEMENT FROM INTERNALS TO CARTESIANS THE ROOT MEAN SQUARE ERROR IN ITERATION 1 IS 0.00000006 THE ROOT MEAN SQUARE ERROR IN ITERATION 2 IS 0.00000000 MAX PRIMITIVE INTERNAL COORDINATE DEVIATION IS 0.00000000 INTERNAL COORDINATES SELF-INCONSISTENCY IS 0.00000000 TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 1281.90%, TOTAL = 95.57% NSERCH= 15 COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7711459635 -0.0100416176 0.0070842596 C 6.0 0.7711193742 0.0086670630 -0.0105219234 H 1.0 -1.1725469131 0.9907634935 -0.1197820698 H 1.0 -1.1678041967 -0.6475413472 -0.7768381295 H 1.0 -1.1356977895 -0.3835640559 0.9595017494 H 1.0 1.1564633774 -0.0952829704 -1.0199532579 H 1.0 1.1753597554 -0.7917829456 0.6015787541 H 1.0 1.1445423605 0.9437744901 0.3964246979 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9148634 1.5424793 2 STRETCH 3 1 2.0517489 1.0857388 3 BEND 3 1 2 1.9359982 110.9245283 4 STRETCH 4 1 2.0512696 1.0854851 5 BEND 4 1 2 1.9436233 111.3614118 6 TORSION 4 1 2 3 2.1171328 121.3027713 7 STRETCH 5 1 2.0523471 1.0860553 8 BEND 5 1 2 1.9281546 110.4751193 9 TORSION 5 1 2 3 -2.0718440 -118.7079185 10 STRETCH 6 2 2.0512429 1.0854710 11 BEND 6 2 1 1.9437907 111.3710017 12 TORSION 6 2 1 3 -1.5486214 -88.7294715 13 STRETCH 7 2 2.0517220 1.0857245 14 BEND 7 2 1 1.9357376 110.9095942 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.0523123 1.0860369 17 BEND 8 2 1 1.9283234 110.4847911 18 TORSION 8 2 1 3 0.5460402 31.2858004 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5424793 H 1 1.0857388 2 110.9245283 H 1 1.0854851 2 111.3614118 3 121.3027713 0 H 1 1.0860553 2 110.4751193 3 -118.7079185 0 H 2 1.0854710 1 111.3710017 3 -88.7294715 0 H 2 1.0857245 1 110.9095942 3 149.9999760 0 H 2 1.0860369 1 110.4847911 3 31.2858004 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5424793 * 1.0857388 * 1.0854851 * 2 C 1.5424793 * 0.0000000 2.1804334 * 2.1856977 * 3 H 1.0857388 * 2.1804334 * 0.0000000 1.7651595 * 4 H 1.0854851 * 2.1856977 * 1.7651595 * 0.0000000 5 H 1.0860553 * 2.1750271 * 1.7478523 * 1.7565850 * 6 H 2.1858065 * 1.0854710 * 2.7228834 * 2.4013151 * 7 H 2.1802357 * 1.0857245 * 3.0348804 2.7223622 * 8 H 2.1751351 * 1.0860369 * 2.3743589 * 3.0423311 H H H H 1 C 1.0860553 * 2.1858065 * 2.1802357 * 2.1751351 * 2 C 2.1750271 * 1.0854710 * 1.0857245 * 1.0860369 * 3 H 1.7478523 * 2.7228834 * 3.0348804 2.3743589 * 4 H 1.7565850 * 2.4013151 * 2.7223622 * 3.0423311 5 H 0.0000000 3.0422608 2.3739710 * 2.6978470 * 6 H 3.0422608 0.0000000 1.7648896 * 1.7566756 * 7 H 2.3739710 * 1.7648896 * 0.0000000 1.7479123 * 8 H 2.6978470 * 1.7566756 * 1.7479123 * 0.0000000 * ... LESS THAN 3.000 ...... END OF ONE-ELECTRON INTEGRALS ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.56% LOG10 OF CONDITION NUMBER OF OVERLAP MATRIX IS: 1.07918461E+00 TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 9093 3 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.52% ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE ORB. GRAD VIR. SHIFT DAMPING ---------------START SECOND ORDER SCF--------------- 1 0 0 -78.303965397 -78.303965397 0.000106843 0.000046242 0.000000000 1.000000000 2 1 0 -78.303965420 -0.000000022 0.000048031 0.000015166 0.000000000 1.000000000 3 2 0 -78.303965422 -0.000000002 0.000001368 0.000000617 0.000000000 1.000000000 4 3 0 -78.303965422 0.000000000 0.000000437 0.000000168 0.000000000 1.000000000 ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS = 0.00 SECONDS ( 0.00 SEC/ITER) TIME TO SOLVE SCF EQUATIONS = 0.00 SECONDS ( 0.00 SEC/ITER) FINAL ENERGY IS -78.3039654220 AFTER 4 ITERATIONS ...... END OF RHF CALCULATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.49% ..... END OF 1-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.48% ...... END OF 2-ELECTRON GRADIENT ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.02 , TOTAL = 10.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.01 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 251.82%, TOTAL = 95.57% NSERCH= 15 ENERGY= -78.3039654 ----------------------- GRADIENT (HARTREE/BOHR) ----------------------- ATOM ZNUC DE/DX DE/DY DE/DZ -------------------------------------------------------------- 1 C 6.0 -0.0000596 -0.0000872 -0.0037315 2 C 6.0 0.0000187 -0.0025038 -0.0027044 3 H 1.0 0.0000438 0.0004700 0.0035603 4 H 1.0 0.0000053 0.0000058 0.0000079 5 H 1.0 0.0000119 0.0000139 0.0000037 6 H 1.0 0.0000144 -0.0000445 0.0000376 7 H 1.0 -0.0000183 0.0021639 0.0028121 8 H 1.0 -0.0000162 -0.0000182 0.0000143 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE GRADIENT NO. TYPE I J K L M N (ANG,DEG) (H/B,H/RAD) ------------------------------------------------------------------------------ 1 STRETCH 2 1 1.5424793 -0.0000082 2 STRETCH 3 1 1.0857388 0.0000010 3 BEND 3 1 2 110.9245283 -0.0000204 4 STRETCH 4 1 1.0854851 -0.0000111 5 BEND 4 1 2 111.3614118 -0.0000029 6 TORSION 4 1 2 3 121.3027713 0.0000009 7 STRETCH 5 1 1.0860553 -0.0000055 8 BEND 5 1 2 110.4751193 -0.0000220 9 TORSION 5 1 2 3 -118.7079185 0.0000274 10 STRETCH 6 2 1.0854710 -0.0000256 11 BEND 6 2 1 111.3710017 0.0000500 12 TORSION 6 2 1 3 -88.7294715 -0.0000926 13 STRETCH 7 2 1.0857245 -0.0000168 14 BEND 7 2 1 110.9095942 -0.0000398 15 TORSION 7 2 1 3 149.9999760 -0.0068007 16 STRETCH 8 2 1.0860369 -0.0000159 17 BEND 8 2 1 110.4847911 -0.0000242 18 TORSION 8 2 1 3 31.2858004 0.0000389 MAXIMUM GRADIENT = 0.0000926 RMS GRADIENT = 0.0000315 ***** EQUILIBRIUM GEOMETRY LOCATED ***** (SUBJECT TO 1 CONSTRAINT(S)) Ethane COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ C 6.0 -0.7711459635 -0.0100416176 0.0070842596 C 6.0 0.7711193742 0.0086670630 -0.0105219234 H 1.0 -1.1725469131 0.9907634935 -0.1197820698 H 1.0 -1.1678041967 -0.6475413472 -0.7768381295 H 1.0 -1.1356977895 -0.3835640559 0.9595017494 H 1.0 1.1564633774 -0.0952829704 -1.0199532579 H 1.0 1.1753597554 -0.7917829456 0.6015787541 H 1.0 1.1445423605 0.9437744901 0.3964246979 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ------------------------------------------------------------------------------ 1 STRETCH 2 1 2.9148634 1.5424793 2 STRETCH 3 1 2.0517489 1.0857388 3 BEND 3 1 2 1.9359982 110.9245283 4 STRETCH 4 1 2.0512696 1.0854851 5 BEND 4 1 2 1.9436233 111.3614118 6 TORSION 4 1 2 3 2.1171328 121.3027713 7 STRETCH 5 1 2.0523471 1.0860553 8 BEND 5 1 2 1.9281546 110.4751193 9 TORSION 5 1 2 3 -2.0718440 -118.7079185 10 STRETCH 6 2 2.0512429 1.0854710 11 BEND 6 2 1 1.9437907 111.3710017 12 TORSION 6 2 1 3 -1.5486214 -88.7294715 13 STRETCH 7 2 2.0517220 1.0857245 14 BEND 7 2 1 1.9357376 110.9095942 15 TORSION 7 2 1 3 2.6179935 149.9999760 16 STRETCH 8 2 2.0523123 1.0860369 17 BEND 8 2 1 1.9283234 110.4847911 18 TORSION 8 2 1 3 0.5460402 31.2858004 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS C C 1 1.5424793 H 1 1.0857388 2 110.9245283 H 1 1.0854851 2 111.3614118 3 121.3027713 0 H 1 1.0860553 2 110.4751193 3 -118.7079185 0 H 2 1.0854710 1 111.3710017 3 -88.7294715 0 H 2 1.0857245 1 110.9095942 3 149.9999760 0 H 2 1.0860369 1 110.4847911 3 31.2858004 0 INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ C C H H 1 C 0.0000000 1.5424793 * 1.0857388 * 1.0854851 * 2 C 1.5424793 * 0.0000000 2.1804334 * 2.1856977 * 3 H 1.0857388 * 2.1804334 * 0.0000000 1.7651595 * 4 H 1.0854851 * 2.1856977 * 1.7651595 * 0.0000000 5 H 1.0860553 * 2.1750271 * 1.7478523 * 1.7565850 * 6 H 2.1858065 * 1.0854710 * 2.7228834 * 2.4013151 * 7 H 2.1802357 * 1.0857245 * 3.0348804 2.7223622 * 8 H 2.1751351 * 1.0860369 * 2.3743589 * 3.0423311 H H H H 1 C 1.0860553 * 2.1858065 * 2.1802357 * 2.1751351 * 2 C 2.1750271 * 1.0854710 * 1.0857245 * 1.0860369 * 3 H 1.7478523 * 2.7228834 * 3.0348804 2.3743589 * 4 H 1.7565850 * 2.4013151 * 2.7223622 * 3.0423311 5 H 0.0000000 3.0422608 2.3739710 * 2.6978470 * 6 H 3.0422608 0.0000000 1.7648896 * 1.7566756 * 7 H 2.3739710 * 1.7648896 * 0.0000000 1.7479123 * 8 H 2.6978470 * 1.7566756 * 1.7479123 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 42.2143611311 ELECTRONIC ENERGY = -120.5183265531 TOTAL ENERGY = -78.3039654220 ------------------ MOLECULAR ORBITALS ------------------ 1 2 3 4 5 -11.0349 -11.0346 -0.9795 -0.8129 -0.5721 A A A A A 1 C 1 S -0.704583 0.698234 0.165416 0.145597 -0.001041 2 C 1 S -0.030793 0.022613 -0.454875 -0.437223 0.003882 3 C 1 X -0.002581 -0.003341 -0.056951 0.148065 -0.004810 4 C 1 Y -0.000042 -0.000031 -0.001008 0.001688 -0.163720 5 C 1 Z -0.000046 0.000110 -0.000947 -0.003527 -0.364977 6 C 2 S 0.697512 0.705297 0.165421 -0.145591 -0.001034 7 C 2 S 0.030564 0.022923 -0.454888 0.437202 0.003858 8 C 2 X -0.002613 0.003316 0.056924 0.148103 0.000242 9 C 2 Y 0.000012 0.000083 -0.000172 0.002972 -0.150716 10 C 2 Z 0.000091 0.000021 -0.002012 -0.000320 -0.370306 11 H 3 S 0.005056 -0.004880 -0.112188 -0.168859 -0.087177 12 H 4 S 0.005044 -0.004877 -0.111786 -0.169188 0.304795 13 H 5 S 0.005061 -0.004888 -0.112465 -0.168767 -0.217212 14 H 6 S -0.004995 -0.004928 -0.111787 0.169201 0.302638 15 H 7 S -0.005007 -0.004931 -0.112206 0.168845 -0.079729 16 H 8 S -0.005012 -0.004939 -0.112462 0.168765 -0.222536 6 7 8 9 10 -0.5706 -0.4713 -0.4606 -0.4583 0.6424 A A A A A 1 C 1 S -0.000242 -0.022105 -0.000338 -0.000644 -0.003808 2 C 1 S 0.000830 0.093636 0.001051 0.002691 0.022292 3 C 1 X -0.006939 0.540156 -0.005675 0.003017 0.007635 4 C 1 Y 0.369554 -0.001098 -0.157783 0.371673 0.629142 5 C 1 Z -0.153669 -0.007082 -0.375736 -0.170238 -0.345808 6 C 2 S 0.000192 -0.022110 0.000394 -0.000632 0.003722 7 C 2 S -0.000643 0.093657 -0.001294 0.002655 -0.021734 8 C 2 X -0.006795 -0.540200 0.000362 -0.003277 0.009007 9 C 2 Y 0.366673 -0.001314 0.161619 -0.380057 0.685763 10 C 2 Z -0.161081 0.000837 0.374419 0.149864 -0.210647 11 H 3 S 0.304111 -0.150792 -0.095855 0.372598 -0.675319 12 H 4 S -0.084613 -0.142255 0.373770 -0.099753 0.132003 13 H 5 S -0.219557 -0.138476 -0.279238 -0.281203 0.535142 14 H 6 S 0.092078 -0.143019 -0.371253 -0.107694 -0.143884 15 H 7 S -0.306136 -0.150611 0.088218 0.374584 0.678431 16 H 8 S 0.214185 -0.137873 0.285440 -0.275150 -0.527153 11 12 13 14 15 0.6467 0.6834 0.7365 0.7843 0.7987 A A A A A 1 C 1 S 0.002153 -0.100065 -0.149556 -0.173202 -0.002142 2 C 1 S -0.014070 0.575561 0.968873 1.105945 0.013776 3 C 1 X 0.016110 0.976070 -0.442635 -0.224053 0.010853 4 C 1 Y 0.322977 -0.011551 0.006800 -0.077907 -0.769450 5 C 1 Z 0.642935 -0.022418 0.018150 -0.134034 0.365077 6 C 2 S 0.002287 0.100100 -0.149407 0.173337 -0.000449 7 C 2 S -0.014824 -0.575786 0.967959 -1.106842 0.002960 8 C 2 X -0.006528 0.976202 0.442917 -0.222557 -0.011192 9 C 2 Y 0.236743 0.002321 0.005770 0.035434 0.799487 10 C 2 Z 0.680012 0.012941 0.013467 0.154328 -0.294559 11 H 3 S -0.202535 0.074157 -0.530335 -0.488050 0.654299 12 H 4 S 0.702160 0.036831 -0.511974 -0.667157 -0.151620 13 H 5 S -0.479098 0.049720 -0.523129 -0.452894 -0.524452 14 H 6 S 0.699668 -0.037298 -0.511089 0.668713 -0.155218 15 H 7 S -0.191282 -0.074296 -0.530324 0.484194 0.662167 16 H 8 S -0.488117 -0.048756 -0.522917 0.456637 -0.513991 16 0.8037 A 1 C 1 S 0.035546 2 C 1 S -0.227245 3 C 1 X 0.013358 4 C 1 Y -0.385832 5 C 1 Z -0.746664 6 C 2 S -0.035483 7 C 2 S 0.226834 8 C 2 X 0.022835 9 C 2 Y 0.264919 10 C 2 Z 0.796995 11 H 3 S 0.341249 12 H 4 S -0.570987 13 H 5 S 0.540903 14 H 6 S 0.569186 15 H 7 S -0.331786 16 H 8 S -0.547898 ------------------------------ properties for the RHF density ------------------------------ ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000 ONE ELECTRON ENERGY = -188.2471287988 TWO ELECTRON ENERGY = 67.7288022457 NUCLEAR REPULSION ENERGY = 42.2143611311 ------------------ TOTAL ENERGY = -78.3039654220 ELECTRON-ELECTRON POTENTIAL ENERGY = 67.7288022457 NUCLEUS-ELECTRON POTENTIAL ENERGY = -265.9220922926 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 42.2143611311 ------------------ TOTAL POTENTIAL ENERGY = -155.9789289158 TOTAL KINETIC ENERGY = 77.6749634938 VIRIAL RATIO (V/T) = 2.0080978722 --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES --------------------------------------- MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 1.011482 0.991494 0.720102 0.577677 0.558870 2 0.991286 1.011691 0.720135 0.577653 0.558230 3 -0.000466 -0.000526 0.093366 0.140624 0.023052 4 -0.000466 -0.000525 0.092504 0.141166 0.277903 5 -0.000466 -0.000527 0.093999 0.140549 0.140820 6 -0.000456 -0.000535 0.092505 0.141189 0.273998 7 -0.000456 -0.000536 0.093399 0.140599 0.019307 8 -0.000456 -0.000537 0.093991 0.140544 0.147821 6 7 8 9 2.000000 2.000000 2.000000 2.000000 1 0.558681 0.836169 0.459915 0.461545 2 0.559369 0.836163 0.460507 0.460916 3 0.275414 0.059743 0.021697 0.328426 4 0.021185 0.053345 0.332033 0.023833 5 0.144038 0.050751 0.185802 0.186789 6 0.025102 0.053897 0.327528 0.027752 7 0.279123 0.059606 0.018371 0.331920 8 0.137088 0.050326 0.194147 0.178819 ----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 C 1 S 1.99201 1.98531 2 C 1 S 1.18189 1.01146 3 C 1 X 0.96319 0.99924 4 C 1 Y 1.01910 1.04410 5 C 1 Z 1.01974 1.04487 6 C 2 S 1.99201 1.98532 7 C 2 S 1.18188 1.01145 8 C 2 X 0.96319 0.99924 9 C 2 Y 1.02039 1.04568 10 C 2 Z 1.01847 1.04332 11 H 3 S 0.94133 0.97166 12 H 4 S 0.94098 0.97137 13 H 5 S 0.94175 0.97197 14 H 6 S 0.94098 0.97137 15 H 7 S 0.94133 0.97167 16 H 8 S 0.94174 0.97196 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2) 1 2 3 4 5 1 4.7209291 2 0.3605771 4.7209367 3 0.3851829 -0.0202990 0.6239757 4 0.3854499 -0.0200837 -0.0217125 0.6222414 5 0.3846374 -0.0204614 -0.0226923 -0.0221363 0.6255819 6 -0.0200774 0.3854508 0.0001684 -0.0046794 0.0017304 7 -0.0203078 0.3851797 0.0017555 0.0001683 -0.0050561 8 -0.0204569 0.3846479 -0.0050500 0.0017300 0.0001513 6 7 8 6 0.6222467 7 -0.0217284 0.6240078 8 -0.0221316 -0.0226855 0.6255380 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 C 6.175934 -0.175934 6.084994 -0.084994 2 C 6.175948 -0.175948 6.085005 -0.085005 3 H 0.941329 0.058671 0.971663 0.028337 4 H 0.940978 0.059022 0.971369 0.028631 5 H 0.941755 0.058245 0.971970 0.028030 6 H 0.940979 0.059021 0.971372 0.028628 7 H 0.941334 0.058666 0.971667 0.028333 8 H 0.941743 0.058257 0.971960 0.028040 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 ------------------------------- BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 1.542 1.007 1 3 1.086 0.985 1 4 1.085 0.985 1 5 1.086 0.985 2 6 1.085 0.985 2 7 1.086 0.985 2 8 1.086 0.985 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 C 3.967 3.967 0.000 2 C 3.967 3.967 0.000 3 H 0.997 0.997 0.000 4 H 0.997 0.997 0.000 5 H 0.997 0.997 0.000 6 H 0.997 0.997 0.000 7 H 0.997 0.997 0.000 8 H 0.997 0.997 0.000 --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE 0.000000 0.000000 0.000000 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000064 0.003987 0.009973 0.010741 ...... END OF PROPERTY EVALUATION ...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.55% ......END OF NBO ANALYSIS...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% $VIB IVIB= 0 IATOM= 0 ICOORD= 0 E= -78.3039654220 -5.959518888E-05-8.724157605E-05-3.731519919E-03 1.870970410E-05-2.503765240E-03 -2.704414151E-03 4.384851349E-05 4.700070577E-04 3.560256774E-03 5.341522275E-06 5.815981782E-06 7.875851156E-06 1.186172966E-05 1.394445389E-05 3.726868029E-06 1.435162515E-05-4.448560711E-05 3.762255426E-05-1.827628242E-05 2.163928615E-03 2.812124330E-03-1.624162358E-05-1.820368501E-05 1.432769201E-05 6.396770862E-05 3.987423323E-03 9.973241898E-03 ......END OF GEOMETRY SEARCH...... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.54% ---- SURFACE MAPPING GEOMETRY ---- COORD 1= 89.99323 COORD 2= 0.00000 HAS ENERGY VALUE -78.3039654220 C -0.7711459635 -0.0100416176 0.0070842596 C 0.7711193742 0.0086670630 -0.0105219234 H -1.1725469131 0.9907634935 -0.1197820698 H -1.1678041967 -0.6475413472 -0.7768381295 H -1.1356977895 -0.3835640559 0.9595017494 H 1.1564633774 -0.0952829704 -1.0199532579 H 1.1753597554 -0.7917829456 0.6015787541 H 1.1445423605 0.9437744901 0.3964246979 ---------------------------------- OVERALL RESULTS OF THE RELAXED POTENTIAL SURFACE SCAN ------------------------------------ ICOORD1, | COORD1 | ENERGY ---------------+-------------------- 1 ( -60.00675)| -78.3016053799 2 ( -56.94552)| -78.3016366134 3 ( -53.88430)| -78.3017293407 4 ( -50.82307)| -78.3018806843 5 ( -47.76185)| -78.3020860431 6 ( -44.70063)| -78.3023392625 7 ( -41.63940)| -78.3026329175 8 ( -38.57818)| -78.3029585877 9 ( -35.51695)| -78.3033071893 10 ( -32.45573)| -78.3036692882 11 ( -29.39451)| -78.3040353695 12 ( -26.33328)| -78.3043960837 13 ( -23.27206)| -78.3047424496 14 ( -20.21083)| -78.3050661404 15 ( -17.14961)| -78.3053594900 16 ( -14.08839)| -78.3056157239 17 ( -11.02716)| -78.3058290442 18 ( -7.96594)| -78.3059946769 19 ( -4.90471)| -78.3061090688 20 ( -1.84349)| -78.3061696705 21 ( 1.21773)| -78.3061752086 22 ( 4.27896)| -78.3061255404 23 ( 7.34018)| -78.3060218113 24 ( 10.40140)| -78.3058662136 25 ( 13.46263)| -78.3056621806 26 ( 16.52385)| -78.3054142862 27 ( 19.58508)| -78.3051279797 28 ( 22.64630)| -78.3048098762 29 ( 25.70752)| -78.3044674299 30 ( 28.76875)| -78.3041088734 31 ( 31.82997)| -78.3037430550 32 ( 34.89120)| -78.3033792691 33 ( 37.95242)| -78.3030270457 34 ( 41.01364)| -78.3026959398 35 ( 44.07487)| -78.3023950689 36 ( 47.13609)| -78.3021330984 37 ( 50.19732)| -78.3019175843 38 ( 53.25854)| -78.3017549896 39 ( 56.31976)| -78.3016502481 40 ( 59.38099)| -78.3016065754 41 ( 62.44221)| -78.3016253732 42 ( 65.50344)| -78.3017060006 43 ( 68.56466)| -78.3018460345 44 ( 71.62588)| -78.3020412199 45 ( 74.68711)| -78.3022857517 46 ( 77.74833)| -78.3025724185 47 ( 80.80956)| -78.3028928801 48 ( 83.87078)| -78.3032382713 49 ( 86.93200)| -78.3035989779 50 ( 89.99323)| -78.3039654220 ENERGY DELTA MAP(S) (W.R. TO THE LOWEST FOUND) ------------------------------------ ICOORD1, | ENERGY COORD1 | DELTA ---------------+-------------------- 1 ( -60.00675)| 0.0045698287 2 ( -56.94552)| 0.0045385953 3 ( -53.88430)| 0.0044458679 4 ( -50.82307)| 0.0042945244 5 ( -47.76185)| 0.0040891655 6 ( -44.70063)| 0.0038359461 7 ( -41.63940)| 0.0035422911 8 ( -38.57818)| 0.0032166209 9 ( -35.51695)| 0.0028680193 10 ( -32.45573)| 0.0025059204 11 ( -29.39451)| 0.0021398391 12 ( -26.33328)| 0.0017791249 13 ( -23.27206)| 0.0014327590 14 ( -20.21083)| 0.0011090682 15 ( -17.14961)| 0.0008157187 16 ( -14.08839)| 0.0005594848 17 ( -11.02716)| 0.0003461644 18 ( -7.96594)| 0.0001805317 19 ( -4.90471)| 0.0000661398 20 ( -1.84349)| 0.0000055381 21 ( 1.21773)| 0.0000000000 22 ( 4.27896)| 0.0000496682 23 ( 7.34018)| 0.0001533974 24 ( 10.40140)| 0.0003089950 25 ( 13.46263)| 0.0005130280 26 ( 16.52385)| 0.0007609224 27 ( 19.58508)| 0.0010472289 28 ( 22.64630)| 0.0013653324 29 ( 25.70752)| 0.0017077787 30 ( 28.76875)| 0.0020663352 31 ( 31.82997)| 0.0024321536 32 ( 34.89120)| 0.0027959395 33 ( 37.95242)| 0.0031481629 34 ( 41.01364)| 0.0034792688 35 ( 44.07487)| 0.0037801397 36 ( 47.13609)| 0.0040421102 37 ( 50.19732)| 0.0042576243 38 ( 53.25854)| 0.0044202190 39 ( 56.31976)| 0.0045249605 40 ( 59.38099)| 0.0045686332 41 ( 62.44221)| 0.0045498354 42 ( 65.50344)| 0.0044692080 43 ( 68.56466)| 0.0043291741 44 ( 71.62588)| 0.0041339887 45 ( 74.68711)| 0.0038894569 46 ( 77.74833)| 0.0036027902 47 ( 80.80956)| 0.0032823285 48 ( 83.87078)| 0.0029369373 49 ( 86.93200)| 0.0025762307 50 ( 89.99323)| 0.0022097866 ... DONE WITH RELAXED POTENTIAL SURFACE SCAN ... TIMING STATISTICS ON RANK 0: CPU TIME: STEP = 0.00 , TOTAL = 10.8 SECONDS ( 0.2 MIN) WALL CLOCK TIME: STEP = 0.00 , TOTAL = 11.3 SECONDS ( 0.2 MIN) CPU UTILIZATION: STEP = 0.00%, TOTAL = 95.53% RANK 0 I/O STATISTICS: DATA READ TOTAL = 109.645 MB, DATA WRITTEN TOTAL = 75.451 MB OVERALL I/O STATISTICS: DATA READ TOTAL = 226.242 MB, DATA WRITTEN TOTAL = 94.233 MB OVERALL TIMING STATISTICS: GLOBAL CPU TIME ELAPSED = 32.5 SECONDS ( 0.5 MIN) RANK 0 WALL CLOCK TIME = 11.3 SECONDS ( 0.2 MIN) JOB CPU UTILIZATION: TOTAL = 288.12%, PER RANK AVERAGE = 96.04% 446962 WORDS OF DYNAMIC MEMORY USED 178816 BYTES OF HEAP MEMORY USED, 130103 BYTES REMAIN IN USE EXECUTION OF FIREFLY TERMINATED NORMALLY 9:30:33 13-OCT-2017